diff --git "a/data/Reactivity.csv" "b/data/Reactivity.csv"
--- "a/data/Reactivity.csv"
+++ "b/data/Reactivity.csv"
@@ -1,3108 +1,3108 @@
-Type,DatasetName,AID,ID,IDType,SMILES
-Reactivity,,672,66541,CID,Cn1ncnc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,672,647501,CID,CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,672,653297,CID,CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,672,787437,CID,N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
-Reactivity,,682,10667,CID,O=C1C=Cc2ccccc2C1=O
-Reactivity,,682,66541,CID,Cn1ncnc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,682,597363,CID,CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
-Reactivity,,682,647501,CID,CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,682,653297,CID,CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
-Reactivity,,682,657484,CID,Oc1ccc2ccccc2c1C=NC12CN3CCN(CN(C3)C1)C2
-Reactivity,,682,659226,CID,CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
-Reactivity,,682,767530,CID,Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
-Reactivity,,682,774975,CID,COc1ccc2noc3c2c1C(=O)c1ccccc1-3
-Reactivity,,682,787437,CID,N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
-Reactivity,,682,1910302,CID,CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
-Reactivity,,682,2997948,CID,N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
-Reactivity,,682,3237318,CID,O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00380170-01,REGID,CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00380761-01,REGID,COC1C(CO)OC(n2cnc3c(=O)[nH]cnc32)C1O
-Reactivity,Thiol_training_set,,NCGC00379172-01,REGID,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
-Reactivity,Thiol_training_set,,NCGC00169485-03,REGID,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
-Reactivity,Thiol_training_set,,NCGC00384772-01,REGID,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12
-Reactivity,Thiol_training_set,,NCGC00350360-01,REGID,COc1cccc(NCCC2(c3ccccc3)CC(C)(C)OC(C)(C)C2)c1
-Reactivity,Thiol_training_set,,NCGC00180342-02,REGID,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2
-Reactivity,Thiol_training_set,,NCGC00169934-02,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00247624-03,REGID,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
-Reactivity,Thiol_training_set,,NCGC00483924-01,REGID,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
-Reactivity,Thiol_training_set,,NCGC00345492-11,REGID,COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
-Reactivity,Thiol_training_set,,NCGC00381233-01,REGID,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00381226-01,REGID,COc1ccc(OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)cc1OC
-Reactivity,Thiol_training_set,,NCGC00485360-01,REGID,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C
-Reactivity,Thiol_training_set,,NCGC00180693-03,REGID,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385789-01,REGID,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O
-Reactivity,Thiol_training_set,,NCGC00346594-02,REGID,CC1(C)C[C@@H](C(=O)O)C2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
-Reactivity,Thiol_training_set,,NCGC00346496-04,REGID,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
-Reactivity,Thiol_training_set,,NCGC00169192-02,REGID,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00386501-01,REGID,CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
-Reactivity,Thiol_training_set,,NCGC00381184-01,REGID,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00386009-01,REGID,CC(/C=C/C1(O)C2(C)COC1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00378690-01,REGID,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
-Reactivity,Thiol_training_set,,NCGC00169236-03,REGID,CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO
-Reactivity,Thiol_training_set,,NCGC00169534-02,REGID,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
-Reactivity,Thiol_training_set,,NCGC00381246-01,REGID,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00246958-03,REGID,CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1
-Reactivity,Thiol_training_set,,NCGC00017256-11,REGID,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
-Reactivity,Thiol_training_set,,NCGC00385885-01,REGID,C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12
-Reactivity,Thiol_training_set,,NCGC00385480-01,REGID,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O
-Reactivity,Thiol_training_set,,NCGC00380157-01,REGID,COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00381082-01,REGID,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1
-Reactivity,Thiol_training_set,,NCGC00168908-03,REGID,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)cc1
-Reactivity,Thiol_training_set,,NCGC00167485-02,REGID,C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN[S+](N)(=O)[O-])C3)[C@@H](C)[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00380665-01,REGID,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380849-01,REGID,C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
-Reactivity,Thiol_training_set,,NCGC00385812-01,REGID,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00371133-07,REGID,CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
-Reactivity,Thiol_training_set,,NCGC00384847-01,REGID,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00402255-01,REGID,CN(C)C(=O)Nc1cc(-c2ccccc2)ccc1N(C)C
-Reactivity,Thiol_training_set,,NCGC00385714-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1
-Reactivity,Thiol_training_set,,NCGC00169662-02,REGID,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00370928-02,REGID,O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
-Reactivity,Thiol_training_set,,NCGC00381007-01,REGID,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O
-Reactivity,Thiol_training_set,,NCGC00169088-03,REGID,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1
-Reactivity,Thiol_training_set,,NCGC00386755-03,REGID,CCC(=O)N1CCc2cc(OC)c(O)cc2C1
-Reactivity,Thiol_training_set,,NCGC00386271-03,REGID,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1
-Reactivity,Thiol_training_set,,NCGC00386497-01,REGID,COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00386415-04,REGID,CC[S+](=O)([O-])N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
-Reactivity,Thiol_training_set,,NCGC00378811-02,REGID,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
-Reactivity,Thiol_training_set,,NCGC00380390-01,REGID,CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O
-Reactivity,Thiol_training_set,,NCGC00385588-01,REGID,COC(=O)CC1(O)C(=O)Nc2ccccc21
-Reactivity,Thiol_training_set,,NCGC00370774-02,REGID,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00384765-01,REGID,CC1[C@@H](O)[C@@H](O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O
-Reactivity,Thiol_training_set,,NCGC00385305-01,REGID,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23
-Reactivity,Thiol_training_set,,NCGC00263183-10,REGID,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
-Reactivity,Thiol_training_set,,NCGC00380620-01,REGID,CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00385706-01,REGID,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145
-Reactivity,Thiol_training_set,,NCGC00384821-01,REGID,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00378823-01,REGID,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1
-Reactivity,Thiol_training_set,,NCGC00381231-01,REGID,C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O
-Reactivity,Thiol_training_set,,NCGC00385649-01,REGID,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O
-Reactivity,Thiol_training_set,,NCGC00370849-01,REGID,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1
-Reactivity,Thiol_training_set,,NCGC00385169-01,REGID,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385198-01,REGID,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00384661-01,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)OC)[C@@H](O)C(O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00385096-01,REGID,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00386033-01,REGID,CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385296-01,REGID,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00169062-04,REGID,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380203-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00390629-01,REGID,N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1
-Reactivity,Thiol_training_set,,NCGC00380650-01,REGID,CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O
-Reactivity,Thiol_training_set,,NCGC00249888-04,REGID,C/C1=C2/N=C(C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)([O-])OC2C(CO)OC(n3c[n+]([Co+])c4cc(C)c(C)cc43)C2O)C2(C)N=C(/C(C)=C3/N=C(/C=C4\N=C1C(CCC(N)=O)C4(C)C)C(CCC(N)=O)C3(C)CC(N)=O)C(CCC(N)=O)C2(C)CC(N)=O.[C-]#N
-Reactivity,Thiol_training_set,,NCGC00385969-01,REGID,CC1(C)CC2C(C1)C1(C)CCC13OC3(CO)C2O
-Reactivity,Thiol_training_set,,NCGC00381099-01,REGID,C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1
-Reactivity,Thiol_training_set,,NCGC00179804-02,REGID,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C
-Reactivity,Thiol_training_set,,NCGC00385655-01,REGID,C=C1C(=O)OC2CC3(C)C(CC12)C(C)=CC(O)C3OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00344391-03,REGID,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)[S+](=O)([O-])c1ccc(F)cc1
-Reactivity,Thiol_training_set,,NCGC00380511-01,REGID,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00347812-02,REGID,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2
-Reactivity,Thiol_training_set,,NCGC00351598-08,REGID,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
-Reactivity,Thiol_training_set,,NCGC00385717-01,REGID,C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385481-01,REGID,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO
-Reactivity,Thiol_training_set,,NCGC00485083-01,REGID,CCOc1ccc(Cc2nc(-c3c(C)nc4ccccn34)cs2)cc1
-Reactivity,Thiol_training_set,,NCGC00042134-05,REGID,CC(=O)NC(Cc1ccccc1)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00384900-01,REGID,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00380985-01,REGID,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00384906-01,REGID,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1
-Reactivity,Thiol_training_set,,NCGC00384934-01,REGID,O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00390563-01,REGID,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1
-Reactivity,Thiol_training_set,,NCGC00385958-01,REGID,CCC(C)(O)C1(C(=O)O)COC(=O)C1
-Reactivity,Thiol_training_set,,NCGC00380966-01,REGID,CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1
-Reactivity,Thiol_training_set,,NCGC00384762-01,REGID,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00179061-05,REGID,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
-Reactivity,Thiol_training_set,,NCGC00379153-02,REGID,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N[S+](C)(=O)[O-])n1
-Reactivity,Thiol_training_set,,NCGC00384760-01,REGID,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C
-Reactivity,Thiol_training_set,,NCGC00023414-05,REGID,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
-Reactivity,Thiol_training_set,,NCGC00179844-02,REGID,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385986-01,REGID,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O
-Reactivity,Thiol_training_set,,NCGC00169210-02,REGID,C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(O)[C@@H]1OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00163356-04,REGID,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
-Reactivity,Thiol_training_set,,NCGC00384667-01,REGID,OC/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00380506-01,REGID,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385751-01,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C
-Reactivity,Thiol_training_set,,NCGC00380939-01,REGID,COc1cc(C(N)=O)nc(-c2ccccn2)c1O
-Reactivity,Thiol_training_set,,NCGC00385915-01,REGID,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1
-Reactivity,Thiol_training_set,,NCGC00386074-01,REGID,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00370721-04,REGID,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
-Reactivity,Thiol_training_set,,NCGC00169009-02,REGID,C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C
-Reactivity,Thiol_training_set,,NCGC00387261-01,REGID,CCOc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
-Reactivity,Thiol_training_set,,NCGC00380452-01,REGID,O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00274066-05,REGID,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
-Reactivity,Thiol_training_set,,NCGC00385777-01,REGID,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385696-01,REGID,CC(O)/C=C/C1(O)C(C)C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00386037-01,REGID,C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00347847-02,REGID,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00381403-01,REGID,CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132
-Reactivity,Thiol_training_set,,NCGC00247521-02,REGID,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2
-Reactivity,Thiol_training_set,,NCGC00384836-01,REGID,CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380173-01,REGID,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12
-Reactivity,Thiol_training_set,,NCGC00167811-13,REGID,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
-Reactivity,Thiol_training_set,,NCGC00379077-01,REGID,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
-Reactivity,Thiol_training_set,,NCGC00381304-01,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12
-Reactivity,Thiol_training_set,,NCGC00385037-01,REGID,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
-Reactivity,Thiol_training_set,,NCGC00385823-01,REGID,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13
-Reactivity,Thiol_training_set,,NCGC00380520-01,REGID,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO
-Reactivity,Thiol_training_set,,NCGC00389582-02,REGID,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
-Reactivity,Thiol_training_set,,NCGC00385887-01,REGID,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1
-Reactivity,Thiol_training_set,,NCGC00380684-01,REGID,CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1
-Reactivity,Thiol_training_set,,NCGC00379057-01,REGID,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
-Reactivity,Thiol_training_set,,NCGC00385808-01,REGID,COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C
-Reactivity,Thiol_training_set,,NCGC00386398-03,REGID,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
-Reactivity,Thiol_training_set,,NCGC00347378-02,REGID,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O
-Reactivity,Thiol_training_set,,NCGC00384897-01,REGID,O=C(OCC(O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00385029-01,REGID,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385771-01,REGID,CC(C)(O)c1ccc2c(c1)C(=O)CC1[C@](C)(CO)CCC[C@]21C
-Reactivity,Thiol_training_set,,NCGC00385407-01,REGID,CC(NC(=O)CC(=O)O)c1nc2ccccc2c(=O)[nH]1
-Reactivity,Thiol_training_set,,NCGC00390359-01,REGID,OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
-Reactivity,Thiol_training_set,,NCGC00380624-01,REGID,CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O
-Reactivity,Thiol_training_set,,NCGC00384573-01,REGID,O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00371145-02,REGID,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2
-Reactivity,Thiol_training_set,,NCGC00386303-01,REGID,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1
-Reactivity,Thiol_training_set,,NCGC00351540-01,REGID,O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
-Reactivity,Thiol_training_set,,NCGC00169586-03,REGID,CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12
-Reactivity,Thiol_training_set,,NCGC00389816-01,REGID,CC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)C1CC1)c1ccccc1F)C2
-Reactivity,Thiol_training_set,,NCGC00385813-01,REGID,COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00380850-01,REGID,C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00378622-10,REGID,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
-Reactivity,Thiol_training_set,,NCGC00484066-01,REGID,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
-Reactivity,Thiol_training_set,,NCGC00169154-02,REGID,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O
-Reactivity,Thiol_training_set,,NCGC00380507-01,REGID,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384838-01,REGID,COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00385422-01,REGID,CN1c2ccccc2C(=O)N2CCC3c4ccccc4NC3C21
-Reactivity,Thiol_training_set,,NCGC00385830-01,REGID,CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00169206-02,REGID,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O
-Reactivity,Thiol_training_set,,NCGC00385909-01,REGID,C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12
-Reactivity,Thiol_training_set,,NCGC00015468-06,REGID,CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
-Reactivity,Thiol_training_set,,NCGC00169079-02,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00356068-01,REGID,Cc1cc(/N=N/c2ccc([S+](=O)([O-])Nc3ccccn3)cc2)c(N)cc1O
-Reactivity,Thiol_training_set,,NCGC00385036-01,REGID,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C
-Reactivity,Thiol_training_set,,NCGC00390644-02,REGID,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
-Reactivity,Thiol_training_set,,NCGC00381428-01,REGID,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)=C(C)C(OO)C3/C=C(\C)CCC(O)C1O
-Reactivity,Thiol_training_set,,NCGC00388427-01,REGID,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O
-Reactivity,Thiol_training_set,,NCGC00385774-01,REGID,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00381427-01,REGID,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1
-Reactivity,Thiol_training_set,,NCGC00167831-05,REGID,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
-Reactivity,Thiol_training_set,,NCGC00380436-01,REGID,CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00380992-01,REGID,CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C
-Reactivity,Thiol_training_set,,NCGC00385097-01,REGID,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00381426-01,REGID,NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1
-Reactivity,Thiol_training_set,,NCGC00387783-01,REGID,c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1
-Reactivity,Thiol_training_set,,NCGC00385586-01,REGID,CCC(O)C(C)C1CCC(C(C)C(=O)O)O1
-Reactivity,Thiol_training_set,,NCGC00371089-01,REGID,Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2
-Reactivity,Thiol_training_set,,NCGC00380254-01,REGID,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O
-Reactivity,Thiol_training_set,,NCGC00386929-02,REGID,CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00385390-01,REGID,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O
-Reactivity,Thiol_training_set,,NCGC00380686-01,REGID,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O
-Reactivity,Thiol_training_set,,NCGC00408906-01,REGID,COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
-Reactivity,Thiol_training_set,,NCGC00385793-01,REGID,C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384994-01,REGID,C=C(C(=O)OC)C1CCC2(C)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)C(C)C2C1O
-Reactivity,Thiol_training_set,,NCGC00378862-01,REGID,CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br
-Reactivity,Thiol_training_set,,NCGC00381166-01,REGID,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO
-Reactivity,Thiol_training_set,,NCGC00381323-01,REGID,C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00380353-01,REGID,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C
-Reactivity,Thiol_training_set,,NCGC00179768-02,REGID,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O
-Reactivity,Thiol_training_set,,NCGC00344053-09,REGID,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
-Reactivity,Thiol_training_set,,NCGC00168804-02,REGID,COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00168813-03,REGID,C=C[C@@]12COC(=O)C(=C)C1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2
-Reactivity,Thiol_training_set,,NCGC00169052-03,REGID,CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1
-Reactivity,Thiol_training_set,,NCGC00379215-03,REGID,Cc1ccc([S+](=O)([O-])c2ccc([N+](=O)[O-])o2)cc1
-Reactivity,Thiol_training_set,,NCGC00408826-01,REGID,COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00379046-01,REGID,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
-Reactivity,Thiol_training_set,,NCGC00347242-02,REGID,CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1
-Reactivity,Thiol_training_set,,NCGC00485610-01,REGID,O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc([S+](=O)([O-])Nc2ccccn2)cc1
-Reactivity,Thiol_training_set,,NCGC00347878-02,REGID,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00485396-01,REGID,CC(C)[S+](=O)([O-])NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1
-Reactivity,Thiol_training_set,,NCGC00485239-01,REGID,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
-Reactivity,Thiol_training_set,,NCGC00387761-01,REGID,O=C(O)c1cc(-c2c(-c3ccccc3)nn3ccccc23)nnc1O
-Reactivity,Thiol_training_set,,NCGC00169423-02,REGID,C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCC1=CC(=O)OC1O
-Reactivity,Thiol_training_set,,NCGC00385396-01,REGID,CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1
-Reactivity,Thiol_training_set,,NCGC00384878-01,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO
-Reactivity,Thiol_training_set,,NCGC00371031-01,REGID,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
-Reactivity,Thiol_training_set,,NCGC00380210-01,REGID,CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00381257-01,REGID,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O
-Reactivity,Thiol_training_set,,NCGC00386373-01,REGID,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC
-Reactivity,Thiol_training_set,,NCGC00169955-02,REGID,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385219-01,REGID,C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12
-Reactivity,Thiol_training_set,,NCGC00380816-01,REGID,C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00380175-01,REGID,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
-Reactivity,Thiol_training_set,,NCGC00168851-03,REGID,O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00380706-01,REGID,C[C@@H]1C[C@@H](O)[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O
-Reactivity,Thiol_training_set,,NCGC00385339-01,REGID,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00169695-02,REGID,COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc1OC
-Reactivity,Thiol_training_set,,NCGC00380773-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1
-Reactivity,Thiol_training_set,,NCGC00385463-01,REGID,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12
-Reactivity,Thiol_training_set,,NCGC00385165-01,REGID,COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00263204-10,REGID,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
-Reactivity,Thiol_training_set,,NCGC00380670-01,REGID,CC(O)CCC1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00169584-03,REGID,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
-Reactivity,Thiol_training_set,,NCGC00385161-01,REGID,CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43
-Reactivity,Thiol_training_set,,NCGC00381392-01,REGID,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O
-Reactivity,Thiol_training_set,,NCGC00183019-01,REGID,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2
-Reactivity,Thiol_training_set,,NCGC00380637-01,REGID,C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C
-Reactivity,Thiol_training_set,,NCGC00480746-01,REGID,C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21
-Reactivity,Thiol_training_set,,NCGC00346489-03,REGID,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1
-Reactivity,Thiol_training_set,,NCGC00385616-01,REGID,C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3CC12
-Reactivity,Thiol_training_set,,NCGC00385017-01,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O
-Reactivity,Thiol_training_set,,NCGC00381092-01,REGID,CC(=O)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384977-01,REGID,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00481652-01,REGID,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
-Reactivity,Thiol_training_set,,NCGC00485395-01,REGID,O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1
-Reactivity,Thiol_training_set,,NCGC00384577-01,REGID,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380499-01,REGID,CC(/C=C/[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00408813-01,REGID,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1
-Reactivity,Thiol_training_set,,NCGC00168975-03,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O
-Reactivity,Thiol_training_set,,NCGC00384989-01,REGID,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385998-01,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O
-Reactivity,Thiol_training_set,,NCGC00169030-02,REGID,C[C@@H]1O[C@@H](OC(=O)Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385104-01,REGID,O=C(OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00384783-01,REGID,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23
-Reactivity,Thiol_training_set,,NCGC00380426-01,REGID,COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@H]3C(=O)C=C(CC[C@@H]21)C3O
-Reactivity,Thiol_training_set,,NCGC00386145-01,REGID,C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385262-01,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C
-Reactivity,Thiol_training_set,,NCGC00385078-01,REGID,C/C=C/c1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1
-Reactivity,Thiol_training_set,,NCGC00379144-01,REGID,COc1ccc(NC(=O)N2CCc3c2ccc2ccccc32)cc1N1CCN(C)CC1
-Reactivity,Thiol_training_set,,NCGC00092314-06,REGID,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
-Reactivity,Thiol_training_set,,NCGC00380701-01,REGID,C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13
-Reactivity,Thiol_training_set,,NCGC00385848-01,REGID,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32
-Reactivity,Thiol_training_set,,NCGC00387022-02,REGID,CN(C)CCC(CSc1ccccc1)Nc1ccc([S+](=O)([O-])NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
-Reactivity,Thiol_training_set,,NCGC00381353-01,REGID,CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O
-Reactivity,Thiol_training_set,,NCGC00378942-02,REGID,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
-Reactivity,Thiol_training_set,,NCGC00384987-01,REGID,COc1ccc(CC(NC(C)=O)C(=O)O)cc1
-Reactivity,Thiol_training_set,,NCGC00169704-02,REGID,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00390638-01,REGID,COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
-Reactivity,Thiol_training_set,,NCGC00386293-08,REGID,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
-Reactivity,Thiol_training_set,,NCGC00379036-01,REGID,c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1
-Reactivity,Thiol_training_set,,NCGC00384740-01,REGID,CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O
-Reactivity,Thiol_training_set,,NCGC00385483-01,REGID,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123
-Reactivity,Thiol_training_set,,NCGC00385550-01,REGID,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384888-01,REGID,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12
-Reactivity,Thiol_training_set,,NCGC00095709-08,REGID,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
-Reactivity,Thiol_training_set,,NCGC00385181-01,REGID,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O
-Reactivity,Thiol_training_set,,NCGC00385320-01,REGID,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O
-Reactivity,Thiol_training_set,,NCGC00385039-01,REGID,C=C1C(=O)OC2/C=C(\C)CC/C=C(\CO)CC(O)C12
-Reactivity,Thiol_training_set,,NCGC00386708-02,REGID,Cn1c2ccc(NC(=O)c3ccccc3)cc2c(=O)n2nc(C(=O)O)cc12
-Reactivity,Thiol_training_set,,NCGC00378972-01,REGID,O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
-Reactivity,Thiol_training_set,,NCGC00385893-01,REGID,COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1
-Reactivity,Thiol_training_set,,NCGC00031503-02,REGID,Oc1ccc(CNc2ccccc2F)c2cccnc12
-Reactivity,Thiol_training_set,,NCGC00385776-01,REGID,C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
-Reactivity,Thiol_training_set,,NCGC00385503-01,REGID,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00387088-01,REGID,CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1
-Reactivity,Thiol_training_set,,NCGC00263936-02,REGID,O=C(O[C@H]1CN2CCC1CC2)C1NCc2ccccc2[C@@H]1c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00387230-01,REGID,Nc1c(-c2ccccc2)nc(Cl)c2c([O-])n[nH]c(=O)c12
-Reactivity,Thiol_training_set,,NCGC00378620-04,REGID,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
-Reactivity,Thiol_training_set,,NCGC00381132-01,REGID,C/C=C(\C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00385668-01,REGID,COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1
-Reactivity,Thiol_training_set,,NCGC00380281-01,REGID,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12
-Reactivity,Thiol_training_set,,NCGC00380893-01,REGID,CC(C)c1ccc(CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00169145-03,REGID,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00384895-01,REGID,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00380438-01,REGID,CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12
-Reactivity,Thiol_training_set,,NCGC00345024-01,REGID,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
-Reactivity,Thiol_training_set,,NCGC00385741-01,REGID,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00385924-01,REGID,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C
-Reactivity,Thiol_training_set,,NCGC00378704-01,REGID,COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00381398-01,REGID,CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O
-Reactivity,Thiol_training_set,,NCGC00386619-01,REGID,CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21
-Reactivity,Thiol_training_set,,NCGC00402264-02,REGID,Cc1ccc([S+](=O)([O-])Nc2ccccc2N2CCCCC2)s1
-Reactivity,Thiol_training_set,,NCGC00402349-02,REGID,CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1
-Reactivity,Thiol_training_set,,NCGC00389715-01,REGID,Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
-Reactivity,Thiol_training_set,,NCGC00389508-02,REGID,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
-Reactivity,Thiol_training_set,,NCGC00386431-02,REGID,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
-Reactivity,Thiol_training_set,,NCGC00385470-01,REGID,CC(=O)/C=C/C1(O)C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00263144-11,REGID,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
-Reactivity,Thiol_training_set,,NCGC00169258-03,REGID,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
-Reactivity,Thiol_training_set,,NCGC00389324-01,REGID,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1
-Reactivity,Thiol_training_set,,NCGC00380501-01,REGID,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1
-Reactivity,Thiol_training_set,,NCGC00168819-02,REGID,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O
-Reactivity,Thiol_training_set,,NCGC00380418-01,REGID,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
-Reactivity,Thiol_training_set,,NCGC00384905-01,REGID,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385849-01,REGID,CC1=CC(=O)C(=C(C)C)CC2C(C)(O)CCC12O
-Reactivity,Thiol_training_set,,NCGC00385358-01,REGID,C/C=C(\C)C1C(C)=CC2CCC(O[S+](=O)([O-])O)C(C)C2C1/C=C/C=C/C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385752-02,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C
-Reactivity,Thiol_training_set,,NCGC00380603-02,REGID,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1
-Reactivity,Thiol_training_set,,NCGC00381090-01,REGID,CC(=O)c1c(C)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00347876-02,REGID,C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385739-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00345798-06,REGID,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
-Reactivity,Thiol_training_set,,NCGC00380886-01,REGID,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21
-Reactivity,Thiol_training_set,,NCGC00380817-01,REGID,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
-Reactivity,Thiol_training_set,,NCGC00385011-01,REGID,O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
-Reactivity,Thiol_training_set,,NCGC00386304-02,REGID,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12
-Reactivity,Thiol_training_set,,NCGC00380878-01,REGID,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00380683-01,REGID,COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O
-Reactivity,Thiol_training_set,,NCGC00386405-01,REGID,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1
-Reactivity,Thiol_training_set,,NCGC00380938-01,REGID,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
-Reactivity,Thiol_training_set,,NCGC00380558-01,REGID,C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00381006-01,REGID,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O
-Reactivity,Thiol_training_set,,NCGC00263136-04,REGID,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
-Reactivity,Thiol_training_set,,NCGC00385254-01,REGID,CC(C)CCC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1O
-Reactivity,Thiol_training_set,,NCGC00402240-03,REGID,COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12
-Reactivity,Thiol_training_set,,NCGC00386113-01,REGID,CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00381328-01,REGID,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1
-Reactivity,Thiol_training_set,,NCGC00347668-02,REGID,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3C4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1
-Reactivity,Thiol_training_set,,NCGC00380740-01,REGID,COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O
-Reactivity,Thiol_training_set,,NCGC00485886-01,REGID,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O
-Reactivity,Thiol_training_set,,NCGC00378840-01,REGID,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
-Reactivity,Thiol_training_set,,NCGC00380580-01,REGID,CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00178007-02,REGID,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385101-01,REGID,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1
-Reactivity,Thiol_training_set,,NCGC00244252-07,REGID,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1
-Reactivity,Thiol_training_set,,NCGC00385019-01,REGID,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00385258-01,REGID,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O
-Reactivity,Thiol_training_set,,NCGC00380852-01,REGID,COc1ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1OC
-Reactivity,Thiol_training_set,,NCGC00247735-03,REGID,c1cnc2cc3c(cc2n1)C1CNCC3C1
-Reactivity,Thiol_training_set,,NCGC00379050-01,REGID,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1
-Reactivity,Thiol_training_set,,NCGC00380943-01,REGID,C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C(=O)O)=C/CC1
-Reactivity,Thiol_training_set,,NCGC00381142-01,REGID,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3
-Reactivity,Thiol_training_set,,NCGC00381387-02,REGID,CC1CCC(=O)CC(O)C(O)CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00381305-01,REGID,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12
-Reactivity,Thiol_training_set,,NCGC00345786-04,REGID,CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
-Reactivity,Thiol_training_set,,NCGC00380213-01,REGID,CC(=O)CCC1=C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00386029-01,REGID,OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00380309-01,REGID,CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1
-Reactivity,Thiol_training_set,,NCGC00385766-01,REGID,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00386290-04,REGID,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
-Reactivity,Thiol_training_set,,NCGC00379111-01,REGID,Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
-Reactivity,Thiol_training_set,,NCGC00385868-01,REGID,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00381053-01,REGID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385130-01,REGID,COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1
-Reactivity,Thiol_training_set,,NCGC00380250-01,REGID,C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00169103-03,REGID,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O
-Reactivity,Thiol_training_set,,NCGC00384680-01,REGID,C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O
-Reactivity,Thiol_training_set,,NCGC00381009-01,REGID,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00385457-01,REGID,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O
-Reactivity,Thiol_training_set,,NCGC00386503-01,REGID,CN1CCN(C2=Nc3ccccc3Nc3ccc(O)cc32)CC1
-Reactivity,Thiol_training_set,,NCGC00385897-01,REGID,CC(O)/C=C/C1(O)C2(C)COC1(C)CC(O)C2
-Reactivity,Thiol_training_set,,NCGC00386618-01,REGID,COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2cccc(NC(=O)c3ccc(C)c(OC)c3)c2)cc(OC)c1
-Reactivity,Thiol_training_set,,NCGC00384868-01,REGID,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00385761-01,REGID,C/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00385163-01,REGID,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1
-Reactivity,Thiol_training_set,,NCGC00385102-01,REGID,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00181795-03,REGID,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
-Reactivity,Thiol_training_set,,NCGC00381086-01,REGID,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)CC5=C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00370929-02,REGID,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
-Reactivity,Thiol_training_set,,NCGC00346497-02,REGID,C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
-Reactivity,Thiol_training_set,,NCGC00168800-03,REGID,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00385949-01,REGID,CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O
-Reactivity,Thiol_training_set,,NCGC00380503-01,REGID,O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00380736-01,REGID,C/C=C(\C)[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1/C=C/C=C/C(=O)O)[C@@H](C)CC[C@@H]2O
-Reactivity,Thiol_training_set,,NCGC00385872-01,REGID,C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1O
-Reactivity,Thiol_training_set,,NCGC00385145-01,REGID,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00347844-02,REGID,NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O
-Reactivity,Thiol_training_set,,NCGC00380698-01,REGID,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00179809-02,REGID,C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12
-Reactivity,Thiol_training_set,,NCGC00385351-01,REGID,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1
-Reactivity,Thiol_training_set,,NCGC00345852-02,REGID,CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12
-Reactivity,Thiol_training_set,,NCGC00381456-01,REGID,CC1(C)CCCC2(C)C(CO)C(CO)=CCC12
-Reactivity,Thiol_training_set,,NCGC00169773-02,REGID,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00389791-02,REGID,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1
-Reactivity,Thiol_training_set,,NCGC00385720-01,REGID,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00386306-06,REGID,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
-Reactivity,Thiol_training_set,,NCGC00389622-01,REGID,Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
-Reactivity,Thiol_training_set,,NCGC00385959-01,REGID,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1
-Reactivity,Thiol_training_set,,NCGC00159570-03,REGID,OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1
-Reactivity,Thiol_training_set,,NCGC00384788-01,REGID,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(O)C(OC(=O)C(C)CC)C12
-Reactivity,Thiol_training_set,,NCGC00018218-17,REGID,CC1=NN(c2ccccc2)C(=O)C1
-Reactivity,Thiol_training_set,,NCGC00386816-01,REGID,N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F
-Reactivity,Thiol_training_set,,NCGC00385147-01,REGID,OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380729-01,REGID,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O
-Reactivity,Thiol_training_set,,NCGC00384664-01,REGID,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1
-Reactivity,Thiol_training_set,,NCGC00386063-01,REGID,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2
-Reactivity,Thiol_training_set,,NCGC00167519-07,REGID,O=C(O)CCn1c2c(c3ccccc31)C[C@H](N[S+](=O)([O-])c1ccc(F)cc1)CC2
-Reactivity,Thiol_training_set,,NCGC00385093-01,REGID,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00408808-01,REGID,COc1cccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
-Reactivity,Thiol_training_set,,NCGC00386026-01,REGID,C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO
-Reactivity,Thiol_training_set,,NCGC00385878-01,REGID,CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43
-Reactivity,Thiol_training_set,,NCGC00380991-01,REGID,CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O
-Reactivity,Thiol_training_set,,NCGC00381121-01,REGID,CC1=CC2(O)/C=C/C(C)(O)C(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C
-Reactivity,Thiol_training_set,,NCGC00385866-02,REGID,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385149-01,REGID,COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC
-Reactivity,Thiol_training_set,,NCGC00385045-01,REGID,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O
-Reactivity,Thiol_training_set,,NCGC00385920-01,REGID,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC
-Reactivity,Thiol_training_set,,NCGC00385709-01,REGID,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385109-01,REGID,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12
-Reactivity,Thiol_training_set,,NCGC00385589-01,REGID,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O
-Reactivity,Thiol_training_set,,NCGC00169681-03,REGID,O=C(OCC1=CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00384786-01,REGID,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12
-Reactivity,Thiol_training_set,,NCGC00384804-01,REGID,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00180624-03,REGID,COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O
-Reactivity,Thiol_training_set,,NCGC00381034-01,REGID,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2
-Reactivity,Thiol_training_set,,NCGC00386768-04,REGID,O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
-Reactivity,Thiol_training_set,,NCGC00390661-01,REGID,C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)CC2)C1
-Reactivity,Thiol_training_set,,NCGC00485432-01,REGID,CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00379100-01,REGID,O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1
-Reactivity,Thiol_training_set,,NCGC00380529-01,REGID,CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO
-Reactivity,Thiol_training_set,,NCGC00386579-01,REGID,COc1cc(N2CCN(C)CC2)ccc1N
-Reactivity,Thiol_training_set,,NCGC00385680-01,REGID,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00385309-01,REGID,C/C1=C\CCC2=C[C@@H](OC2=O)c2c(C)coc2C1
-Reactivity,Thiol_training_set,,NCGC00381179-01,REGID,O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1
-Reactivity,Thiol_training_set,,NCGC00384796-01,REGID,CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21
-Reactivity,Thiol_training_set,,NCGC00380871-01,REGID,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00385632-01,REGID,CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1
-Reactivity,Thiol_training_set,,NCGC00347650-02,REGID,COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4
-Reactivity,Thiol_training_set,,NCGC00169701-03,REGID,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
-Reactivity,Thiol_training_set,,NCGC00346486-05,REGID,CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
-Reactivity,Thiol_training_set,,NCGC00095344-03,REGID,CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
-Reactivity,Thiol_training_set,,MLS000033224-02,REGID,O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1
-Reactivity,Thiol_training_set,,NCGC00384185-01,REGID,CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
-Reactivity,Thiol_training_set,,NCGC00180745-02,REGID,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
-Reactivity,Thiol_training_set,,NCGC00179629-03,REGID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00168892-03,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00345791-09,REGID,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2[S+](=O)([O-])C(C)C)n1
-Reactivity,Thiol_training_set,,NCGC00386754-01,REGID,C=C(C)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1
-Reactivity,Thiol_training_set,,NCGC00385842-01,REGID,O=C(O)CC1(O)C(=O)Nc2ccccc21
-Reactivity,Thiol_training_set,,NCGC00386039-01,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12
-Reactivity,Thiol_training_set,,NCGC00380334-01,REGID,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00384823-01,REGID,CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12
-Reactivity,Thiol_training_set,,NCGC00390618-01,REGID,CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
-Reactivity,Thiol_training_set,,NCGC00485151-01,REGID,COC(=O)Cc1cc2c(c([N+](=O)[O-])c1)N(C(=O)CC[C@H](N)C(=O)O)CC2
-Reactivity,Thiol_training_set,,NCGC00169593-02,REGID,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385595-01,REGID,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384202-01,REGID,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
-Reactivity,Thiol_training_set,,NCGC00380255-01,REGID,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
-Reactivity,Thiol_training_set,,NCGC00381369-01,REGID,CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C
-Reactivity,Thiol_training_set,,NCGC00381277-01,REGID,CCC/C=C/C=C/C1CC(O)C(O)C(=O)C1CO
-Reactivity,Thiol_training_set,,NCGC00381119-01,REGID,CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1
-Reactivity,Thiol_training_set,,NCGC00370919-02,REGID,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
-Reactivity,Thiol_training_set,,NCGC00380626-01,REGID,CC(C)(O)/C=C/C1=CC(=O)[C@@](C)(O)C[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00381105-01,REGID,C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1
-Reactivity,Thiol_training_set,,NCGC00380393-01,REGID,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
-Reactivity,Thiol_training_set,,NCGC00385711-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00169478-03,REGID,CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00384741-01,REGID,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O
-Reactivity,Thiol_training_set,,NCGC00387777-01,REGID,CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C
-Reactivity,Thiol_training_set,,NCGC00385020-01,REGID,C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)[C@@H]3C[C@H]12
-Reactivity,Thiol_training_set,,NCGC00380171-01,REGID,COC(=O)CC(C)(O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00381424-01,REGID,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385033-01,REGID,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1
-Reactivity,Thiol_training_set,,NCGC00351481-01,REGID,O=C(NO)c1cnc(N2CCN([S+](=O)([O-])c3ccc4ccccc4c3)CC2)nc1
-Reactivity,Thiol_training_set,,NCGC00381281-01,REGID,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00381242-01,REGID,CCC/C=C/C=C/C1CC(O)C2(O)C(=O)OCC12
-Reactivity,Thiol_training_set,,NCGC00384584-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00380741-01,REGID,C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CO
-Reactivity,Thiol_training_set,,NCGC00385664-01,REGID,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00386064-01,REGID,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12
-Reactivity,Thiol_training_set,,NCGC00371158-01,REGID,O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
-Reactivity,Thiol_training_set,,NCGC00380424-01,REGID,NC(=O)C1=CC2C3C=CC2C(OC3=O)O1
-Reactivity,Thiol_training_set,,NCGC00384984-01,REGID,O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
-Reactivity,Thiol_training_set,,NCGC00385294-01,REGID,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21
-Reactivity,Thiol_training_set,,NCGC00385562-01,REGID,C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O
-Reactivity,Thiol_training_set,,NCGC00263155-05,REGID,O=C(/C=C/c1cccc([S+](=O)([O-])Nc2ccccc2)c1)NO
-Reactivity,Thiol_training_set,,NCGC00370882-01,REGID,COC(=O)c1sccc1[S+](=O)([O-])Nc1ccc(Nc2ccccc2)cc1OC
-Reactivity,Thiol_training_set,,NCGC00385814-01,REGID,CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O
-Reactivity,Thiol_training_set,,NCGC00370730-07,REGID,COc1ccc([S+](=O)([O-])Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
-Reactivity,Thiol_training_set,,NCGC00385908-01,REGID,CC(=O)OC1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C
-Reactivity,Thiol_training_set,,NCGC00385977-01,REGID,COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C
-Reactivity,Thiol_training_set,,NCGC00385978-01,REGID,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385579-01,REGID,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1
-Reactivity,Thiol_training_set,,NCGC00169138-03,REGID,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00381252-01,REGID,CC(=O)OC1C(=O)C2C3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C
-Reactivity,Thiol_training_set,,NCGC00142605-04,REGID,OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00345836-02,REGID,O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
-Reactivity,Thiol_training_set,,NCGC00179753-02,REGID,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O
-Reactivity,Thiol_training_set,,NCGC00169858-03,REGID,COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00347064-04,REGID,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
-Reactivity,Thiol_training_set,,NCGC00347808-02,REGID,CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
-Reactivity,Thiol_training_set,,NCGC00169906-03,REGID,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C
-Reactivity,Thiol_training_set,,NCGC00370899-02,REGID,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2
-Reactivity,Thiol_training_set,,NCGC00386479-01,REGID,Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
-Reactivity,Thiol_training_set,,NCGC00387231-01,REGID,O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
-Reactivity,Thiol_training_set,,NCGC00385179-01,REGID,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1
-Reactivity,Thiol_training_set,,NCGC00384818-01,REGID,O=C(OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00386927-01,REGID,Cc1ccc(C)c(NC(=O)CN[S+](=O)([O-])c2ccc3[nH]c(=O)oc3c2)c1
-Reactivity,Thiol_training_set,,NCGC00485180-01,REGID,CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(C(F)(F)F)c1
-Reactivity,Thiol_training_set,,NCGC00385411-01,REGID,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC
-Reactivity,Thiol_training_set,,NCGC00385775-01,REGID,COc1c2cc(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1
-Reactivity,Thiol_training_set,,NCGC00179785-03,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O
-Reactivity,Thiol_training_set,,NCGC00385368-01,REGID,OC/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1
-Reactivity,Thiol_training_set,,NCGC00385657-01,REGID,CC(=O)/C=C/C1C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00384503-01,REGID,C=C1C(=O)OC2/C=C(\C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3
-Reactivity,Thiol_training_set,,NCGC00385797-01,REGID,C=C(C)C(O)COc1ccc(CC(=O)O)cc1
-Reactivity,Thiol_training_set,,NCGC00180355-02,REGID,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21
-Reactivity,Thiol_training_set,,NCGC00378875-01,REGID,CN[S+](=O)([O-])c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
-Reactivity,Thiol_training_set,,NCGC00381215-01,REGID,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC
-Reactivity,Thiol_training_set,,NCGC00385430-01,REGID,CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00384597-02,REGID,CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O
-Reactivity,Thiol_training_set,,NCGC00380710-01,REGID,CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00385377-01,REGID,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00271415-03,REGID,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-Reactivity,Thiol_training_set,,NCGC00380776-01,REGID,CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2
-Reactivity,Thiol_training_set,,NCGC00385301-01,REGID,C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C
-Reactivity,Thiol_training_set,,NCGC00380695-01,REGID,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2
-Reactivity,Thiol_training_set,,NCGC00092360-03,REGID,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00179802-02,REGID,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385388-01,REGID,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O
-Reactivity,Thiol_training_set,,NCGC00385293-01,REGID,COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00169684-02,REGID,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00168973-03,REGID,CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
-Reactivity,Thiol_training_set,,NCGC00381068-01,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385429-01,REGID,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O
-Reactivity,Thiol_training_set,,NCGC00385626-01,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12
-Reactivity,Thiol_training_set,,NCGC00169796-02,REGID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385578-01,REGID,COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2
-Reactivity,Thiol_training_set,,NCGC00168932-02,REGID,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O
-Reactivity,Thiol_training_set,,NCGC00384745-01,REGID,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
-Reactivity,Thiol_training_set,,NCGC00385728-01,REGID,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00390792-01,REGID,Cc1occc1C(=O)n1ccnc1
-Reactivity,Thiol_training_set,,NCGC00378913-02,REGID,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
-Reactivity,Thiol_training_set,,NCGC00379004-01,REGID,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1
-Reactivity,Thiol_training_set,,NCGC00370857-01,REGID,CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
-Reactivity,Thiol_training_set,,NCGC00385861-01,REGID,CC(C)(O)C1CCC2(C)C3C(O)C4C(C13)C42CO
-Reactivity,Thiol_training_set,,NCGC00380446-01,REGID,COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1
-Reactivity,Thiol_training_set,,NCGC00385291-01,REGID,CC(=O)C=C=C1C(C)(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)O
-Reactivity,Thiol_training_set,,NCGC00380952-01,REGID,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C
-Reactivity,Thiol_training_set,,NCGC00385941-01,REGID,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O
-Reactivity,Thiol_training_set,,NCGC00385947-01,REGID,O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O
-Reactivity,Thiol_training_set,,NCGC00351602-05,REGID,COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
-Reactivity,Thiol_training_set,,NCGC00384655-01,REGID,CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
-Reactivity,Thiol_training_set,,NCGC00386141-01,REGID,COc1cc(OC)c(/C=C/[S+](=O)([O-])Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00385247-01,REGID,C/C1=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@H]2OC(=O)[C@H](C)[C@@H]2CC1
-Reactivity,Thiol_training_set,,NCGC00378806-01,REGID,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
-Reactivity,Thiol_training_set,,NCGC00385983-01,REGID,COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385428-01,REGID,C/C(=C\C1CCC(C)C2CCC3(C)OC123)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00380275-01,REGID,CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00347532-02,REGID,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O
-Reactivity,Thiol_training_set,,NCGC00380663-01,REGID,CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23
-Reactivity,Thiol_training_set,,NCGC00346739-06,REGID,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
-Reactivity,Thiol_training_set,,NCGC00385276-01,REGID,C[C@@H]1C[C@@H](O)[C@@]23CO[C@]2(CO)C[C@@H](O)CC3[C@@]12CC(c1ccoc1)OC2=O
-Reactivity,Thiol_training_set,,NCGC00380738-02,REGID,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1
-Reactivity,Thiol_training_set,,NCGC00385873-01,REGID,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1
-Reactivity,Thiol_training_set,,NCGC00384992-01,REGID,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O
-Reactivity,Thiol_training_set,,NCGC00380437-01,REGID,CC1(C)CCCC2(C)C1C(=O)C=C(C(=O)O)C2(O)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00389279-01,REGID,Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
-Reactivity,Thiol_training_set,,NCGC00384572-01,REGID,COc1cc(C2Oc3c(O)cc(CCCO)cc3C2CO)ccc1O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380205-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCNC(=N)N)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00378833-03,REGID,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2
-Reactivity,Thiol_training_set,,NCGC00378997-05,REGID,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(O[S+](=O)([O-])O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1
-Reactivity,Thiol_training_set,,NCGC00371029-01,REGID,Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
-Reactivity,Thiol_training_set,,NCGC00250375-14,REGID,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1
-Reactivity,Thiol_training_set,,NCGC00380658-01,REGID,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385274-01,REGID,C=C1C(=O)OC2C1CCC1(C)C(O)CC=C(C)C21
-Reactivity,Thiol_training_set,,NCGC00379218-04,REGID,COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
-Reactivity,Thiol_training_set,,NCGC00370948-06,REGID,CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)[S+](C)(=O)[O-]
-Reactivity,Thiol_training_set,,NCGC00384916-01,REGID,COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
-Reactivity,Thiol_training_set,,NCGC00347680-02,REGID,COC(=O)C12C(O)=C(C)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C
-Reactivity,Thiol_training_set,,NCGC00385929-01,REGID,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385417-01,REGID,CC(C)=C[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
-Reactivity,Thiol_training_set,,NCGC00385224-01,REGID,CC1CCC2(O1)C(C)(C)CC(O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)O
-Reactivity,Thiol_training_set,,NCGC00385563-01,REGID,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C
-Reactivity,Thiol_training_set,,NCGC00380268-01,REGID,CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00274030-11,REGID,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
-Reactivity,Thiol_training_set,,NCGC00380774-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1
-Reactivity,Thiol_training_set,,NCGC00381047-01,REGID,C=C(C)C(=O)O[C@H]1/C(C=O)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]1OC
-Reactivity,Thiol_training_set,,NCGC00016094-12,REGID,COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
-Reactivity,Thiol_training_set,,NCGC00021305-16,REGID,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
-Reactivity,Thiol_training_set,,NCGC00378431-08,REGID,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2
-Reactivity,Thiol_training_set,,NCGC00385227-01,REGID,COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00180350-02,REGID,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1
-Reactivity,Thiol_training_set,,NCGC00386531-01,REGID,Nc1nc2c(s1)CCN(Cc1ccc(Cl)cc1)CC2
-Reactivity,Thiol_training_set,,NCGC00169097-03,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O
-Reactivity,Thiol_training_set,,NCGC00384520-01,REGID,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00380321-01,REGID,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO
-Reactivity,Thiol_training_set,,NCGC00380505-01,REGID,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
-Reactivity,Thiol_training_set,,NCGC00381327-01,REGID,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2
-Reactivity,Thiol_training_set,,NCGC00485036-01,REGID,Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
-Reactivity,Thiol_training_set,,NCGC00385881-01,REGID,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00385362-01,REGID,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385079-01,REGID,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CC(O)C1
-Reactivity,Thiol_training_set,,NCGC00385117-01,REGID,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
-Reactivity,Thiol_training_set,,NCGC00384588-01,REGID,CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380918-01,REGID,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12
-Reactivity,Thiol_training_set,,NCGC00381164-01,REGID,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O
-Reactivity,Thiol_training_set,,NCGC00169945-03,REGID,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2
-Reactivity,Thiol_training_set,,NCGC00384815-01,REGID,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
-Reactivity,Thiol_training_set,,NCGC00169374-02,REGID,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2
-Reactivity,Thiol_training_set,,NCGC00238453-07,REGID,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[S+](=O)([O-])C(C)C)n1
-Reactivity,Thiol_training_set,,NCGC00370759-04,REGID,O=[S+]([O-])(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1
-Reactivity,Thiol_training_set,,NCGC00346500-05,REGID,Cc1ccc([N+](=O)[O-])cc1[S+](=O)([O-])N(C)/N=C/c1cnc2ccc(Br)cn12
-Reactivity,Thiol_training_set,,NCGC00381154-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00385466-01,REGID,C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380172-01,REGID,COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O
-Reactivity,Thiol_training_set,,NCGC00380707-01,REGID,C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
-Reactivity,Thiol_training_set,,NCGC00387032-01,REGID,COc1cc(Nc2nc3ccccc3nc2N[S+](=O)([O-])c2ccc(NC(=O)c3ccc(OC)c(C)c3)cc2)cc(OC)c1
-Reactivity,Thiol_training_set,,NCGC00384162-01,REGID,O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
-Reactivity,Thiol_training_set,,NCGC00385313-01,REGID,C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1
-Reactivity,Thiol_training_set,,NCGC00381439-01,REGID,CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1CO
-Reactivity,Thiol_training_set,,NCGC00180760-02,REGID,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13
-Reactivity,Thiol_training_set,,NCGC00380633-02,REGID,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12
-Reactivity,Thiol_training_set,,NCGC00168971-02,REGID,COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00263205-06,REGID,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
-Reactivity,Thiol_training_set,,NCGC00390411-01,REGID,CC(C)C(CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
-Reactivity,Thiol_training_set,,NCGC00247743-01,REGID,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1
-Reactivity,Thiol_training_set,,NCGC00380451-01,REGID,CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O
-Reactivity,Thiol_training_set,,NCGC00015571-07,REGID,O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
-Reactivity,Thiol_training_set,,NCGC00387772-02,REGID,N#C/C(=C1\Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
-Reactivity,Thiol_training_set,,NCGC00380690-01,REGID,O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00384200-02,REGID,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
-Reactivity,Thiol_training_set,,NCGC00169917-02,REGID,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O
-Reactivity,Thiol_training_set,,NCGC00169074-02,REGID,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00345854-06,REGID,CN1CCN(c2cccc(Nc3nc4c(-c5ccc([S+](C)(=O)[O-])cc5)cccn4n3)c2)CC1
-Reactivity,Thiol_training_set,,NCGC00381063-01,REGID,CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C
-Reactivity,Thiol_training_set,,NCGC00378460-08,REGID,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
-Reactivity,Thiol_training_set,,NCGC00385882-01,REGID,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)C(C)C)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00480876-01,REGID,COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
-Reactivity,Thiol_training_set,,NCGC00485414-01,REGID,CC[C@]1(O)C[C@H]2CN(CCC3C(=Nc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
-Reactivity,Thiol_training_set,,NCGC00169833-02,REGID,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00169180-03,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12
-Reactivity,Thiol_training_set,,NCGC00169017-02,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385710-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C1CCCCN(C(CCC(N)=O)C(=O)O)C1=O
-Reactivity,Thiol_training_set,,NCGC00169902-02,REGID,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00380895-01,REGID,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
-Reactivity,Thiol_training_set,,NCGC00386010-01,REGID,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00263211-05,REGID,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1
-Reactivity,Thiol_training_set,,NCGC00384944-01,REGID,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00388157-02,REGID,Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1
-Reactivity,Thiol_training_set,,NCGC00385324-01,REGID,C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12
-Reactivity,Thiol_training_set,,NCGC00379137-01,REGID,Cc1cc(=O)oc2c(C=O)c(O)ccc12
-Reactivity,Thiol_training_set,,NCGC00162453-15,REGID,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
-Reactivity,Thiol_training_set,,NCGC00169148-03,REGID,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00386990-01,REGID,CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12
-Reactivity,Thiol_training_set,,NCGC00387824-03,REGID,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
-Reactivity,Thiol_training_set,,NCGC00370908-01,REGID,CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
-Reactivity,Thiol_training_set,,NCGC00390675-01,REGID,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
-Reactivity,Thiol_training_set,,NCGC00346673-05,REGID,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
-Reactivity,Thiol_training_set,,NCGC00385685-01,REGID,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385679-01,REGID,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O
-Reactivity,Thiol_training_set,,NCGC00387258-04,REGID,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1
-Reactivity,Thiol_training_set,,NCGC00385846-01,REGID,COc1cc(-c2cccc(O)c2)cc2c1OCO2
-Reactivity,Thiol_training_set,,NCGC00385243-01,REGID,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO
-Reactivity,Thiol_training_set,,NCGC00169389-03,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O
-Reactivity,Thiol_training_set,,NCGC00385401-01,REGID,COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00386105-01,REGID,CCC/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
-Reactivity,Thiol_training_set,,NCGC00387217-01,REGID,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1
-Reactivity,Thiol_training_set,,NCGC00370773-01,REGID,CCOC(=O)Nc1ccc(NCc2c(C)cc(C)cc2C)cc1N
-Reactivity,Thiol_training_set,,NCGC00385190-01,REGID,CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
-Reactivity,Thiol_training_set,,NCGC00386309-05,REGID,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
-Reactivity,Thiol_training_set,,NCGC00169472-02,REGID,O=c1c2ccccc2nc2n1CCC2O
-Reactivity,Thiol_training_set,,NCGC00384539-01,REGID,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00386103-01,REGID,C/C=C/C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
-Reactivity,Thiol_training_set,,NCGC00385233-01,REGID,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00380647-01,REGID,CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00179896-02,REGID,COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00169655-02,REGID,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
-Reactivity,Thiol_training_set,,NCGC00385952-01,REGID,CC(C)=CCCC1(C)C2CCC1(C)C(O)C2
-Reactivity,Thiol_training_set,,NCGC00169010-02,REGID,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21
-Reactivity,Thiol_training_set,,NCGC00371135-01,REGID,COc1ccc(-c2ccccc2)cc1N[S+](=O)([O-])c1cc(Cl)cc(Cl)c1O
-Reactivity,Thiol_training_set,,NCGC00385285-01,REGID,COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385283-01,REGID,C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00346070-09,REGID,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
-Reactivity,Thiol_training_set,,NCGC00380682-01,REGID,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1
-Reactivity,Thiol_training_set,,NCGC00370693-02,REGID,CN(C)c1ccc(C2O[C@@H](c3ccccc3)C[C@H](c3ccccc3)O2)cc1
-Reactivity,Thiol_training_set,,NCGC00385280-01,REGID,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00347822-02,REGID,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00263694-09,REGID,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1
-Reactivity,Thiol_training_set,,NCGC00380868-01,REGID,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00169814-02,REGID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00386724-03,REGID,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12
-Reactivity,Thiol_training_set,,NCGC00380434-01,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12
-Reactivity,Thiol_training_set,,NCGC00386072-01,REGID,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00169089-04,REGID,CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O
-Reactivity,Thiol_training_set,,NCGC00385405-01,REGID,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O
-Reactivity,Thiol_training_set,,NCGC00387452-01,REGID,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
-Reactivity,Thiol_training_set,,NCGC00347702-02,REGID,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380161-01,REGID,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00485899-01,REGID,CN(C)c1ccc(NC(=O)N[S+](=O)([O-])c2ccc(Cl)cc2)cc1
-Reactivity,Thiol_training_set,,NCGC00385332-01,REGID,C=C[C@](C)(CC/C=C(\C)C(=O)O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385647-01,REGID,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1
-Reactivity,Thiol_training_set,,NCGC00168901-04,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1
-Reactivity,Thiol_training_set,,NCGC00385289-01,REGID,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O
-Reactivity,Thiol_training_set,,NCGC00385906-01,REGID,CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2
-Reactivity,Thiol_training_set,,NCGC00387465-01,REGID,CC[C@@H](c1ccc(F)c(F)c1)n1c(C(=O)OC)c(-c2ccno2)[nH]c1=S
-Reactivity,Thiol_training_set,,NCGC00386289-03,REGID,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
-Reactivity,Thiol_training_set,,NCGC00380700-01,REGID,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C
-Reactivity,Thiol_training_set,,NCGC00381362-01,REGID,COC(=O)CC1OC(C)C2=C(O)c3c(O)cccc3C(=O)C23OC13
-Reactivity,Thiol_training_set,,NCGC00379254-03,REGID,COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1
-Reactivity,Thiol_training_set,,NCGC00384480-02,REGID,CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1
-Reactivity,Thiol_training_set,,NCGC00385577-02,REGID,CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O
-Reactivity,Thiol_training_set,,NCGC00347528-02,REGID,CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
-Reactivity,Thiol_training_set,,NCGC00380768-01,REGID,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1
-Reactivity,Thiol_training_set,,NCGC00380339-01,REGID,C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O
-Reactivity,Thiol_training_set,,NCGC00347641-02,REGID,C[C@H]1[C@@H](O)[C@H](O)C2[C@]3(C)C([C@@H](O)[C@H]4OC(=O)[C@@H]1[C@@]24C)[C@](C)(O)C=C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00378929-01,REGID,COc1cc(Nc2nc3c(s2)CCCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
-Reactivity,Thiol_training_set,,NCGC00351780-04,REGID,COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1
-Reactivity,Thiol_training_set,,NCGC00378655-01,REGID,CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
-Reactivity,Thiol_training_set,,NCGC00380744-01,REGID,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00386481-01,REGID,O=C(NCCN1CCN(c2cccc3ccc(O)cc23)CC1)c1ccc(F)cc1
-Reactivity,Thiol_training_set,,NCGC00384843-01,REGID,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C
-Reactivity,Thiol_training_set,,NCGC00385412-01,REGID,CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
-Reactivity,Thiol_training_set,,NCGC00386089-01,REGID,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2
-Reactivity,Thiol_training_set,,NCGC00485222-01,REGID,CCCCCCC1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
-Reactivity,Thiol_training_set,,NCGC00385495-01,REGID,COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O
-Reactivity,Thiol_training_set,,NCGC00385597-01,REGID,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O
-Reactivity,Thiol_training_set,,NCGC00380500-01,REGID,C=C(C)C1Cc2cc(C(=O)OC3OC(CO)C(O)C(O)C3O)ccc2O1
-Reactivity,Thiol_training_set,,NCGC00385202-01,REGID,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1
-Reactivity,Thiol_training_set,,NCGC00385519-01,REGID,CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00379067-01,REGID,COc1ccc(-c2cnc3ccc(NCc4ccc([S+](N)(=O)[O-])cc4)nn23)cc1OC
-Reactivity,Thiol_training_set,,NCGC00380728-01,REGID,COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C
-Reactivity,Thiol_training_set,,NCGC00387780-01,REGID,Nc1nc(Nc2ccc([S+](N)(=O)[O-])cc2)n(C(=S)Nc2c(F)cccc2F)n1
-Reactivity,Thiol_training_set,,NCGC00346494-06,REGID,COc1ccc([S+](=O)([O-])Nc2cccnc2Nc2ccc(O)cc2)cc1
-Reactivity,Thiol_training_set,,NCGC00380519-01,REGID,CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21
-Reactivity,Thiol_training_set,,NCGC00380950-01,REGID,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1
-Reactivity,Thiol_training_set,,NCGC00347803-02,REGID,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CC/C(=C\CO)CO
-Reactivity,Thiol_training_set,,NCGC00385306-01,REGID,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4
-Reactivity,Thiol_training_set,,NCGC00378797-01,REGID,O=C1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00016421-09,REGID,CN1CCN(C(c2ccccc2)c2ccccc2)CC1
-Reactivity,Thiol_training_set,,NCGC00347802-02,REGID,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2
-Reactivity,Thiol_training_set,,NCGC00385086-01,REGID,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00169156-03,REGID,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1
-Reactivity,Thiol_training_set,,NCGC00347848-02,REGID,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
-Reactivity,Thiol_training_set,,NCGC00380859-01,REGID,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1[C@@H](O)[C@@H]2OC3=O
-Reactivity,Thiol_training_set,,NCGC00346931-05,REGID,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
-Reactivity,Thiol_training_set,,NCGC00485429-01,REGID,CCN(CC)c1ccc2c(c1)OC(=O)/C(=C\Nc1ccc(CC(=O)O)c(-c3c4c(nc5ccccc35)CCC(C(=O)NN)C4)c1)C2=O
-Reactivity,Thiol_training_set,,NCGC00378591-01,REGID,COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00385694-01,REGID,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00380534-01,REGID,C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(COC)C12
-Reactivity,Thiol_training_set,,NCGC00381333-01,REGID,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00386030-01,REGID,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1
-Reactivity,Thiol_training_set,,NCGC00381453-01,REGID,C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)/C=C/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O
-Reactivity,Thiol_training_set,,NCGC00168858-02,REGID,CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C=C1COC(=O)[C@@]12O
-Reactivity,Thiol_training_set,,NCGC00385967-01,REGID,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132
-Reactivity,Thiol_training_set,,NCGC00385308-01,REGID,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O
-Reactivity,Thiol_training_set,,NCGC00370998-03,REGID,O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F
-Reactivity,Thiol_training_set,,NCGC00380324-01,REGID,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1
-Reactivity,Thiol_training_set,,NCGC00380993-01,REGID,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
-Reactivity,Thiol_training_set,,NCGC00386055-01,REGID,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1
-Reactivity,Thiol_training_set,,NCGC00180731-02,REGID,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00169065-03,REGID,COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1
-Reactivity,Thiol_training_set,,NCGC00380228-01,REGID,Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O
-Reactivity,Thiol_training_set,,NCGC00381062-01,REGID,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12
-Reactivity,Thiol_training_set,,NCGC00347506-02,REGID,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
-Reactivity,Thiol_training_set,,NCGC00380819-01,REGID,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00402245-03,REGID,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C1CCCCC1
-Reactivity,Thiol_training_set,,NCGC00346512-02,REGID,Cn1c(N2CCCC[S+]2(=O)[O-])nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
-Reactivity,Thiol_training_set,,NCGC00380358-01,REGID,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2
-Reactivity,Thiol_training_set,,NCGC00168996-02,REGID,C=C1C(=O)OC2C3=C(C)C(=O)CC3C(C)CC(O)C12
-Reactivity,Thiol_training_set,,NCGC00169069-02,REGID,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O
-Reactivity,Thiol_training_set,,NCGC00169726-02,REGID,C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@@H]12
-Reactivity,Thiol_training_set,,NCGC00380475-01,REGID,COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00385287-01,REGID,C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385507-01,REGID,O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385576-01,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
-Reactivity,Thiol_training_set,,NCGC00163451-04,REGID,Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
-Reactivity,Thiol_training_set,,NCGC00380979-01,REGID,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
-Reactivity,Thiol_training_set,,NCGC00380800-01,REGID,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
-Reactivity,Thiol_training_set,,NCGC00168085-13,REGID,O=C(CCCCCCC(=O)Nc1ccccc1)NO
-Reactivity,Thiol_training_set,,NCGC00385387-01,REGID,CC(C)C1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(CO)CC1
-Reactivity,Thiol_training_set,,NCGC00387827-02,REGID,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
-Reactivity,Thiol_training_set,,NCGC00386065-01,REGID,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O
-Reactivity,Thiol_training_set,,NCGC00386434-02,REGID,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
-Reactivity,Thiol_training_set,,NCGC00384555-01,REGID,CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
-Reactivity,Thiol_training_set,,NCGC00380237-01,REGID,C=CC(C)(O)CCC=C(C)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00386761-02,REGID,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
-Reactivity,Thiol_training_set,,NCGC00384817-01,REGID,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385286-01,REGID,O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
-Reactivity,Thiol_training_set,,NCGC00386006-01,REGID,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
-Reactivity,Thiol_training_set,,NCGC00384814-01,REGID,CC(O)/C=C/C1(O)C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C
-Reactivity,Thiol_training_set,,NCGC00380705-01,REGID,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
-Reactivity,Thiol_training_set,,NCGC00347407-02,REGID,CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23
-Reactivity,Thiol_training_set,,NCGC00385051-01,REGID,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00370901-01,REGID,Cc1ccc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)cc1C
-Reactivity,Thiol_training_set,,NCGC00169372-02,REGID,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00169882-02,REGID,CC1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380124-01,REGID,CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00386409-01,REGID,O=C(O)CSc1cc(N[S+](=O)([O-])c2ccc(Br)cc2)c2ccccc2c1O
-Reactivity,Thiol_training_set,,NCGC00385207-01,REGID,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00371020-01,REGID,CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
-Reactivity,Thiol_training_set,,NCGC00387863-04,REGID,CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21
-Reactivity,Thiol_training_set,,NCGC00380147-01,REGID,COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(CO)C4CCC12C
-Reactivity,Thiol_training_set,,NCGC00385099-01,REGID,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385603-01,REGID,OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00381221-01,REGID,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C
-Reactivity,Thiol_training_set,,NCGC00408795-01,REGID,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
-Reactivity,Thiol_training_set,,NCGC00385038-01,REGID,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12
-Reactivity,Thiol_training_set,,NCGC00485075-01,REGID,COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
-Reactivity,Thiol_training_set,,NCGC00381098-01,REGID,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O
-Reactivity,Thiol_training_set,,NCGC00485405-01,REGID,CC(=O)N[C@H]1CCN(c2ccc(C3=NOC(CN[S+](=O)([O-])C(C)C)C3)cc2F)C1
-Reactivity,Thiol_training_set,,NCGC00379069-03,REGID,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1
-Reactivity,Thiol_training_set,,NCGC00385365-01,REGID,CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12
-Reactivity,Thiol_training_set,,NCGC00380688-01,REGID,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2
-Reactivity,Thiol_training_set,,NCGC00390841-01,REGID,COc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
-Reactivity,Thiol_training_set,,NCGC00013917-09,REGID,O=[S+]([O-])(O)c1ccc2cc(/N=N/c3cc([S+](=O)([O-])O)c4cccnc4c3O)ccc2c1
-Reactivity,Thiol_training_set,,NCGC00180408-03,REGID,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00385053-01,REGID,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12
-Reactivity,Thiol_training_set,,NCGC00169504-02,REGID,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO
-Reactivity,Thiol_training_set,,NCGC00381225-01,REGID,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00380725-01,REGID,C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
-Reactivity,Thiol_training_set,,NCGC00380975-01,REGID,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1
-Reactivity,Thiol_training_set,,NCGC00386502-01,REGID,CN1CCN(C2=Nc3ccccc3Nc3ccc(O[S+](=O)([O-])C(F)(F)F)cc32)CC1
-Reactivity,Thiol_training_set,,NCGC00380599-01,REGID,C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2
-Reactivity,Thiol_training_set,,NCGC00385722-01,REGID,C=C1C(=O)O[C@@H]2C3=C(C)CCC[C@]3(C)CC[C@@]12O
-Reactivity,Thiol_training_set,,NCGC00378653-02,REGID,COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
-Reactivity,Thiol_training_set,,NCGC00370815-01,REGID,O=[S+]([O-])(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21
-Reactivity,Thiol_training_set,,NCGC00180203-02,REGID,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O
-Reactivity,Thiol_training_set,,NCGC00380419-01,REGID,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1
-Reactivity,Thiol_training_set,,NCGC00380230-01,REGID,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2
-Reactivity,Thiol_training_set,,NCGC00485311-01,REGID,C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O
-Reactivity,Thiol_training_set,,NCGC00345796-10,REGID,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
-Reactivity,Thiol_training_set,,NCGC00164336-06,REGID,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00347646-02,REGID,CC1(O)CC(O)C2(O)C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12
-Reactivity,Thiol_training_set,,NCGC00074767-04,REGID,COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2
-Reactivity,Thiol_training_set,,NCGC00390608-01,REGID,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2N[S+](C)(=O)[O-])n1
-Reactivity,Thiol_training_set,,NCGC00380468-01,REGID,CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00180620-02,REGID,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13
-Reactivity,Thiol_training_set,,NCGC00385818-01,REGID,C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)CC(OC(=O)CC(C)C)C12
-Reactivity,Thiol_training_set,,NCGC00384890-01,REGID,CC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00385267-01,REGID,C=C(C(=O)O)C1CC2=C(C)C(=O)CC2C(C)CC1O
-Reactivity,Thiol_training_set,,NCGC00371125-09,REGID,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
-Reactivity,Thiol_training_set,,NCGC00484082-01,REGID,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00384932-01,REGID,COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00388136-02,REGID,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(I)cc2)cc1
-Reactivity,Thiol_training_set,,NCGC00385226-01,REGID,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O)c1ccccc1
-Reactivity,Thiol_training_set,,NCGC00381048-01,REGID,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C2OC(=O)c3cc(C(=O)O)cc(O)c32)c1O
-Reactivity,Thiol_training_set,,NCGC00384969-01,REGID,C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O
-Reactivity,Thiol_training_set,,NCGC00385569-01,REGID,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2
-Reactivity,Thiol_training_set,,NCGC00263086-08,REGID,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=N)C1C
-Reactivity,Thiol_training_set,,NCGC00385385-01,REGID,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C=O)C5CC[C@]43C)[C@@H]2[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00485069-01,REGID,CC1(C)SCCN([S+](=O)([O-])c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
-Reactivity,Thiol_training_set,,NCGC00381432-01,REGID,CNC(=N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O
-Reactivity,Thiol_training_set,,NCGC00370829-01,REGID,O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
-Reactivity,Thiol_training_set,,NCGC00386326-01,REGID,CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
-Reactivity,Thiol_training_set,,NCGC00169476-02,REGID,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1
-Reactivity,Thiol_training_set,,NCGC00380366-01,REGID,CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00384993-01,REGID,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
-Reactivity,Thiol_training_set,,NCGC00381280-01,REGID,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380381-01,REGID,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00380082-01,REGID,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12
-Reactivity,Thiol_training_set,,NCGC00346527-07,REGID,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
-Reactivity,Thiol_training_set,,NCGC00402359-02,REGID,CN(C1CCc2c(c3ccccc3n2CC(=O)[O-])C1)[S+](=O)([O-])c1ccc(F)cc1
-Reactivity,Thiol_training_set,,NCGC00385534-01,REGID,OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00387483-01,REGID,COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
-Reactivity,Thiol_training_set,,NCGC00386034-01,REGID,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O
-Reactivity,Thiol_training_set,,NCGC00385634-01,REGID,OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2
-Reactivity,Thiol_training_set,,NCGC00385269-01,REGID,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O
-Reactivity,Thiol_training_set,,NCGC00347767-02,REGID,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21
-Reactivity,Thiol_training_set,,NCGC00380734-01,REGID,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00378867-01,REGID,CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1
-Reactivity,Thiol_training_set,,NCGC00346942-02,REGID,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC
-Reactivity,Thiol_training_set,,NCGC00378558-04,REGID,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
-Reactivity,Thiol_training_set,,NCGC00263150-04,REGID,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
-Reactivity,Thiol_training_set,,NCGC00384499-01,REGID,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12
-Reactivity,Thiol_training_set,,NCGC00384857-01,REGID,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O
-Reactivity,Thiol_training_set,,NCGC00346587-02,REGID,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
-Reactivity,Thiol_training_set,,NCGC00386369-01,REGID,NCc1c[nH]c(=S)n1[C@@H]1CCc2c(F)cc(F)cc2C1
-Reactivity,Thiol_training_set,,NCGC00385590-01,REGID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3CCC4CC3C4(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00380901-01,REGID,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C[S+](=O)([O-])O)C2C(OC(=O)Cc2ccc(O)cc2)C1
-Reactivity,Thiol_training_set,,NCGC00380837-01,REGID,CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1
-Reactivity,Thiol_training_set,,NCGC00168854-02,REGID,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O
-Reactivity,Thiol_training_set,,NCGC00092309-06,REGID,Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
-Reactivity,Thiol_training_set,,NCGC00385651-01,REGID,COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12
-Reactivity,Thiol_training_set,,NCGC00180565-02,REGID,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
-Reactivity,Thiol_training_set,,NCGC00244250-02,REGID,CN(C)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
-Reactivity,Thiol_training_set,,NCGC00380821-02,REGID,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O
-Reactivity,Thiol_training_set,,NCGC00384194-02,REGID,C=C[S+](=O)([O-])NC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1
-Reactivity,Thiol_training_set,,NCGC00385633-01,REGID,CC1(CO)CCCC2(C)C3COC(=O)C3=CC(O)C12
-Reactivity,Thiol_training_set,,NCGC00385544-01,REGID,C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O
-Reactivity,Thiol_training_set,,NCGC00380115-01,REGID,Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1
-Reactivity,Thiol_training_set,,NCGC00390636-01,REGID,C=CC(=O)N1CCN(C(=O)CNc2cc(-c3ccccc3Cl)c(Cl)cc2OC)CC1
-Reactivity,Thiol_training_set,,NCGC00385442-01,REGID,O=C1C=CC2OC(c3ccccc3)C(O)C2O1
-Reactivity,Thiol_training_set,,NCGC00485979-01,REGID,CC[C@@H](C)[C@@H]1OC2(C=C[C@H]1C)C[C@@H]1C[C@H](C/C=C(\C)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2
-Reactivity,Thiol_training_set,,NCGC00389640-01,REGID,O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2
-Reactivity,Thiol_training_set,,NCGC00380693-01,REGID,C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1=C(O)C(CC(C)(O)C(=O)O)NC1=O
-Reactivity,Thiol_training_set,,NCGC00370914-01,REGID,Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
-Reactivity,Thiol_training_set,,NCGC00370824-01,REGID,O=[N+]([O-])c1cc(Cl)ccc1[S+](=O)([O-])N1CCN(Cc2ccccc2)CC1
-Reactivity,Thiol_training_set,,NCGC00385910-01,REGID,C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C
-Reactivity,Thiol_training_set,,NCGC00385659-01,REGID,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO
-Reactivity,Thiol_training_set,,NCGC00380934-01,REGID,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1
-Reactivity,Thiol_training_set,,NCGC00380914-01,REGID,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O
-Reactivity,Thiol_training_set,,NCGC00385432-01,REGID,COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O
-Reactivity,Thiol_training_set,,NCGC00385764-01,REGID,CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1
-Reactivity,Thiol_training_set,,NCGC00017388-05,REGID,CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
-Reactivity,Thiol_training_set,,NCGC00380502-01,REGID,OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O
-Reactivity,Thiol_training_set,,NCGC00385528-01,REGID,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1
-Reactivity,Thiol_training_set,,NCGC00384773-01,REGID,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O
-Reactivity,Thiol_training_set,,NCGC00385212-01,REGID,C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
-Reactivity,Thiol_training_set,,NCGC00378584-05,REGID,CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
-Reactivity,Thiol_training_set,,NCGC00165726-04,REGID,CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
-Reactivity,Thiol_training_set,,NCGC00386281-01,REGID,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
-Reactivity,Thiol_training_set,,NCGC00244257-08,REGID,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
-Reactivity,Thiol_training_set,,NCGC00378798-01,REGID,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
-Reactivity,Thiol_training_set,,NCGC00385288-01,REGID,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
-Reactivity,Thiol_training_set,,NCGC00387214-02,REGID,N=C(N)NCCC[C@H](NC(=O)c1sccc1N[S+](=O)([O-])c1cccc2nsnc12)C(=O)O
-Reactivity,Thiol_training_set,,NCGC00389251-01,REGID,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
-Reactivity,Thiol_training_set,,NCGC00169449-02,REGID,COc1cc(CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-Reactivity,,936,1736381,CID,CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
-Reactivity,,936,2830011,CID,O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID6025513,DTXSID,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8026727,DTXSID,CC(C)=CCC/C(C)=C/CO
-Reactivity,Tox21_MSTI,,DTXSID8022408,DTXSID,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID6045084,DTXSID,O=C(O)[C@H](S)[C@@H](S)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1045085,DTXSID,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID9040130,DTXSID,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
-Reactivity,Tox21_MSTI,,DTXSID8042424,DTXSID,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4026137,DTXSID,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID4022652,DTXSID,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
-Reactivity,Tox21_MSTI,,DTXSID5045124,DTXSID,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0045125,DTXSID,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID4020119,DTXSID,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
-Reactivity,Tox21_MSTI,,DTXSID7022592,DTXSID,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
-Reactivity,Tox21_MSTI,,DTXSID3022663,DTXSID,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
-Reactivity,Tox21_MSTI,,DTXSID7020263,DTXSID,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
-Reactivity,Tox21_MSTI,,DTXSID6024888,DTXSID,O=P1(N(CCCl)CCCl)NCCCO1
-Reactivity,Tox21_MSTI,,DTXSID4045133,DTXSID,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
-Reactivity,Tox21_MSTI,,DTXSID9022813,DTXSID,O=c1[nH]c2cc(Cl)ccc2o1
-Reactivity,Tox21_MSTI,,DTXSID9045136,DTXSID,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
-Reactivity,Tox21_MSTI,,DTXSID7029871,DTXSID,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID5022855,DTXSID,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID0022808,DTXSID,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
-Reactivity,Tox21_MSTI,,DTXSID8022822,DTXSID,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
-Reactivity,Tox21_MSTI,,DTXSID1042570,DTXSID,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3022958,DTXSID,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID6040668,DTXSID,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
-Reactivity,Tox21_MSTI,,DTXSID6023523,DTXSID,CC(C)c1cccc(C(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID7045152,DTXSID,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
-Reactivity,Tox21_MSTI,,DTXSID2023068,DTXSID,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID2020634,DTXSID,O=c1[nH]cc(F)c(=O)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID0043896,DTXSID,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID7032004,DTXSID,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
-Reactivity,Tox21_MSTI,,DTXSID5022308,DTXSID,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID1044645,DTXSID,NNc1nncc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID7045158,DTXSID,Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4023125,DTXSID,NCCc1cnc[nH]1
-Reactivity,Tox21_MSTI,,DTXSID6022420,DTXSID,NCCc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID7020716,DTXSID,Oc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID4023175,DTXSID,CC(C)NCC(O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5020782,DTXSID,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4023200,DTXSID,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID2023224,DTXSID,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID9040685,DTXSID,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
-Reactivity,Tox21_MSTI,,DTXSID1022421,DTXSID,COc1ccc2[nH]cc(CCNC(C)=O)c2c1
-Reactivity,Tox21_MSTI,,DTXSID0045173,DTXSID,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
-Reactivity,Tox21_MSTI,,DTXSID5023370,DTXSID,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID5045176,DTXSID,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
-Reactivity,Tox21_MSTI,,DTXSID3037250,DTXSID,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1023362,DTXSID,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7040362,DTXSID,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID2025715,DTXSID,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3034165,DTXSID,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
-Reactivity,Tox21_MSTI,,DTXSID0045179,DTXSID,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
-Reactivity,Tox21_MSTI,,DTXSID1021089,DTXSID,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
-Reactivity,Tox21_MSTI,,DTXSID4045181,DTXSID,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID8023474,DTXSID,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID7023518,DTXSID,CC(CN1c2ccccc2Sc2ccccc21)N(C)C
-Reactivity,Tox21_MSTI,,DTXSID5021170,DTXSID,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID1023441,DTXSID,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID4046949,DTXSID,CN(C)CCCN1c2ccccc2Sc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3021144,DTXSID,NNCCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4045187,DTXSID,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID9021136,DTXSID,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-Reactivity,Tox21_MSTI,,DTXSID9042594,DTXSID,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID1034181,DTXSID,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
-Reactivity,Tox21_MSTI,,DTXSID4031980,DTXSID,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4023624,DTXSID,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID0045208,DTXSID,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
-Reactivity,Tox21_MSTI,,DTXSID3021304,DTXSID,NCCS(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1021322,DTXSID,CCN(CC)C(=S)SSC(=S)N(CC)CC
-Reactivity,Tox21_MSTI,,DTXSID3021358,DTXSID,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6021373,DTXSID,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
-Reactivity,Tox21_MSTI,,DTXSID9045215,DTXSID,N#CC(C#N)=Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID6023656,DTXSID,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID2023642,DTXSID,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3045221,DTXSID,Brc1c(NC2=NCCN2)ccc2nccnc12
-Reactivity,Tox21_MSTI,,DTXSID1034769,DTXSID,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID8045224,DTXSID,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID8045228,DTXSID,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID7041126,DTXSID,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O
-Reactivity,Tox21_MSTI,,DTXSID2033314,DTXSID,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID9036515,DTXSID,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-Reactivity,Tox21_MSTI,,DTXSID0023618,DTXSID,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4021715,DTXSID,CC1=CC(=O)c2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID4020820,DTXSID,Cn1cc[nH]c1=S
-Reactivity,Tox21_MSTI,,DTXSID5023243,DTXSID,Cc1cccc(Nc2ccccc2C(=O)O)c1C
-Reactivity,Tox21_MSTI,,DTXSID1045245,DTXSID,Nc1nc2cc(Cl)ccc2o1
-Reactivity,Tox21_MSTI,,DTXSID0045252,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID6021321,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID8026068,DTXSID,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4023462,DTXSID,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4020371,DTXSID,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5024506,DTXSID,Nc1ccc(O)c(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID0030588,DTXSID,CNCC(O)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020717,DTXSID,Oc1ccc(OCc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020006,DTXSID,CC(=O)Nc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6023810,DTXSID,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0025818,DTXSID,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6021292,DTXSID,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
-Reactivity,Tox21_MSTI,,DTXSID1045291,DTXSID,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
-Reactivity,Tox21_MSTI,,DTXSID7022837,DTXSID,Oc1c(I)cc(Cl)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID3022403,DTXSID,COc1ccc(C(=O)c2ccccc2O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID3022405,DTXSID,COc1ccc(C(=O)c2ccccc2)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID1045297,DTXSID,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
-Reactivity,Tox21_MSTI,,DTXSID5023615,DTXSID,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
-Reactivity,Tox21_MSTI,,DTXSID0021337,DTXSID,c1ccc2[nH]c(-c3cscn3)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID5023110,DTXSID,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
-Reactivity,Tox21_MSTI,,DTXSID3021190,DTXSID,CNNCc1ccc(C(=O)NC(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID7023063,DTXSID,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
-Reactivity,Tox21_MSTI,,DTXSID0020577,DTXSID,CCc1cc(C(N)=S)ccn1
-Reactivity,Tox21_MSTI,,DTXSID1045326,DTXSID,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
-Reactivity,Tox21_MSTI,,DTXSID1021299,DTXSID,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9040683,DTXSID,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID8024602,DTXSID,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
-Reactivity,Tox21_MSTI,,DTXSID7047776,DTXSID,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID7023568,DTXSID,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID9045342,DTXSID,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID4045343,DTXSID,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID2047779,DTXSID,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
-Reactivity,Tox21_MSTI,,DTXSID4045347,DTXSID,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID1045370,DTXSID,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID1047493,DTXSID,COc1ccc(OC)c(C(O)CNC(=O)CN)c1
-Reactivity,Tox21_MSTI,,DTXSID6045377,DTXSID,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID5045380,DTXSID,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID7023481,DTXSID,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID5045382,DTXSID,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
-Reactivity,Tox21_MSTI,,DTXSID5045388,DTXSID,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7023697,DTXSID,CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
-Reactivity,Tox21_MSTI,,DTXSID1045405,DTXSID,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID1045409,DTXSID,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0045410,DTXSID,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID0045412,DTXSID,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID5045417,DTXSID,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
-Reactivity,Tox21_MSTI,,DTXSID4045424,DTXSID,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
-Reactivity,Tox21_MSTI,,DTXSID9045425,DTXSID,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
-Reactivity,Tox21_MSTI,,DTXSID9023095,DTXSID,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9022736,DTXSID,CCOC(=O)n1ccn(C)c1=S
-Reactivity,Tox21_MSTI,,DTXSID5022932,DTXSID,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID8045434,DTXSID,O=C(Cn1ccnc1[N+](=O)[O-])NCCO
-Reactivity,Tox21_MSTI,,DTXSID3045435,DTXSID,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
-Reactivity,Tox21_MSTI,,DTXSID2045444,DTXSID,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID7045447,DTXSID,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID4040682,DTXSID,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID6045452,DTXSID,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID1045459,DTXSID,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
-Reactivity,Tox21_MSTI,,DTXSID0045462,DTXSID,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
-Reactivity,Tox21_MSTI,,DTXSID0045466,DTXSID,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
-Reactivity,Tox21_MSTI,,DTXSID9020615,DTXSID,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
-Reactivity,Tox21_MSTI,,DTXSID8022749,DTXSID,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID0022563,DTXSID,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID2023690,DTXSID,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID8045486,DTXSID,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID0020365,DTXSID,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
-Reactivity,Tox21_MSTI,,DTXSID2045490,DTXSID,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID2045492,DTXSID,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7045493,DTXSID,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
-Reactivity,Tox21_MSTI,,DTXSID9020110,DTXSID,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7037680,DTXSID,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
-Reactivity,Tox21_MSTI,,DTXSID6021080,DTXSID,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID2023143,DTXSID,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
-Reactivity,Tox21_MSTI,,DTXSID0022640,DTXSID,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0023581,DTXSID,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID3041085,DTXSID,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
-Reactivity,Tox21_MSTI,,DTXSID1047788,DTXSID,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
-Reactivity,Tox21_MSTI,,DTXSID7022629,DTXSID,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID7045526,DTXSID,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
-Reactivity,Tox21_MSTI,,DTXSID2045527,DTXSID,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
-Reactivity,Tox21_MSTI,,DTXSID1045538,DTXSID,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID4045551,DTXSID,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9045558,DTXSID,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID3045560,DTXSID,C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)[C@@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9021219,DTXSID,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID8045565,DTXSID,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
-Reactivity,Tox21_MSTI,,DTXSID7045570,DTXSID,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3037208,DTXSID,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID7045574,DTXSID,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID7044633,DTXSID,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
-Reactivity,Tox21_MSTI,,DTXSID7045578,DTXSID,O=C(O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
-Reactivity,Tox21_MSTI,,DTXSID6045583,DTXSID,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
-Reactivity,Tox21_MSTI,,DTXSID5045590,DTXSID,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID0045595,DTXSID,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID5045598,DTXSID,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
-Reactivity,Tox21_MSTI,,DTXSID2020557,DTXSID,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
-Reactivity,Tox21_MSTI,,DTXSID5042584,DTXSID,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID1023283,DTXSID,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7045607,DTXSID,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
-Reactivity,Tox21_MSTI,,DTXSID7021239,DTXSID,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID6021248,DTXSID,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
-Reactivity,Tox21_MSTI,,DTXSID6040583,DTXSID,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID6045614,DTXSID,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID6023155,DTXSID,Oc1c(I)cc(I)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID1045615,DTXSID,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
-Reactivity,Tox21_MSTI,,DTXSID7020344,DTXSID,CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
-Reactivity,Tox21_MSTI,,DTXSID1021118,DTXSID,Nc1ccc(N=Nc2ccccc2)c(N)n1
-Reactivity,Tox21_MSTI,,DTXSID1045619,DTXSID,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
-Reactivity,Tox21_MSTI,,DTXSID9021342,DTXSID,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
-Reactivity,Tox21_MSTI,,DTXSID9020118,DTXSID,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3020912,DTXSID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
-Reactivity,Tox21_MSTI,,DTXSID0021125,DTXSID,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID5045623,DTXSID,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
-Reactivity,Tox21_MSTI,,DTXSID6021290,DTXSID,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
-Reactivity,Tox21_MSTI,,DTXSID9045631,DTXSID,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6025226,DTXSID,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID3023180,DTXSID,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
-Reactivity,Tox21_MSTI,,DTXSID4045636,DTXSID,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID4045638,DTXSID,CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID5022982,DTXSID,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5020021,DTXSID,CC(=O)N[C@@H](CS)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6022474,DTXSID,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
-Reactivity,Tox21_MSTI,,DTXSID3022748,DTXSID,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5020784,DTXSID,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID2023307,DTXSID,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
-Reactivity,Tox21_MSTI,,DTXSID7040526,DTXSID,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5020863,DTXSID,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6045660,DTXSID,Cc1ccc2c(c1)c1c3n2CCNC3CCC1
-Reactivity,Tox21_MSTI,,DTXSID8021301,DTXSID,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4022369,DTXSID,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
-Reactivity,Tox21_MSTI,,DTXSID5045673,DTXSID,CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
-Reactivity,Tox21_MSTI,,DTXSID4020822,DTXSID,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID5024845,DTXSID,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
-Reactivity,Tox21_MSTI,,DTXSID5023322,DTXSID,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID5043895,DTXSID,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
-Reactivity,Tox21_MSTI,,DTXSID9045683,DTXSID,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9045687,DTXSID,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
-Reactivity,Tox21_MSTI,,DTXSID8022614,DTXSID,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
-Reactivity,Tox21_MSTI,,DTXSID3045697,DTXSID,CC(=O)NC(Cc1ccccc1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0021096,DTXSID,c1ccc2sc(SN3CCOCC3)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID8045698,DTXSID,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID0045701,DTXSID,N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID5045704,DTXSID,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
-Reactivity,Tox21_MSTI,,DTXSID0045707,DTXSID,COC(=O)c1cncn1C(C)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0045709,DTXSID,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
-Reactivity,Tox21_MSTI,,DTXSID9020247,DTXSID,CNC(=O)Oc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5020944,DTXSID,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID6020804,DTXSID,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7029320,DTXSID,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID5033757,DTXSID,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
-Reactivity,Tox21_MSTI,,DTXSID9020116,DTXSID,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
-Reactivity,Tox21_MSTI,,DTXSID1021166,DTXSID,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
-Reactivity,Tox21_MSTI,,DTXSID6023652,DTXSID,Nc1nc2nc[nH]c2c(=S)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID0021256,DTXSID,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID3020910,DTXSID,CS(=O)(=O)OCCCCOS(C)(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID6025018,DTXSID,C1CCC(NC2CCCCC2)CC1
-Reactivity,Tox21_MSTI,,DTXSID5033468,DTXSID,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1026031,DTXSID,CCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3033307,DTXSID,CCCCCCCCCCCCCCCC[n+]1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8026018,DTXSID,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID1025437,DTXSID,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9020407,DTXSID,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
-Reactivity,Tox21_MSTI,,DTXSID0020107,DTXSID,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5020653,DTXSID,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0020650,DTXSID,O=C(O)c1cc(O)c(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5021126,DTXSID,c1ccc2c(c1)Nc1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID6023733,DTXSID,CCCC(CCC)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8020094,DTXSID,Nc1ccccc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6021959,DTXSID,Oc1c(Br)cc(Br)cc1Br
-Reactivity,Tox21_MSTI,,DTXSID6020690,DTXSID,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID1020699,DTXSID,CCCCCCc1ccc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID7021237,DTXSID,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
-Reactivity,Tox21_MSTI,,DTXSID6021375,DTXSID,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID6021824,DTXSID,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID7024538,DTXSID,O=C1c2c(O)cccc2Cc2cccc(O)c21
-Reactivity,Tox21_MSTI,,DTXSID9020328,DTXSID,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
-Reactivity,Tox21_MSTI,,DTXSID3024449,DTXSID,C=CCNC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID5023794,DTXSID,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
-Reactivity,Tox21_MSTI,,DTXSID9020617,DTXSID,C=CCc1ccc(O)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID0022777,DTXSID,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4020086,DTXSID,CC=Cc1ccc(OC)cc1
-Reactivity,Tox21_MSTI,,DTXSID7020972,DTXSID,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
-Reactivity,Tox21_MSTI,,DTXSID9025299,DTXSID,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0020810,DTXSID,S=c1[nH]cnc2[nH]cnc12
-Reactivity,Tox21_MSTI,,DTXSID4020616,DTXSID,CC12CCC(CC1)C(C)(C)O2
-Reactivity,Tox21_MSTI,,DTXSID0020369,DTXSID,CN(C)N=Nc1nc[nH]c1C(N)=O
-Reactivity,Tox21_MSTI,,DTXSID4020791,DTXSID,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID0050423,DTXSID,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
-Reactivity,Tox21_MSTI,,DTXSID8020917,DTXSID,NCCNc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID0021121,DTXSID,N=C(N)NC(=N)NCCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0043892,DTXSID,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
-Reactivity,Tox21_MSTI,,DTXSID0046989,DTXSID,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5045756,DTXSID,CCN1CCc2nc(N)oc2CC1
-Reactivity,Tox21_MSTI,,DTXSID4045763,DTXSID,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9045768,DTXSID,CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
-Reactivity,Tox21_MSTI,,DTXSID3023471,DTXSID,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
-Reactivity,Tox21_MSTI,,DTXSID8045771,DTXSID,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8044204,DTXSID,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
-Reactivity,Tox21_MSTI,,DTXSID8044545,DTXSID,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-Reactivity,Tox21_MSTI,,DTXSID1045798,DTXSID,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID1041132,DTXSID,Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID4042622,DTXSID,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID8045806,DTXSID,COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2
-Reactivity,Tox21_MSTI,,DTXSID3045807,DTXSID,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020347,DTXSID,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
-Reactivity,Tox21_MSTI,,DTXSID3041405,DTXSID,NC(=O)c1ccc([N+](=O)[O-])cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID5023871,DTXSID,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID6045820,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5045835,DTXSID,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0045838,DTXSID,NCCc1cc(O)c(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID6021244,DTXSID,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-Reactivity,Tox21_MSTI,,DTXSID9045849,DTXSID,Oc1c(Br)cc(Br)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID3045851,DTXSID,CCC(=O)c1c(O)cc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID8045852,DTXSID,CC(C)NNC(=O)c1ccncc1
-Reactivity,Tox21_MSTI,,DTXSID5021251,DTXSID,O=C1NS(=O)(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID6045874,DTXSID,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
-Reactivity,Tox21_MSTI,,DTXSID0044446,DTXSID,C[N+](C)(C)CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6042521,DTXSID,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5045881,DTXSID,CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID5045887,DTXSID,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID4045892,DTXSID,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
-Reactivity,Tox21_MSTI,,DTXSID6047446,DTXSID,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
-Reactivity,Tox21_MSTI,,DTXSID1021114,DTXSID,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9045897,DTXSID,O=C1C(O)=C(O)C(=O)C(O)=C1O
-Reactivity,Tox21_MSTI,,DTXSID7023485,DTXSID,O=C(CCBr)N1CCN(C(=O)CCBr)CC1
-Reactivity,Tox21_MSTI,,DTXSID5045916,DTXSID,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9040687,DTXSID,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
-Reactivity,Tox21_MSTI,,DTXSID0023169,DTXSID,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7037131,DTXSID,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
-Reactivity,Tox21_MSTI,,DTXSID7023227,DTXSID,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8023395,DTXSID,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
-Reactivity,Tox21_MSTI,,DTXSID4045921,DTXSID,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
-Reactivity,Tox21_MSTI,,DTXSID3044203,DTXSID,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
-Reactivity,Tox21_MSTI,,DTXSID9045922,DTXSID,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
-Reactivity,Tox21_MSTI,,DTXSID8023636,DTXSID,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6043913,DTXSID,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
-Reactivity,Tox21_MSTI,,DTXSID8045935,DTXSID,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
-Reactivity,Tox21_MSTI,,DTXSID8045939,DTXSID,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
-Reactivity,Tox21_MSTI,,DTXSID7045940,DTXSID,CCCc1cc(C(N)=S)ccn1
-Reactivity,Tox21_MSTI,,DTXSID7045942,DTXSID,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID2045943,DTXSID,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID7045946,DTXSID,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID7045948,DTXSID,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
-Reactivity,Tox21_MSTI,,DTXSID4023416,DTXSID,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
-Reactivity,Tox21_MSTI,,DTXSID1045952,DTXSID,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
-Reactivity,Tox21_MSTI,,DTXSID6045955,DTXSID,CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12
-Reactivity,Tox21_MSTI,,DTXSID6045957,DTXSID,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
-Reactivity,Tox21_MSTI,,DTXSID1045958,DTXSID,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
-Reactivity,Tox21_MSTI,,DTXSID5045960,DTXSID,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
-Reactivity,Tox21_MSTI,,DTXSID5045964,DTXSID,CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1
-Reactivity,Tox21_MSTI,,DTXSID2020898,DTXSID,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID5022801,DTXSID,Oc1c(Cl)cc(Cl)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID4045973,DTXSID,Oc1ccc(Cl)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID7045996,DTXSID,Cc1ccc(C(C)C)cc2c(C)ccc1-2
-Reactivity,Tox21_MSTI,,DTXSID5046017,DTXSID,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9023388,DTXSID,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
-Reactivity,Tox21_MSTI,,DTXSID5046019,DTXSID,OC[C@H]1O[C@@H](n2cnc3c(=S)cc[nH]c32)[C@H](O)[C@@H]1O
-Reactivity,Tox21_MSTI,,DTXSID5022986,DTXSID,CNC[C@H](O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID3022904,DTXSID,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID4022783,DTXSID,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID9023590,DTXSID,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
-Reactivity,Tox21_MSTI,,DTXSID9046029,DTXSID,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
-Reactivity,Tox21_MSTI,,DTXSID2047804,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4027991,DTXSID,CCCCCCCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID8026935,DTXSID,CCCCCCCCCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID9021138,DTXSID,Nc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID3021148,DTXSID,NNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2022593,DTXSID,CC(=O)Nc1ccc(C=NNC(N)=S)cc1
-Reactivity,Tox21_MSTI,,DTXSID7023352,DTXSID,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
-Reactivity,Tox21_MSTI,,DTXSID2042436,DTXSID,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID2047806,DTXSID,NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0022935,DTXSID,NNc1nnc(NN)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID8023472,DTXSID,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID9023677,DTXSID,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
-Reactivity,Tox21_MSTI,,DTXSID3023340,DTXSID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
-Reactivity,Tox21_MSTI,,DTXSID2022753,DTXSID,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
-Reactivity,Tox21_MSTI,,DTXSID4026181,DTXSID,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
-Reactivity,Tox21_MSTI,,DTXSID5023586,DTXSID,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID4046076,DTXSID,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3046081,DTXSID,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C
-Reactivity,Tox21_MSTI,,DTXSID3046083,DTXSID,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
-Reactivity,Tox21_MSTI,,DTXSID1020803,DTXSID,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
-Reactivity,Tox21_MSTI,,DTXSID8046088,DTXSID,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3044205,DTXSID,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C
-Reactivity,Tox21_MSTI,,DTXSID9022780,DTXSID,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID1021744,DTXSID,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O
-Reactivity,Tox21_MSTI,,DTXSID7046091,DTXSID,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21
-Reactivity,Tox21_MSTI,,DTXSID4046101,DTXSID,Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
-Reactivity,Tox21_MSTI,,DTXSID9046104,DTXSID,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
-Reactivity,Tox21_MSTI,,DTXSID8046113,DTXSID,CC=CC=NNC(=O)c1ccncc1
-Reactivity,Tox21_MSTI,,DTXSID3046114,DTXSID,Nc1ccc(C(=O)Nc2ccccc2N)cc1
-Reactivity,Tox21_MSTI,,DTXSID2046127,DTXSID,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID6046131,DTXSID,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1046134,DTXSID,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
-Reactivity,Tox21_MSTI,,DTXSID1046136,DTXSID,O=S(=O)(O)c1cc(I)c(O)c2ncccc12
-Reactivity,Tox21_MSTI,,DTXSID6046137,DTXSID,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12
-Reactivity,Tox21_MSTI,,DTXSID9046150,DTXSID,Cc1cccc(C)c1NC(=O)CN1CCCC1
-Reactivity,Tox21_MSTI,,DTXSID9046158,DTXSID,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID7046174,DTXSID,Oc1ccccc1C=NCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1046180,DTXSID,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID1046188,DTXSID,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0046193,DTXSID,Cc1ccc2c(c1)C1CN(C)CCC1N2
-Reactivity,Tox21_MSTI,,DTXSID0040678,DTXSID,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID5048184,DTXSID,C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O
-Reactivity,Tox21_MSTI,,DTXSID4032378,DTXSID,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5046225,DTXSID,[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
-Reactivity,Tox21_MSTI,,DTXSID0046226,DTXSID,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
-Reactivity,Tox21_MSTI,,DTXSID5046227,DTXSID,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
-Reactivity,Tox21_MSTI,,DTXSID9046235,DTXSID,Cc1ccc2c(Br)cc(Br)c(O)c2n1
-Reactivity,Tox21_MSTI,,DTXSID8046244,DTXSID,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID3044413,DTXSID,CCN1CCCC1=O
-Reactivity,Tox21_MSTI,,DTXSID1046263,DTXSID,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
-Reactivity,Tox21_MSTI,,DTXSID3022326,DTXSID,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Tox21_MSTI,,DTXSID0046270,DTXSID,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0046272,DTXSID,O=C(NN=Cc1ccccc1O)c1ccncc1
-Reactivity,Tox21_MSTI,,DTXSID0046274,DTXSID,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
-Reactivity,Tox21_MSTI,,DTXSID0046276,DTXSID,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5046277,DTXSID,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
-Reactivity,Tox21_MSTI,,DTXSID4045002,DTXSID,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC
-Reactivity,Tox21_MSTI,,DTXSID9046281,DTXSID,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4046284,DTXSID,O=[N+]([O-])c1ccc(O)c2ncccc12
-Reactivity,Tox21_MSTI,,DTXSID9046289,DTXSID,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12
-Reactivity,Tox21_MSTI,,DTXSID8046296,DTXSID,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3046297,DTXSID,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
-Reactivity,Tox21_MSTI,,DTXSID9023170,DTXSID,CC(C)COC(=O)c1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID0046305,DTXSID,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2
-Reactivity,Tox21_MSTI,,DTXSID1047817,DTXSID,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
-Reactivity,Tox21_MSTI,,DTXSID9020031,DTXSID,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
-Reactivity,Tox21_MSTI,,DTXSID1047819,DTXSID,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
-Reactivity,Tox21_MSTI,,DTXSID9046310,DTXSID,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID4046315,DTXSID,CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
-Reactivity,Tox21_MSTI,,DTXSID4044585,DTXSID,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1
-Reactivity,Tox21_MSTI,,DTXSID6022684,DTXSID,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID3046320,DTXSID,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
-Reactivity,Tox21_MSTI,,DTXSID3046326,DTXSID,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
-Reactivity,Tox21_MSTI,,DTXSID6046349,DTXSID,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID3026279,DTXSID,O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID0046357,DTXSID,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
-Reactivity,Tox21_MSTI,,DTXSID9046360,DTXSID,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1032278,DTXSID,CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
-Reactivity,Tox21_MSTI,,DTXSID9021130,DTXSID,CC1=NN(c2ccccc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID9022360,DTXSID,CC(C)(C)CC(C)(C)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID9027441,DTXSID,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5037028,DTXSID,CCCCCCCCCCCCCCCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID1040794,DTXSID,[O-]c1ccccc1-c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8023214,DTXSID,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9026689,DTXSID,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
-Reactivity,Tox21_MSTI,,DTXSID2026523,DTXSID,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
-Reactivity,Tox21_MSTI,,DTXSID2021602,DTXSID,CCCCCCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9022603,DTXSID,Nc1cc(-c2ccncc2)c[nH]c1=O
-Reactivity,Tox21_MSTI,,DTXSID8023719,DTXSID,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
-Reactivity,Tox21_MSTI,,DTXSID0040757,DTXSID,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
-Reactivity,Tox21_MSTI,,DTXSID7046386,DTXSID,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID5024926,DTXSID,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID7046388,DTXSID,Nc1nc(N)c(-c2ccccc2)s1
-Reactivity,Tox21_MSTI,,DTXSID1041897,DTXSID,[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
-Reactivity,Tox21_MSTI,,DTXSID6046391,DTXSID,CC(=O)Nc1ncc([N+](=O)[O-])s1
-Reactivity,Tox21_MSTI,,DTXSID1046392,DTXSID,NC(=S)N/N=C/c1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID1046398,DTXSID,CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID6046399,DTXSID,NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID8046400,DTXSID,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO
-Reactivity,Tox21_MSTI,,DTXSID3046401,DTXSID,Cc1ccc(O)c2ncccc12
-Reactivity,Tox21_MSTI,,DTXSID8046402,DTXSID,O=[N+]([O-])c1ccc(/C=N\O)o1
-Reactivity,Tox21_MSTI,,DTXSID8046406,DTXSID,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7029160,DTXSID,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
-Reactivity,Tox21_MSTI,,DTXSID2046418,DTXSID,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6046422,DTXSID,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID1046427,DTXSID,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
-Reactivity,Tox21_MSTI,,DTXSID0046430,DTXSID,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
-Reactivity,Tox21_MSTI,,DTXSID0046432,DTXSID,CN1C[C@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
-Reactivity,Tox21_MSTI,,DTXSID8044206,DTXSID,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID5046439,DTXSID,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID7044217,DTXSID,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID9046445,DTXSID,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
-Reactivity,Tox21_MSTI,,DTXSID4023753,DTXSID,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
-Reactivity,Tox21_MSTI,,DTXSID3046453,DTXSID,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID8046456,DTXSID,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
-Reactivity,Tox21_MSTI,,DTXSID6023369,DTXSID,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
-Reactivity,Tox21_MSTI,,DTXSID3023051,DTXSID,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-Reactivity,Tox21_MSTI,,DTXSID3022584,DTXSID,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7046467,DTXSID,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
-Reactivity,Tox21_MSTI,,DTXSID6046472,DTXSID,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3044758,DTXSID,CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID6046474,DTXSID,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID0046480,DTXSID,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
-Reactivity,Tox21_MSTI,,DTXSID0046482,DTXSID,Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID5046483,DTXSID,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
-Reactivity,Tox21_MSTI,,DTXSID0046488,DTXSID,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1
-Reactivity,Tox21_MSTI,,DTXSID4046492,DTXSID,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0023371,DTXSID,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7040653,DTXSID,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3040647,DTXSID,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID6046507,DTXSID,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5047825,DTXSID,CCC1=C[C@@H]2C[N@](C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8046531,DTXSID,OCc1ccccn1
-Reactivity,Tox21_MSTI,,DTXSID8041743,DTXSID,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID2041759,DTXSID,CCCCCCCCCCCCCCCC[N+](C)(C)CC
-Reactivity,Tox21_MSTI,,DTXSID0044367,DTXSID,CCCCCCCCCCCCCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID0023244,DTXSID,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-Reactivity,Tox21_MSTI,,DTXSID4020614,DTXSID,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID1046550,DTXSID,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
-Reactivity,Tox21_MSTI,,DTXSID6046553,DTXSID,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID6046555,DTXSID,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID0043761,DTXSID,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID0046561,DTXSID,NCc1ccccc1Sc1ccccc1CO
-Reactivity,Tox21_MSTI,,DTXSID0046563,DTXSID,c1ccc(CNCCNCc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9046572,DTXSID,N#CCC(=O)NN
-Reactivity,Tox21_MSTI,,DTXSID1027479,DTXSID,Cc1ccc(O)c(-n2nc3ccccc3n2)c1
-Reactivity,Tox21_MSTI,,DTXSID4043777,DTXSID,Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1
-Reactivity,Tox21_MSTI,,DTXSID9046576,DTXSID,CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3046580,DTXSID,CC(C)CCOC(=O)c1ccc(N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID9044821,DTXSID,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8046589,DTXSID,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C
-Reactivity,Tox21_MSTI,,DTXSID5039721,DTXSID,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
-Reactivity,Tox21_MSTI,,DTXSID2046599,DTXSID,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID4046600,DTXSID,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
-Reactivity,Tox21_MSTI,,DTXSID6040662,DTXSID,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
-Reactivity,Tox21_MSTI,,DTXSID9047833,DTXSID,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID4046606,DTXSID,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3046619,DTXSID,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3021223,DTXSID,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID7046627,DTXSID,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
-Reactivity,Tox21_MSTI,,DTXSID9023706,DTXSID,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
-Reactivity,Tox21_MSTI,,DTXSID4023094,DTXSID,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
-Reactivity,Tox21_MSTI,,DTXSID0046648,DTXSID,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
-Reactivity,Tox21_MSTI,,DTXSID9046651,DTXSID,COc1ccc(-c2cc(=S)ss2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0022725,DTXSID,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9047839,DTXSID,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID3046663,DTXSID,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID9022609,DTXSID,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
-Reactivity,Tox21_MSTI,,DTXSID0023296,DTXSID,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
-Reactivity,Tox21_MSTI,,DTXSID0023036,DTXSID,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
-Reactivity,Tox21_MSTI,,DTXSID2046678,DTXSID,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
-Reactivity,Tox21_MSTI,,DTXSID1046685,DTXSID,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
-Reactivity,Tox21_MSTI,,DTXSID1046687,DTXSID,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1
-Reactivity,Tox21_MSTI,,DTXSID6046688,DTXSID,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
-Reactivity,Tox21_MSTI,,DTXSID0046692,DTXSID,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
-Reactivity,Tox21_MSTI,,DTXSID8044208,DTXSID,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID5046695,DTXSID,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
-Reactivity,Tox21_MSTI,,DTXSID5046697,DTXSID,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
-Reactivity,Tox21_MSTI,,DTXSID8047842,DTXSID,Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
-Reactivity,Tox21_MSTI,,DTXSID0020737,DTXSID,c1ccc2[nH]ccc2c1
-Reactivity,Tox21_MSTI,,DTXSID8021775,DTXSID,Cc1c[nH]c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID1046714,DTXSID,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
-Reactivity,Tox21_MSTI,,DTXSID0046721,DTXSID,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC
-Reactivity,Tox21_MSTI,,DTXSID0046725,DTXSID,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2
-Reactivity,Tox21_MSTI,,DTXSID3041665,DTXSID,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3046742,DTXSID,O=C([O-])C1(C(=O)[O-])CCC1.[Pt+2]
-Reactivity,Tox21_MSTI,,DTXSID8046743,DTXSID,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID6041133,DTXSID,O=C(CCCCCCC(=O)Nc1ccccc1)NO
-Reactivity,Tox21_MSTI,,DTXSID8047846,DTXSID,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
-Reactivity,Tox21_MSTI,,DTXSID1046768,DTXSID,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I
-Reactivity,Tox21_MSTI,,DTXSID6032649,DTXSID,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
-Reactivity,Tox21_MSTI,,DTXSID5046770,DTXSID,CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID9046780,DTXSID,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
-Reactivity,Tox21_MSTI,,DTXSID6022892,DTXSID,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
-Reactivity,Tox21_MSTI,,DTXSID9046786,DTXSID,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
-Reactivity,Tox21_MSTI,,DTXSID5046801,DTXSID,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID9046813,DTXSID,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID9046817,DTXSID,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1
-Reactivity,Tox21_MSTI,,DTXSID8046820,DTXSID,CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID9022944,DTXSID,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
-Reactivity,Tox21_MSTI,,DTXSID9045007,DTXSID,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID2046888,DTXSID,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
-Reactivity,Tox21_MSTI,,DTXSID4021397,DTXSID,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID1046891,DTXSID,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
-Reactivity,Tox21_MSTI,,DTXSID6046892,DTXSID,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
-Reactivity,Tox21_MSTI,,DTXSID2026446,DTXSID,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
-Reactivity,Tox21_MSTI,,DTXSID0040464,DTXSID,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
-Reactivity,Tox21_MSTI,,DTXSID8046903,DTXSID,N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID3046908,DTXSID,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7046910,DTXSID,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2046919,DTXSID,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID1048918,DTXSID,C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6048919,DTXSID,CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
-Reactivity,Tox21_MSTI,,DTXSID9048936,DTXSID,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C
-Reactivity,Tox21_MSTI,,DTXSID1023231,DTXSID,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
-Reactivity,Tox21_MSTI,,DTXSID0048894,DTXSID,CN(C)CCc1c[nH]c2ccc(O)cc12
-Reactivity,Tox21_MSTI,,DTXSID5048899,DTXSID,CN(C)CCc1c[nH]c2cccc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID2048905,DTXSID,CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
-Reactivity,Tox21_MSTI,,DTXSID9048932,DTXSID,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID7023853,DTXSID,O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7048580,DTXSID,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
-Reactivity,Tox21_MSTI,,DTXSID2048581,DTXSID,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
-Reactivity,Tox21_MSTI,,DTXSID7048582,DTXSID,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID1048590,DTXSID,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID6048591,DTXSID,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)[O-])C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID1048592,DTXSID,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID1048596,DTXSID,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
-Reactivity,Tox21_MSTI,,DTXSID8048606,DTXSID,O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3043782,DTXSID,O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2048618,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3023685,DTXSID,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1048627,DTXSID,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
-Reactivity,Tox21_MSTI,,DTXSID3048607,DTXSID,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID5048637,DTXSID,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.O=C(O)/C=C/C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4048644,DTXSID,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21
-Reactivity,Tox21_MSTI,,DTXSID9048649,DTXSID,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID2049135,DTXSID,CCC1(c2cnc[nH]2)Cc2ccccc2C1
-Reactivity,Tox21_MSTI,,DTXSID3048653,DTXSID,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
-Reactivity,Tox21_MSTI,,DTXSID1022764,DTXSID,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID8048656,DTXSID,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3048657,DTXSID,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
-Reactivity,Tox21_MSTI,,DTXSID2048660,DTXSID,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
-Reactivity,Tox21_MSTI,,DTXSID7048661,DTXSID,Cc1cccc(Cc2c[nH]cn2)c1C
-Reactivity,Tox21_MSTI,,DTXSID2048666,DTXSID,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
-Reactivity,Tox21_MSTI,,DTXSID1048671,DTXSID,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1
-Reactivity,Tox21_MSTI,,DTXSID8023393,DTXSID,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID4022602,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0048680,DTXSID,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5048685,DTXSID,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
-Reactivity,Tox21_MSTI,,DTXSID4048690,DTXSID,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
-Reactivity,Tox21_MSTI,,DTXSID9048691,DTXSID,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID9048693,DTXSID,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID4048698,DTXSID,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8021517,DTXSID,O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1022843,DTXSID,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3023425,DTXSID,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
-Reactivity,Tox21_MSTI,,DTXSID4048725,DTXSID,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
-Reactivity,Tox21_MSTI,,DTXSID9048728,DTXSID,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N
-Reactivity,Tox21_MSTI,,DTXSID7048744,DTXSID,ClCCN(CCCl)CCCl
-Reactivity,Tox21_MSTI,,DTXSID2048745,DTXSID,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1
-Reactivity,Tox21_MSTI,,DTXSID8048787,DTXSID,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2
-Reactivity,Tox21_MSTI,,DTXSID7048796,DTXSID,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC
-Reactivity,Tox21_MSTI,,DTXSID7048798,DTXSID,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1
-Reactivity,Tox21_MSTI,,DTXSID4048804,DTXSID,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
-Reactivity,Tox21_MSTI,,DTXSID7048619,DTXSID,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
-Reactivity,Tox21_MSTI,,DTXSID5020312,DTXSID,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C
-Reactivity,Tox21_MSTI,,DTXSID2048820,DTXSID,Oc1ccc([C@H]2CNCc3c2ccc(O)c3O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID7048821,DTXSID,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID2048822,DTXSID,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID7044132,DTXSID,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
-Reactivity,Tox21_MSTI,,DTXSID2048826,DTXSID,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID6048838,DTXSID,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC
-Reactivity,Tox21_MSTI,,DTXSID1048839,DTXSID,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID0048840,DTXSID,CC(CCc1ccc2c(c1)OCO2)NN
-Reactivity,Tox21_MSTI,,DTXSID0048842,DTXSID,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5048845,DTXSID,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID0048846,DTXSID,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
-Reactivity,Tox21_MSTI,,DTXSID5048847,DTXSID,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@@H]4F)c3c2Cl)CC12CC2
-Reactivity,Tox21_MSTI,,DTXSID7023722,DTXSID,O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5048849,DTXSID,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2023353,DTXSID,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8048860,DTXSID,Cc1c(N)c(=O)n(-c2ccccc2)n1C
-Reactivity,Tox21_MSTI,,DTXSID3048863,DTXSID,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID8034324,DTXSID,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8048943,DTXSID,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
-Reactivity,Tox21_MSTI,,DTXSID5044029,DTXSID,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3048948,DTXSID,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
-Reactivity,Tox21_MSTI,,DTXSID2048957,DTXSID,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID4036514,DTXSID,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
-Reactivity,Tox21_MSTI,,DTXSID6048961,DTXSID,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
-Reactivity,Tox21_MSTI,,DTXSID6048965,DTXSID,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O
-Reactivity,Tox21_MSTI,,DTXSID1021455,DTXSID,O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID6048967,DTXSID,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
-Reactivity,Tox21_MSTI,,DTXSID0048975,DTXSID,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4048983,DTXSID,CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)[O-])O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
-Reactivity,Tox21_MSTI,,DTXSID9044112,DTXSID,COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID3026190,DTXSID,O=C(CCl)c1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID3024499,DTXSID,Nc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID2024747,DTXSID,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID4022785,DTXSID,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID0023747,DTXSID,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
-Reactivity,Tox21_MSTI,,DTXSID2049002,DTXSID,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID6043915,DTXSID,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID1049015,DTXSID,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6040246,DTXSID,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6021240,DTXSID,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
-Reactivity,Tox21_MSTI,,DTXSID4044664,DTXSID,CCOC(=O)NNc1nncc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID9049035,DTXSID,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID8023137,DTXSID,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID9049037,DTXSID,O=C(O)/C=C/C(=O)O.c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8049042,DTXSID,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4023595,DTXSID,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID3049045,DTXSID,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
-Reactivity,Tox21_MSTI,,DTXSID8049046,DTXSID,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
-Reactivity,Tox21_MSTI,,DTXSID1049065,DTXSID,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
-Reactivity,Tox21_MSTI,,DTXSID6049066,DTXSID,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
-Reactivity,Tox21_MSTI,,DTXSID1049067,DTXSID,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
-Reactivity,Tox21_MSTI,,DTXSID8020755,DTXSID,NNC(=O)c1ccncc1
-Reactivity,Tox21_MSTI,,DTXSID4049082,DTXSID,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
-Reactivity,Tox21_MSTI,,DTXSID9049083,DTXSID,[NH3+]c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8023262,DTXSID,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
-Reactivity,Tox21_MSTI,,DTXSID9057717,DTXSID,CNCC(O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9044950,DTXSID,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID8023505,DTXSID,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID7044346,DTXSID,C/C1=C2/[N-][C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2C(O)[C@@H](n3cnc4cc(C)c(C)cc43)O[C@@H]2CO)[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]3(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O.[C-]#N.[Co+3]
-Reactivity,Tox21_MSTI,,DTXSID9057688,DTXSID,CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C
-Reactivity,Tox21_MSTI,,DTXSID9057638,DTXSID,Cc1ccc([N+](=O)[O-])c([Hg+])c1[O-]
-Reactivity,Tox21_MSTI,,DTXSID6057746,DTXSID,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8057853,DTXSID,Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C
-Reactivity,Tox21_MSTI,,DTXSID1057618,DTXSID,C/C(=N/NC(=O)c1ccncc1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0022854,DTXSID,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
-Reactivity,Tox21_MSTI,,DTXSID4057689,DTXSID,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC
-Reactivity,Tox21_MSTI,,DTXSID6057823,DTXSID,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID3057852,DTXSID,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1
-Reactivity,Tox21_MSTI,,DTXSID7057818,DTXSID,C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID8057697,DTXSID,CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID7023140,DTXSID,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1043839,DTXSID,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1
-Reactivity,Tox21_MSTI,,DTXSID2057651,DTXSID,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID4057633,DTXSID,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID7023148,DTXSID,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
-Reactivity,Tox21_MSTI,,DTXSID1057610,DTXSID,COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0057835,DTXSID,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
-Reactivity,Tox21_MSTI,,DTXSID0057677,DTXSID,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1
-Reactivity,Tox21_MSTI,,DTXSID9057844,DTXSID,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID0057673,DTXSID,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
-Reactivity,Tox21_MSTI,,DTXSID0057702,DTXSID,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID2057653,DTXSID,COc1ccnc2c1CCCCC2[S+]([O-])c1nc2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID5023247,DTXSID,Cc1cc(O)c2ccccc2c1O
-Reactivity,Tox21_MSTI,,DTXSID1022683,DTXSID,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1057749,DTXSID,NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID8057805,DTXSID,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID2057815,DTXSID,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC
-Reactivity,Tox21_MSTI,,DTXSID8022610,DTXSID,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID4057849,DTXSID,CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1
-Reactivity,Tox21_MSTI,,DTXSID5057838,DTXSID,Nc1nc2ccccc2n1Cc1ccc(F)cc1
-Reactivity,Tox21_MSTI,,DTXSID1057741,DTXSID,CCc1cccc2c(CCO)c[nH]c12
-Reactivity,Tox21_MSTI,,DTXSID8049414,DTXSID,c1ccc2c(c1)CCc1ccccc1N2
-Reactivity,Tox21_MSTI,,DTXSID7057608,DTXSID,Oc1ccccc1-c1nnco1
-Reactivity,Tox21_MSTI,,DTXSID3057696,DTXSID,Oc1cccc2[nH]ccc12
-Reactivity,Tox21_MSTI,,DTXSID0057621,DTXSID,CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21
-Reactivity,Tox21_MSTI,,DTXSID9057636,DTXSID,CC(C)NC(=O)c1ccc(C=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID7051715,DTXSID,COC(=O)C=C(C)N
-Reactivity,Tox21_MSTI,,DTXSID9057846,DTXSID,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
-Reactivity,Tox21_MSTI,,DTXSID7057783,DTXSID,CCCC(CCC)(C(=O)OCC)C(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID4057687,DTXSID,CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
-Reactivity,Tox21_MSTI,,DTXSID2057738,DTXSID,OC1(c2ccccc2)CCNCC1
-Reactivity,Tox21_MSTI,,DTXSID9057840,DTXSID,CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID3057854,DTXSID,Clc1ccc2c(c1)Nc1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID8057645,DTXSID,COC(=O)c1nc(Cl)c(Cl)nc1N
-Reactivity,Tox21_MSTI,,DTXSID2057730,DTXSID,CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID7057812,DTXSID,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3057804,DTXSID,CC(=O)N1CCN(c2ccc(O)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID2057732,DTXSID,CCOC(=O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID6057667,DTXSID,O=C1Cc2cc(Cl)ccc2N1
-Reactivity,Tox21_MSTI,,DTXSID7057656,DTXSID,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F
-Reactivity,Tox21_MSTI,,DTXSID5057709,DTXSID,CCCc1ncc(C(=O)O)s1
-Reactivity,Tox21_MSTI,,DTXSID7057787,DTXSID,CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1
-Reactivity,Tox21_MSTI,,DTXSID2057782,DTXSID,Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
-Reactivity,Tox21_MSTI,,DTXSID3057802,DTXSID,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
-Reactivity,Tox21_MSTI,,DTXSID1057791,DTXSID,CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1
-Reactivity,Tox21_MSTI,,DTXSID4057768,DTXSID,CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID3057644,DTXSID,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID1057797,DTXSID,Cc1[nH]cnc1-c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID5057751,DTXSID,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID2057655,DTXSID,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21
-Reactivity,Tox21_MSTI,,DTXSID7057650,DTXSID,CC(C(=O)c1ccccc1)N(C)C
-Reactivity,Tox21_MSTI,,DTXSID8057809,DTXSID,O=c1[nH]sc2cc(Cl)ccc12
-Reactivity,Tox21_MSTI,,DTXSID5057836,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID0057679,DTXSID,O=c1[nH]c2ccccc2n1C1CCNCC1
-Reactivity,Tox21_MSTI,,DTXSID0057700,DTXSID,O=C1CCCc2c(O)cccc21
-Reactivity,Tox21_MSTI,,DTXSID4057714,DTXSID,O=C1Nc2cc(Cl)ccc2Oc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID4057681,DTXSID,CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
-Reactivity,Tox21_MSTI,,DTXSID8057641,DTXSID,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
-Reactivity,Tox21_MSTI,,DTXSID9057684,DTXSID,O=Cc1ccc(O)c(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID9057765,DTXSID,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
-Reactivity,Tox21_MSTI,,DTXSID7057816,DTXSID,COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1
-Reactivity,Tox21_MSTI,,DTXSID8042002,DTXSID,Nc1ccc(C(=O)OCC(O)CO)cc1
-Reactivity,Tox21_MSTI,,DTXSID8057693,DTXSID,O=C(O)c1ccccc1NCCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2057657,DTXSID,CCC(=O)N(c1ccccc1)C1CCNCC1
-Reactivity,Tox21_MSTI,,DTXSID7052446,DTXSID,Cc1cc(O)c(C)c(C)c1O
-Reactivity,Tox21_MSTI,,DTXSID9057713,DTXSID,COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID9057719,DTXSID,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0057750,DTXSID,O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5057620,DTXSID,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1
-Reactivity,Tox21_MSTI,,DTXSID6057611,DTXSID,COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2
-Reactivity,Tox21_MSTI,,DTXSID1057662,DTXSID,O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
-Reactivity,Tox21_MSTI,,DTXSID5057753,DTXSID,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O
-Reactivity,Tox21_MSTI,,DTXSID8044676,DTXSID,CCCCCCCCCCCCOCCO
-Reactivity,Tox21_MSTI,,DTXSID5057834,DTXSID,CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-Reactivity,Tox21_MSTI,,DTXSID2057817,DTXSID,NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2057603,DTXSID,CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O
-Reactivity,Tox21_MSTI,,DTXSID2042517,DTXSID,CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID6025309,DTXSID,CCOS(C)(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID8021488,DTXSID,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID8024658,DTXSID,BrCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6020434,DTXSID,ClC/C=C/CCl
-Reactivity,Tox21_MSTI,,DTXSID7030307,DTXSID,Nc1cc(Cl)cc(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3020099,DTXSID,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3
-Reactivity,Tox21_MSTI,,DTXSID6022399,DTXSID,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
-Reactivity,Tox21_MSTI,,DTXSID9020875,DTXSID,CNN
-Reactivity,Tox21_MSTI,,DTXSID1021160,DTXSID,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID5025447,DTXSID,ICCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3026308,DTXSID,Cc1ccc(N)cc1C
-Reactivity,Tox21_MSTI,,DTXSID6020983,DTXSID,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
-Reactivity,Tox21_MSTI,,DTXSID4024646,DTXSID,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5024471,DTXSID,Nc1cc(Cl)c([N+](=O)[O-])cc1O
-Reactivity,Tox21_MSTI,,DTXSID5020287,DTXSID,Cc1ccc(Cl)cc1N
-Reactivity,Tox21_MSTI,,DTXSID4021181,DTXSID,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
-Reactivity,Tox21_MSTI,,DTXSID0026547,DTXSID,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
-Reactivity,Tox21_MSTI,,DTXSID4023177,DTXSID,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID1033876,DTXSID,BrCCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7025633,DTXSID,Cc1ccc(N)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0022220,DTXSID,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID0022010,DTXSID,CCCCCCCC/C=C\CCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID9021132,DTXSID,Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4027319,DTXSID,Cc1c(N)cccc1N
-Reactivity,Tox21_MSTI,,DTXSID1021823,DTXSID,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1026619,DTXSID,O=S(=O)(Cl)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4020587,DTXSID,CCOC(=O)CBr
-Reactivity,Tox21_MSTI,,DTXSID3026304,DTXSID,Cc1cccc(N)c1C
-Reactivity,Tox21_MSTI,,DTXSID6027262,DTXSID,c1ccncc1
-Reactivity,Tox21_MSTI,,DTXSID3024574,DTXSID,NC(=O)Nc1nc2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID0024503,DTXSID,Nc1nc(-c2ccccc2)cs1
-Reactivity,Tox21_MSTI,,DTXSID1029679,DTXSID,Cl[Sn](Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID1025776,DTXSID,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
-Reactivity,Tox21_MSTI,,DTXSID6025149,DTXSID,CN(C)c1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7028013,DTXSID,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID3020708,DTXSID,NNc1ccc(C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID5029762,DTXSID,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID2021363,DTXSID,Cc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID2024822,DTXSID,C[Si](C)(C)Cl
-Reactivity,Tox21_MSTI,,DTXSID8026309,DTXSID,Cc1cc(C)cc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID1022057,DTXSID,ClC=CCCl
-Reactivity,Tox21_MSTI,,DTXSID9025037,DTXSID,CCN(CC)c1cccc(O)c1
-Reactivity,Tox21_MSTI,,DTXSID8026931,DTXSID,CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4024484,DTXSID,COc1cccc2sc(N)nc12
-Reactivity,Tox21_MSTI,,DTXSID5047877,DTXSID,CC[N+]1(C)CCCC1
-Reactivity,Tox21_MSTI,,DTXSID9020825,DTXSID,COc1cc2c(cc1N)oc1ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5021463,DTXSID,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID1025724,DTXSID,CC(=O)c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID0020153,DTXSID,ClCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7025180,DTXSID,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4026139,DTXSID,S=C(Nc1ccccc1)Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3025338,DTXSID,O=CNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8021222,DTXSID,ON=C1C=CC(=NO)C=C1
-Reactivity,Tox21_MSTI,,DTXSID4024771,DTXSID,O=C(O)c1ccccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID5026207,DTXSID,Oc1ccc(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID1033163,DTXSID,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID1025431,DTXSID,Oc1cccc(Nc2ccccc2)c1
-Reactivity,Tox21_MSTI,,DTXSID9020241,DTXSID,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID5024978,DTXSID,O=C(O)c1cc(Cl)ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID8025703,DTXSID,S=C=Nc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID9022079,DTXSID,Oc1c(Br)c(Br)c(Br)c(Br)c1Br
-Reactivity,Tox21_MSTI,,DTXSID9025580,DTXSID,C=CCOC(=O)COCCC(C)C
-Reactivity,Tox21_MSTI,,DTXSID8025331,DTXSID,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID9020538,DTXSID,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7024956,DTXSID,CCC(C)Nc1ccc(NC(C)CC)cc1
-Reactivity,Tox21_MSTI,,DTXSID6026115,DTXSID,c1ccc2c(c1)CCNC2
-Reactivity,Tox21_MSTI,,DTXSID0025315,DTXSID,CCN(Cc1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5020071,DTXSID,Nc1ccc(-c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8026305,DTXSID,Cc1ccc(N)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID6025725,DTXSID,Nc1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID1027970,DTXSID,CC(C)(O)CCCC1=CCC(C=O)CC1
-Reactivity,Tox21_MSTI,,DTXSID1021168,DTXSID,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2
-Reactivity,Tox21_MSTI,,DTXSID3022956,DTXSID,CCN(CC)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID7022128,DTXSID,C=C(C)C(=O)OCCO
-Reactivity,Tox21_MSTI,,DTXSID6023028,DTXSID,CC(O)(P(=O)(O)O)P(=O)(O)O
-Reactivity,Tox21_MSTI,,DTXSID2025139,DTXSID,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6025854,DTXSID,ClSC(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID2026527,DTXSID,Cc1cc(S(=O)(=O)O)c(N)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID9026631,DTXSID,O=C(Cl)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0026676,DTXSID,O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1026902,DTXSID,CCCCCCCCCCCCCCCCCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID2026941,DTXSID,O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID8027034,DTXSID,O=[N+]([O-])C(CO)(CO)CO
-Reactivity,Tox21_MSTI,,DTXSID6027052,DTXSID,CC(C)(C)c1cccc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID2027175,DTXSID,O=C1CCCc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID4027494,DTXSID,Cc1cccc(N)c1N
-Reactivity,Tox21_MSTI,,DTXSID0027515,DTXSID,C1=CCC2CC=CC2C1
-Reactivity,Tox21_MSTI,,DTXSID3028001,DTXSID,CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID1029120,DTXSID,Oc1ccc(-c2ccc(O)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2029662,DTXSID,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID5029683,DTXSID,O=S(=O)(O)O
-Reactivity,Tox21_MSTI,,DTXSID6029707,DTXSID,O=S(=O)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID2020054,DTXSID,CCn1c2ccccc2c2cc(N)ccc21
-Reactivity,Tox21_MSTI,,DTXSID0020157,DTXSID,NNCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7020398,DTXSID,COc1ccc(N)cc1N
-Reactivity,Tox21_MSTI,,DTXSID3020598,DTXSID,O=S1(=O)OCCO1
-Reactivity,Tox21_MSTI,,DTXSID8020709,DTXSID,NNc1ccc(C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID4020826,DTXSID,COc1cccc(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID7020922,DTXSID,Nc1ccc2ccccc2c1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1020984,DTXSID,O=[N+]([O-])c1ccc2ncccc2c1
-Reactivity,Tox21_MSTI,,DTXSID8021191,DTXSID,Nc1ccc2cc3ccc(N)cc3nc2c1
-Reactivity,Tox21_MSTI,,DTXSID2021365,DTXSID,Cc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID2021448,DTXSID,Cc1ccc(N)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID7021493,DTXSID,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
-Reactivity,Tox21_MSTI,,DTXSID8021563,DTXSID,Oc1cc(O)c(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID0021620,DTXSID,CC(C)CC#N
-Reactivity,Tox21_MSTI,,DTXSID4021684,DTXSID,CCCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0034192,DTXSID,C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
-Reactivity,Tox21_MSTI,,DTXSID4022523,DTXSID,CCCCCCCOC(=O)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6038875,DTXSID,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9047889,DTXSID,CCOP(=O)([O-])OCC.CCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID3021770,DTXSID,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID2025345,DTXSID,CC(=O)C=Cc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID4025745,DTXSID,O=[N+]([O-])c1ccc(CCl)cc1
-Reactivity,Tox21_MSTI,,DTXSID5047900,DTXSID,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID5047904,DTXSID,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID4047917,DTXSID,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID9047918,DTXSID,CCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID4047919,DTXSID,CCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID8047923,DTXSID,CCCCCCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID5026124,DTXSID,CN(C)c1ccc(N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID6021874,DTXSID,CCCBr
-Reactivity,Tox21_MSTI,,DTXSID8025751,DTXSID,O=[N+]([O-])CCO
-Reactivity,Tox21_MSTI,,DTXSID0026208,DTXSID,Oc1cc(Cl)cc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID5020861,DTXSID,Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID3025330,DTXSID,O=C(Cl)c1ccccc1F
-Reactivity,Tox21_MSTI,,DTXSID3033519,DTXSID,O=C(Cl)/C=C/C(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID9024481,DTXSID,CCOc1ccc2nc(N)sc2c1
-Reactivity,Tox21_MSTI,,DTXSID1021615,DTXSID,CS(=O)(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID5020231,DTXSID,O=C(O)C=Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5020865,DTXSID,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID7020053,DTXSID,CCOc1ccc(NC(C)=O)cc1N
-Reactivity,Tox21_MSTI,,DTXSID0027565,DTXSID,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID6020933,DTXSID,NNC(=O)c1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID0026202,DTXSID,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID7026528,DTXSID,Cc1cc(N)c(S(=O)(=O)O)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID4024488,DTXSID,Cc1ccc(O)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID4020745,DTXSID,Cn1c(N)nc2c3cccnc3ccc21
-Reactivity,Tox21_MSTI,,DTXSID1047944,DTXSID,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
-Reactivity,Tox21_MSTI,,DTXSID5026205,DTXSID,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3024497,DTXSID,Nc1cccc(O)c1
-Reactivity,Tox21_MSTI,,DTXSID2020139,DTXSID,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
-Reactivity,Tox21_MSTI,,DTXSID4027658,DTXSID,CCCCCCCCS(=O)(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID4020400,DTXSID,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4025749,DTXSID,O=[N+]([O-])c1ccccc1Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0025076,DTXSID,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
-Reactivity,Tox21_MSTI,,DTXSID5020946,DTXSID,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
-Reactivity,Tox21_MSTI,,DTXSID3027790,DTXSID,O=C1c2ccccc2C(=O)N1CCl
-Reactivity,Tox21_MSTI,,DTXSID4021139,DTXSID,Nc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID1025722,DTXSID,CC(=O)c1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID7025558,DTXSID,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9027239,DTXSID,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID5047950,DTXSID,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
-Reactivity,Tox21_MSTI,,DTXSID7024455,DTXSID,CC(=O)Nc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID5020491,DTXSID,CN(C)c1ccc(N=Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0033960,DTXSID,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
-Reactivity,Tox21_MSTI,,DTXSID9029649,DTXSID,NCc1cccc(CN)c1
-Reactivity,Tox21_MSTI,,DTXSID6033247,DTXSID,O=[N+]([O-])/C=C/c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6024965,DTXSID,O=C(Cl)C(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID7025429,DTXSID,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
-Reactivity,Tox21_MSTI,,DTXSID3027405,DTXSID,ClC/C=C\CCl
-Reactivity,Tox21_MSTI,,DTXSID4029690,DTXSID,O=S(=O)([O-])OOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9020669,DTXSID,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID4030384,DTXSID,Nc1ccc(Cl)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0047953,DTXSID,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
-Reactivity,Tox21_MSTI,,DTXSID5029710,DTXSID,O=P(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID8024529,DTXSID,COc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID2025391,DTXSID,C/C=C/C=C/C=O
-Reactivity,Tox21_MSTI,,DTXSID4025743,DTXSID,O=[N+]([O-])c1cccc(CCl)c1
-Reactivity,Tox21_MSTI,,DTXSID8020173,DTXSID,ClCOCCl
-Reactivity,Tox21_MSTI,,DTXSID0024185,DTXSID,COC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID9039238,DTXSID,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
-Reactivity,Tox21_MSTI,,DTXSID8031497,DTXSID,CC(C)OS(C)(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID9026219,DTXSID,CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID2029169,DTXSID,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID8024866,DTXSID,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
-Reactivity,Tox21_MSTI,,DTXSID4024064,DTXSID,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID6020149,DTXSID,NNC(=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3020835,DTXSID,COC(=O)NN
-Reactivity,Tox21_MSTI,,DTXSID2024454,DTXSID,CC(=O)Nc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID0025078,DTXSID,Cc1cc(=O)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID2027254,DTXSID,CCC(C)COC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID5022774,DTXSID,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
-Reactivity,Tox21_MSTI,,DTXSID2025058,DTXSID,CCN(CC)c1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID6029127,DTXSID,CCOC(=O)C(C)O
-Reactivity,Tox21_MSTI,,DTXSID9025114,DTXSID,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1021619,DTXSID,CC(C)CC=O
-Reactivity,Tox21_MSTI,,DTXSID5047956,DTXSID,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID5026097,DTXSID,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID8020707,DTXSID,NNc1nc(-c2ccccc2)cs1
-Reactivity,Tox21_MSTI,,DTXSID0024509,DTXSID,Nc1nc(CC(=O)O)cs1
-Reactivity,Tox21_MSTI,,DTXSID2027048,DTXSID,O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID1025807,DTXSID,CCCCCCCCOc1ccc(C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6025565,DTXSID,CNc1ccc(O)cc1.CNc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID2026101,DTXSID,Oc1c(Cl)c(Cl)cc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID3021065,DTXSID,Cc1ccccc1N=O
-Reactivity,Tox21_MSTI,,DTXSID4024644,DTXSID,O=C(O)C(Cl)(Cl)Br
-Reactivity,Tox21_MSTI,,DTXSID0021331,DTXSID,OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO
-Reactivity,Tox21_MSTI,,DTXSID8046242,DTXSID,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID8024498,DTXSID,Nc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID9021633,DTXSID,CCCC(C)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5026203,DTXSID,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID7022384,DTXSID,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0033469,DTXSID,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
-Reactivity,Tox21_MSTI,,DTXSID4025165,DTXSID,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
-Reactivity,Tox21_MSTI,,DTXSID1024463,DTXSID,Nc1ccccc1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7021524,DTXSID,N#CCCl
-Reactivity,Tox21_MSTI,,DTXSID8027537,DTXSID,Cc1cccc(Oc2ccccc2)c1
-Reactivity,Tox21_MSTI,,DTXSID3030189,DTXSID,Nc1ccccc1-c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7027338,DTXSID,CC(Cl)=CCCl
-Reactivity,Tox21_MSTI,,DTXSID8024781,DTXSID,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
-Reactivity,Tox21_MSTI,,DTXSID9047960,DTXSID,Oc1ccc(Sc2ccc(O)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7025768,DTXSID,N#CCc1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3021140,DTXSID,Nc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID9025455,DTXSID,CC(C)CCON=O
-Reactivity,Tox21_MSTI,,DTXSID1020275,DTXSID,Nc1ccc(Oc2ccc(Cl)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9022364,DTXSID,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID8024608,DTXSID,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0024923,DTXSID,N#C/C(N)=C(/N)C#N
-Reactivity,Tox21_MSTI,,DTXSID1025770,DTXSID,Nc1ccc([N+](=O)[O-])c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID9025538,DTXSID,S=C1NC=NC2N=CNC12
-Reactivity,Tox21_MSTI,,DTXSID0025862,DTXSID,CCOc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID5025863,DTXSID,CCOc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID5025998,DTXSID,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID6025307,DTXSID,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID0024507,DTXSID,Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID7020550,DTXSID,NCCc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID4021341,DTXSID,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
-Reactivity,Tox21_MSTI,,DTXSID3026306,DTXSID,Cc1ccc(C)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID6024462,DTXSID,Nc1cccc(S(=O)(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID7034042,DTXSID,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID1027186,DTXSID,CCOC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID9047966,DTXSID,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID5024500,DTXSID,Nc1cc(S(=O)(=O)O)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID6021660,DTXSID,ClC1=C(Cl)C1(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID5024473,DTXSID,Nc1cc(Cl)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID2028010,DTXSID,CCOC(=O)[CH-]C(=O)C(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID0033332,DTXSID,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7042514,DTXSID,OCC(O)C(O)C(O)CO
-Reactivity,Tox21_MSTI,,DTXSID6021379,DTXSID,Nc1c(Cl)cc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID9034070,DTXSID,O=C(Cl)C(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID9027158,DTXSID,O=C(Cl)OCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4026422,DTXSID,CS(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0025997,DTXSID,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID0025070,DTXSID,CC1=CC(C)(C)Nc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID0024478,DTXSID,Cc1cc2nc(N)sc2cc1C
-Reactivity,Tox21_MSTI,,DTXSID5025449,DTXSID,O=[N+]([O-])c1cccc(I)c1
-Reactivity,Tox21_MSTI,,DTXSID9025740,DTXSID,O=C(Cl)c1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID6025276,DTXSID,CCCCNCC
-Reactivity,Tox21_MSTI,,DTXSID4026000,DTXSID,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
-Reactivity,Tox21_MSTI,,DTXSID8031077,DTXSID,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID8029652,DTXSID,C=CC(=O)OC(C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID9021398,DTXSID,Cc1cc(C)c(N)cc1C
-Reactivity,Tox21_MSTI,,DTXSID3032759,DTXSID,Oc1ccc(O)c2c(O)cccc12
-Reactivity,Tox21_MSTI,,DTXSID2020846,DTXSID,CN(N=O)C(=N)N[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7024370,DTXSID,CC(C)CC(C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID0021129,DTXSID,S=C=Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3024441,DTXSID,C=CCOC(=O)c1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID4025167,DTXSID,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
-Reactivity,Tox21_MSTI,,DTXSID9020083,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7025342,DTXSID,N#C/C=C/C#N
-Reactivity,Tox21_MSTI,,DTXSID7022918,DTXSID,O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr
-Reactivity,Tox21_MSTI,,DTXSID7020768,DTXSID,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID1026081,DTXSID,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
-Reactivity,Tox21_MSTI,,DTXSID6020517,DTXSID,CNNC
-Reactivity,Tox21_MSTI,,DTXSID7025689,DTXSID,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID2021652,DTXSID,CCCCCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4022315,DTXSID,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
-Reactivity,Tox21_MSTI,,DTXSID8033562,DTXSID,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
-Reactivity,Tox21_MSTI,,DTXSID6020276,DTXSID,O=C1OC(O)C(C(Cl)Cl)=C1Cl
-Reactivity,Tox21_MSTI,,DTXSID9021267,DTXSID,Oc1ccc2c(c1)OCO2
-Reactivity,Tox21_MSTI,,DTXSID5021679,DTXSID,CC(=O)C(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID6025278,DTXSID,CCSC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID0027567,DTXSID,CC(C)(CCl)C(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID1020483,DTXSID,COc1ccc(N)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID7020920,DTXSID,Nc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5023900,DTXSID,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID7024902,DTXSID,CN1CSC(=S)N(C)C1
-Reactivity,Tox21_MSTI,,DTXSID5033836,DTXSID,CCCCCCCCCc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID1034187,DTXSID,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5021419,DTXSID,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID9020401,DTXSID,Nc1ccc(O)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID7030698,DTXSID,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
-Reactivity,Tox21_MSTI,,DTXSID1026792,DTXSID,Cc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID6024917,DTXSID,CC(=O)CC(C)(C)O
-Reactivity,Tox21_MSTI,,DTXSID3021275,DTXSID,CCN(CC)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID6025486,DTXSID,CC(C)NCC(O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID7021364,DTXSID,Cc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID0020288,DTXSID,Cc1cc(Cl)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID8022406,DTXSID,O=C(c1ccccc1)c1ccc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID1020148,DTXSID,ClC(Cl)(Cl)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5024059,DTXSID,Cc1cc(-c2ccc(N)c(C)c2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID1024255,DTXSID,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
-Reactivity,Tox21_MSTI,,DTXSID7024160,DTXSID,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0020284,DTXSID,Nc1ccc(N)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID8020963,DTXSID,Nc1cc([N+](=O)[O-])ccc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4020294,DTXSID,CC(=O)Nc1ccc(C(=O)CCl)cc1
-Reactivity,Tox21_MSTI,,DTXSID4022107,DTXSID,Cc1ncc[nH]1
-Reactivity,Tox21_MSTI,,DTXSID6026955,DTXSID,O=c1[nH]c2ccccc2c(=O)o1
-Reactivity,Tox21_MSTI,,DTXSID3027407,DTXSID,CCOP(=O)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID1020308,DTXSID,ClCc1ccccn1
-Reactivity,Tox21_MSTI,,DTXSID2025133,DTXSID,Cc1ccc([N+](=O)[O-])cc1C
-Reactivity,Tox21_MSTI,,DTXSID9020582,DTXSID,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
-Reactivity,Tox21_MSTI,,DTXSID3024287,DTXSID,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID8022959,DTXSID,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9021346,DTXSID,NNC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID6020062,DTXSID,Nc1cc([N+](=O)[O-])ccc1O
-Reactivity,Tox21_MSTI,,DTXSID4021395,DTXSID,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1025930,DTXSID,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID8020092,DTXSID,COc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID7027461,DTXSID,NNC(=S)NN
-Reactivity,Tox21_MSTI,,DTXSID2020262,DTXSID,Nc1cc(Cl)cc(C(=O)O)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID0021414,DTXSID,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID0021832,DTXSID,Cc1ccc(N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID4027496,DTXSID,O=C([O-])COc1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID0020236,DTXSID,CC(O)C(=O)[O-].CC(O)C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5020869,DTXSID,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7024112,DTXSID,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID2027620,DTXSID,COc1ccc(NC(C)=O)cc1N
-Reactivity,Tox21_MSTI,,DTXSID6027503,DTXSID,CC1(C)CC(N)CC(C)(CN)C1
-Reactivity,Tox21_MSTI,,DTXSID0024397,DTXSID,CC(=O)CC(=O)Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7020978,DTXSID,O=[N+]([O-])c1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4020402,DTXSID,Cc1ccc(N)cc1N
-Reactivity,Tox21_MSTI,,DTXSID3021643,DTXSID,CCCCCCCC=O
-Reactivity,Tox21_MSTI,,DTXSID9027233,DTXSID,CC(Br)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID2027094,DTXSID,CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID1025485,DTXSID,CC(C)Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9024485,DTXSID,COc1ccc2nc(N)sc2c1
-Reactivity,Tox21_MSTI,,DTXSID8026307,DTXSID,Cc1cccc(C)c1N
-Reactivity,Tox21_MSTI,,DTXSID2021577,DTXSID,O=C(CCl)CCl
-Reactivity,Tox21_MSTI,,DTXSID9029221,DTXSID,O=C(O)c1nc(Cl)ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2020349,DTXSID,COc1ccc(N)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID7024241,DTXSID,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5027302,DTXSID,O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID3029289,DTXSID,CCC12COCN1COC2
-Reactivity,Tox21_MSTI,,DTXSID6021030,DTXSID,O=NN(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8020123,DTXSID,c1ccc(N=Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5023877,DTXSID,COc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID4024270,DTXSID,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID1029889,DTXSID,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID8024280,DTXSID,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
-Reactivity,Tox21_MSTI,,DTXSID1026879,DTXSID,C1CCCNCC1
-Reactivity,Tox21_MSTI,,DTXSID3024235,DTXSID,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
-Reactivity,Tox21_MSTI,,DTXSID4026266,DTXSID,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
-Reactivity,Tox21_MSTI,,DTXSID2027832,DTXSID,CCCCC(CC)COC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID1020352,DTXSID,O=NN([O-])c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3020093,DTXSID,COc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7024409,DTXSID,CC(=O)c1ccccn1
-Reactivity,Tox21_MSTI,,DTXSID5026120,DTXSID,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N
-Reactivity,Tox21_MSTI,,DTXSID6020147,DTXSID,c1ccc2[nH]nnc2c1
-Reactivity,Tox21_MSTI,,DTXSID2029616,DTXSID,c1c[nH]cn1
-Reactivity,Tox21_MSTI,,DTXSID9021053,DTXSID,CN(N=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2021575,DTXSID,CC(Cl)(Cl)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1021952,DTXSID,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9021479,DTXSID,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2
-Reactivity,Tox21_MSTI,,DTXSID0023826,DTXSID,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
-Reactivity,Tox21_MSTI,,DTXSID6020068,DTXSID,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID8026303,DTXSID,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
-Reactivity,Tox21_MSTI,,DTXSID4025117,DTXSID,CSSC
-Reactivity,Tox21_MSTI,,DTXSID4027656,DTXSID,CCCCC(CC)COC(=O)CS
-Reactivity,Tox21_MSTI,,DTXSID6022391,DTXSID,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID5025659,DTXSID,COC(=O)c1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID4024359,DTXSID,Oc1cc(Cl)c(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID3026560,DTXSID,O=C(O)c1cc2ccccc2cc1O
-Reactivity,Tox21_MSTI,,DTXSID8024151,DTXSID,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2024458,DTXSID,Nc1ccc2cc3ccccc3cc2c1
-Reactivity,Tox21_MSTI,,DTXSID4024066,DTXSID,O=[N+]([O-])c1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0026915,DTXSID,CCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID1020439,DTXSID,Oc1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID7025346,DTXSID,CC(=O)OCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID5021758,DTXSID,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
-Reactivity,Tox21_MSTI,,DTXSID3026641,DTXSID,O=C(Cl)c1cccc(C(=O)Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3024994,DTXSID,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl
-Reactivity,Tox21_MSTI,,DTXSID2026991,DTXSID,CCOP(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID4021975,DTXSID,c1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8024999,DTXSID,O=[N+]([O-])c1ccc(Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID1027342,DTXSID,[S-]c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1027134,DTXSID,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID0027014,DTXSID,CCCCCCC(C)O
-Reactivity,Tox21_MSTI,,DTXSID4020296,DTXSID,Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID0020943,DTXSID,COc1ccc([N+](=O)[O-])cc1N
-Reactivity,Tox21_MSTI,,DTXSID1024209,DTXSID,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
-Reactivity,Tox21_MSTI,,DTXSID3027792,DTXSID,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID4021848,DTXSID,CCNc1cccc(C)c1
-Reactivity,Tox21_MSTI,,DTXSID7027041,DTXSID,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
-Reactivity,Tox21_MSTI,,DTXSID5027433,DTXSID,CO[Si](CCCNCCN)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID7020425,DTXSID,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID0040127,DTXSID,Nc1cccc(N)n1
-Reactivity,Tox21_MSTI,,DTXSID2020266,DTXSID,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
-Reactivity,Tox21_MSTI,,DTXSID5029265,DTXSID,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID1026665,DTXSID,N#Cc1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID5027489,DTXSID,CO[Si](CCCOCC1CO1)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID8027292,DTXSID,CCCC[Sn](Cl)(Cl)CCCC
-Reactivity,Tox21_MSTI,,DTXSID1024338,DTXSID,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID4025406,DTXSID,C=C(C)C(=O)OCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID7020057,DTXSID,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID9021134,DTXSID,NC(=S)Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9023881,DTXSID,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
-Reactivity,Tox21_MSTI,,DTXSID5027223,DTXSID,CCCCOC(=O)CC
-Reactivity,Tox21_MSTI,,DTXSID0020282,DTXSID,Nc1ccc(Cl)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID0027270,DTXSID,CCCCCCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID3021932,DTXSID,OCCNCCO
-Reactivity,Tox21_MSTI,,DTXSID3025253,DTXSID,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1021031,DTXSID,O=Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4020242,DTXSID,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID8026141,DTXSID,O=C(O)CS
-Reactivity,Tox21_MSTI,,DTXSID6022422,DTXSID,Nc1ccc(Cc2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7025506,DTXSID,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7027544,DTXSID,CC=CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6029331,DTXSID,CCCCCC1=CCCC1=O
-Reactivity,Tox21_MSTI,,DTXSID3029237,DTXSID,C=C(C)C(=O)OCCC[Si](OC)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID6025355,DTXSID,O=CCCCC=O
-Reactivity,Tox21_MSTI,,DTXSID9024930,DTXSID,Cc1ccc(N)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID0025991,DTXSID,O=Nc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID8020838,DTXSID,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
-Reactivity,Tox21_MSTI,,DTXSID5026209,DTXSID,Oc1c(Cl)ccc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID2020971,DTXSID,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
-Reactivity,Tox21_MSTI,,DTXSID1025271,DTXSID,CCNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7021601,DTXSID,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID7027542,DTXSID,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID7026867,DTXSID,O=C(O)CCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5027770,DTXSID,C=CC(=O)NC(C)(C)CS(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID2020767,DTXSID,CC=Cc1ccc2c(c1)OCO2
-Reactivity,Tox21_MSTI,,DTXSID0020529,DTXSID,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9025035,DTXSID,CCN(CC)c1ccc2c(C)cc(=O)oc2c1
-Reactivity,Tox21_MSTI,,DTXSID3022370,DTXSID,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-Reactivity,Tox21_MSTI,,DTXSID3027530,DTXSID,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
-Reactivity,Tox21_MSTI,,DTXSID3026514,DTXSID,O=C1NC(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID9020451,DTXSID,S=C(NC1CCCCC1)NC1CCCCC1
-Reactivity,Tox21_MSTI,,DTXSID2020507,DTXSID,CN(C)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5024211,DTXSID,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID8020202,DTXSID,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
-Reactivity,Tox21_MSTI,,DTXSID9025536,DTXSID,S=c1[nH]c2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID9020792,DTXSID,O=c1ccc(=O)[nH][nH]1
-Reactivity,Tox21_MSTI,,DTXSID0020022,DTXSID,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3029364,DTXSID,COc1ccc(Nc2ccccc2)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID9026926,DTXSID,CCCCCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID9047174,DTXSID,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
-Reactivity,Tox21_MSTI,,DTXSID0024553,DTXSID,NC(=O)N=NC(N)=O
-Reactivity,Tox21_MSTI,,DTXSID5021097,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID6021666,DTXSID,CCCCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7024586,DTXSID,c1ccc2scnc2c1
-Reactivity,Tox21_MSTI,,DTXSID5020528,DTXSID,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7022411,DTXSID,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID0020286,DTXSID,Cc1ccc(N)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID3021986,DTXSID,CCCCOP(=O)(OCCCC)OCCCC
-Reactivity,Tox21_MSTI,,DTXSID9021348,DTXSID,NC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID3020207,DTXSID,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
-Reactivity,Tox21_MSTI,,DTXSID8027585,DTXSID,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1
-Reactivity,Tox21_MSTI,,DTXSID0027301,DTXSID,NC1CCCCC1N
-Reactivity,Tox21_MSTI,,DTXSID5027061,DTXSID,Oc1ccc2ccccc2c1
-Reactivity,Tox21_MSTI,,DTXSID7025003,DTXSID,Oc1cc(Cl)ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID4021131,DTXSID,c1ccc(Nc2ccc3ccccc3c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3030428,DTXSID,O=Cc1ccc(CO)o1
-Reactivity,Tox21_MSTI,,DTXSID6024911,DTXSID,CCCCC/C=C/C=C/C=O
-Reactivity,Tox21_MSTI,,DTXSID5026548,DTXSID,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID7024245,DTXSID,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID6021456,DTXSID,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID1020433,DTXSID,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID1020350,DTXSID,COc1ccc(C)cc1N
-Reactivity,Tox21_MSTI,,DTXSID7020427,DTXSID,Nc1cc(Cl)c(N)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID0021464,DTXSID,CN(C)C(=S)[S-].CN(C)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID0029761,DTXSID,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl
-Reactivity,Tox21_MSTI,,DTXSID9021716,DTXSID,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID3026645,DTXSID,Cc1ccc(C(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID1024174,DTXSID,CCCCSP(=O)(SCCCC)SCCCC
-Reactivity,Tox21_MSTI,,DTXSID6037728,DTXSID,O=C(c1ccccc1)c1ccc(O)c(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID2020212,DTXSID,Cc1ccc(O)c(C(C)(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID3021487,DTXSID,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID4020959,DTXSID,Cc1ccc([N+](=O)[O-])cc1N
-Reactivity,Tox21_MSTI,,DTXSID0025864,DTXSID,CCOc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID2021105,DTXSID,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID1024465,DTXSID,Nc1nc2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID5021415,DTXSID,CC(O)CN(CC(C)O)CC(C)O
-Reactivity,Tox21_MSTI,,DTXSID6020278,DTXSID,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID2027414,DTXSID,CC1(C)Cc2cccc(O)c2O1
-Reactivity,Tox21_MSTI,,DTXSID9027738,DTXSID,[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
-Reactivity,Tox21_MSTI,,DTXSID9024568,DTXSID,O=S(=O)(O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1025809,DTXSID,CCCCCCCC/C=C\CCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6027050,DTXSID,CN(C)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID3021853,DTXSID,OCCN1CCNCC1
-Reactivity,Tox21_MSTI,,DTXSID8021147,DTXSID,NNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9022817,DTXSID,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
-Reactivity,Tox21_MSTI,,DTXSID0021385,DTXSID,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID1025857,DTXSID,c1cnc2c(c1)ccc1cccnc12
-Reactivity,Tox21_MSTI,,DTXSID7021100,DTXSID,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID3024152,DTXSID,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
-Reactivity,Tox21_MSTI,,DTXSID9034997,DTXSID,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID6027218,DTXSID,CCc1cccc(CC)c1N
-Reactivity,Tox21_MSTI,,DTXSID5027512,DTXSID,CN(C)CCOCCN(C)C
-Reactivity,Tox21_MSTI,,DTXSID6025272,DTXSID,CCOC(=O)c1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID6020145,DTXSID,O=C1C=CC(=O)C=C1
-Reactivity,Tox21_MSTI,,DTXSID2025842,DTXSID,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
-Reactivity,Tox21_MSTI,,DTXSID7024291,DTXSID,CCOP(=S)(OCC)Oc1cnc2ccccc2n1
-Reactivity,Tox21_MSTI,,DTXSID5024055,DTXSID,COS(=O)(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID0021094,DTXSID,Nc1ccc(Oc2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5021386,DTXSID,Oc1c(Cl)cc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID3027085,DTXSID,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
-Reactivity,Tox21_MSTI,,DTXSID0030162,DTXSID,CC(=O)c1nccs1
-Reactivity,Tox21_MSTI,,DTXSID2025632,DTXSID,Cc1ccc(N)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID0020573,DTXSID,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
-Reactivity,Tox21_MSTI,,DTXSID7026156,DTXSID,Cc1ccc(N=C=O)cc1N=C=O
-Reactivity,Tox21_MSTI,,DTXSID5023902,DTXSID,c1ccc2cc3c(ccc4ccccc43)cc2c1
-Reactivity,Tox21_MSTI,,DTXSID3020918,DTXSID,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1
-Reactivity,Tox21_MSTI,,DTXSID2025892,DTXSID,c1ccc(Nc2cccc3ccccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID9020293,DTXSID,O=C(CCl)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2020921,DTXSID,Nc1ccc2ccccc2c1
-Reactivity,Tox21_MSTI,,DTXSID7020845,DTXSID,COS(C)(=O)=O
-Reactivity,Tox21_MSTI,,DTXSID1022394,DTXSID,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID0027721,DTXSID,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2025347,DTXSID,OCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID4021137,DTXSID,Nc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID7021815,DTXSID,Nc1ccc(Cl)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID6021793,DTXSID,Oc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID0025816,DTXSID,O=C(O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7025138,DTXSID,CN(C)c1ccc(N=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID7020421,DTXSID,Cl[C@H]1OCCO[C@@H]1Cl
-Reactivity,Tox21_MSTI,,DTXSID7021106,DTXSID,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID8021224,DTXSID,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6021872,DTXSID,Cc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7025895,DTXSID,Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5021590,DTXSID,CCCCCCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1020485,DTXSID,COc1cc(-c2ccc(N)c(OC)c2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID6021082,DTXSID,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1
-Reactivity,Tox21_MSTI,,DTXSID4021426,DTXSID,NC(N)=O
-Reactivity,Tox21_MSTI,,DTXSID8027240,DTXSID,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID0027773,DTXSID,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
-Reactivity,Tox21_MSTI,,DTXSID2025505,DTXSID,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0021597,DTXSID,CCCCCCC=O
-Reactivity,Tox21_MSTI,,DTXSID7021102,DTXSID,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7021603,DTXSID,CCCCCC/C=C/CCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7026314,DTXSID,[O-]n1ccccc1=S.[O-]n1ccccc1=S
-Reactivity,Tox21_MSTI,,DTXSID4026975,DTXSID,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5027803,DTXSID,CCN(CCN)c1cccc(C)c1
-Reactivity,Tox21_MSTI,,DTXSID6020511,DTXSID,Cc1cc(-c2ccc(N)c(C)c2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID9027653,DTXSID,C=C(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
-Reactivity,Tox21_MSTI,,DTXSID2021947,DTXSID,CCCCCCCCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID4024931,DTXSID,CCCCCNCCCCC
-Reactivity,Tox21_MSTI,,DTXSID4027072,DTXSID,[O-]c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3029572,DTXSID,CC1COc2ccccc2N1C(=O)C(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID6020432,DTXSID,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID0023878,DTXSID,c1ccc2cc3ccccc3cc2c1
-Reactivity,Tox21_MSTI,,DTXSID8024157,DTXSID,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0020606,DTXSID,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID7026520,DTXSID,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
-Reactivity,Tox21_MSTI,,DTXSID1021956,DTXSID,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID0024761,DTXSID,Nc1cccc(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID1021164,DTXSID,C1CNCCN1
-Reactivity,Tox21_MSTI,,DTXSID9024934,DTXSID,c1ccc(N=NNc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7026526,DTXSID,Cc1ccc(N)c(S(=O)(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID6020193,DTXSID,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
-Reactivity,Tox21_MSTI,,DTXSID5020811,DTXSID,[Hg+2]
-Reactivity,Tox21_MSTI,,DTXSID1020069,DTXSID,Cc1cc(N=Nc2ccccc2C)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID3021192,DTXSID,CC(CN1c2ccccc2Sc2ccccc21)N(C)C
-Reactivity,Tox21_MSTI,,DTXSID1044514,DTXSID,CCCCCCOC(=O)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID3023899,DTXSID,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3026564,DTXSID,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID4027288,DTXSID,CC=C(C)C=CC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID2020688,DTXSID,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
-Reactivity,Tox21_MSTI,,DTXSID5020738,DTXSID,O=C(O)Cc1c[nH]c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5021201,DTXSID,CCCOC(=O)c1cc(O)c(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9024699,DTXSID,CC(C)(C)OOC(=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5041306,DTXSID,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID4024729,DTXSID,COC(=O)Nc1nc2ccccc2[nH]1
-Reactivity,Tox21_MSTI,,DTXSID8027323,DTXSID,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID1020855,DTXSID,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID3020091,DTXSID,Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4021218,DTXSID,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID6020220,DTXSID,CC(C)(C)c1cc(O)ccc1O
-Reactivity,Tox21_MSTI,,DTXSID8044836,DTXSID,O=C(c1ccc(O)cc1)c1ccc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID9020958,DTXSID,Nc1ccc([N+](=O)[O-])cc1N
-Reactivity,Tox21_MSTI,,DTXSID7023938,DTXSID,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
-Reactivity,Tox21_MSTI,,DTXSID3020257,DTXSID,Oc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID7020710,DTXSID,c1ccc(NNc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7020841,DTXSID,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC
-Reactivity,Tox21_MSTI,,DTXSID9020114,DTXSID,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020268,DTXSID,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID2020426,DTXSID,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID5027356,DTXSID,C=C[Si](OCCOC)(OCCOC)OCCOC
-Reactivity,Tox21_MSTI,,DTXSID5020233,DTXSID,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID0025812,DTXSID,CCCCCc1cc(O)cc(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5021334,DTXSID,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8020545,DTXSID,NC(=S)NNC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID8021062,DTXSID,O=NN1CCCC1
-Reactivity,Tox21_MSTI,,DTXSID2020137,DTXSID,Nc1ccc(-c2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6020309,DTXSID,ClCc1cccnc1
-Reactivity,Tox21_MSTI,,DTXSID5020867,DTXSID,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID6025983,DTXSID,Oc1cccc(O)c1O
-Reactivity,Tox21_MSTI,,DTXSID2021311,DTXSID,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID3047974,DTXSID,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID6020066,DTXSID,Nc1ncc([N+](=O)[O-])s1
-Reactivity,Tox21_MSTI,,DTXSID4020743,DTXSID,IC(I)I
-Reactivity,Tox21_MSTI,,DTXSID4025668,DTXSID,COC(=O)c1ccc(C)cc1
-Reactivity,Tox21_MSTI,,DTXSID1030319,DTXSID,CCn1c2ccccc2c2cc(N)ccc21
-Reactivity,Tox21_MSTI,,DTXSID1024045,DTXSID,CCOS(=O)(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID6020143,DTXSID,O=C(O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4027498,DTXSID,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1
-Reactivity,Tox21_MSTI,,DTXSID2020894,DTXSID,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6025068,DTXSID,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID6021828,DTXSID,CC(=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6024046,DTXSID,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID9022522,DTXSID,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
-Reactivity,Tox21_MSTI,,DTXSID7024532,DTXSID,COc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7020970,DTXSID,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID0021254,DTXSID,C=CCc1ccc2c(c1)OCO2
-Reactivity,Tox21_MSTI,,DTXSID3023556,DTXSID,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID3025091,DTXSID,COc1cc(-c2ccc(N)c(OC)c2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID6026799,DTXSID,Clc1nc(Cl)nc(Cl)n1
-Reactivity,Tox21_MSTI,,DTXSID1025279,DTXSID,C=C(C#N)C(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID0029210,DTXSID,CCCC[Sn](Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID7021867,DTXSID,Nc1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID8020121,DTXSID,[N-]=[N+]=[N-]
-Reactivity,Tox21_MSTI,,DTXSID8026228,DTXSID,CCOP(=O)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID7025926,DTXSID,CC(=O)C=Cc1ccc2c(c1)OCO2
-Reactivity,Tox21_MSTI,,DTXSID0024501,DTXSID,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4030047,DTXSID,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br
-Reactivity,Tox21_MSTI,,DTXSID7025217,DTXSID,CCCCCCCCCC=CCC1CC(=O)OC1=O
-Reactivity,Tox21_MSTI,,DTXSID7020847,DTXSID,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID6020484,DTXSID,COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
-Reactivity,Tox21_MSTI,,DTXSID9022601,DTXSID,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0024559,DTXSID,Nc1ccc(N=Nc2ccccc2)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID2024616,DTXSID,[V+4].c1cc[cH-]c1.c1cc[cH-]c1
-Reactivity,Tox21_MSTI,,DTXSID4020327,DTXSID,[Cr+3]
-Reactivity,Tox21_MSTI,,DTXSID6024832,DTXSID,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
-Reactivity,Tox21_MSTI,,DTXSID0024840,DTXSID,[Co+2].c1cc[cH-]c1.c1cc[cH-]c1
-Reactivity,Tox21_MSTI,,DTXSID9020409,DTXSID,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
-Reactivity,Tox21_MSTI,,DTXSID0025600,DTXSID,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
-Reactivity,Tox21_MSTI,,DTXSID8025709,DTXSID,[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1
-Reactivity,Tox21_MSTI,,DTXSID8026563,DTXSID,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID9033896,DTXSID,ClP(Cl)(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID9023835,DTXSID,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
-Reactivity,Tox21_MSTI,,DTXSID0026040,DTXSID,CCCN(CCC)C(=O)CN
-Reactivity,Tox21_MSTI,,DTXSID3021354,DTXSID,[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
-Reactivity,Tox21_MSTI,,DTXSID6026535,DTXSID,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6026901,DTXSID,CCCCCCCCCCCCCCCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID8026981,DTXSID,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID2027462,DTXSID,CCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0027486,DTXSID,COP(=S)(Cl)OC
-Reactivity,Tox21_MSTI,,DTXSID3027586,DTXSID,C=C(C)C(=O)OCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID4027600,DTXSID,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID8029608,DTXSID,C=COCC(C)C
-Reactivity,Tox21_MSTI,,DTXSID8029739,DTXSID,F[B-](F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID4039235,DTXSID,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID7020138,DTXSID,Nc1ccc(-c2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020399,DTXSID,Nc1ccc(/N=N/c2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5020603,DTXSID,S=C([S-])NCCNC(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID0020862,DTXSID,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
-Reactivity,Tox21_MSTI,,DTXSID2020927,DTXSID,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2]
-Reactivity,Tox21_MSTI,,DTXSID7020928,DTXSID,[Ni+2]
-Reactivity,Tox21_MSTI,,DTXSID7021312,DTXSID,Nc1ccc(-c2ccc(N)c(N)c2)cc1N
-Reactivity,Tox21_MSTI,,DTXSID8021351,DTXSID,[Sn+2]
-Reactivity,Tox21_MSTI,,DTXSID0021462,DTXSID,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID3023550,DTXSID,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
-Reactivity,Tox21_MSTI,,DTXSID4025581,DTXSID,CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5023295,DTXSID,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8024448,DTXSID,C=CCSSCCC
-Reactivity,Tox21_MSTI,,DTXSID6049351,DTXSID,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#C[N-]C#N
-Reactivity,Tox21_MSTI,,DTXSID1049304,DTXSID,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID4049244,DTXSID,CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC
-Reactivity,Tox21_MSTI,,DTXSID1049352,DTXSID,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C
-Reactivity,Tox21_MSTI,,DTXSID8049254,DTXSID,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID8049250,DTXSID,CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID3049332,DTXSID,CCCCCCCCN1C=CN(C)C1
-Reactivity,Tox21_MSTI,,DTXSID1049229,DTXSID,CCCCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID4049248,DTXSID,CCCCCCCCCCCCCCn1cc[n+](C)c1
-Reactivity,Tox21_MSTI,,DTXSID3049338,DTXSID,CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID8049204,DTXSID,CCCC[n+]1ccccc1C
-Reactivity,Tox21_MSTI,,DTXSID2049345,DTXSID,CCCC[n+]1ccc(C)cc1
-Reactivity,Tox21_MSTI,,DTXSID3049205,DTXSID,CCCC[n+]1ccc(C)cc1
-Reactivity,Tox21_MSTI,,DTXSID0049238,DTXSID,CC[n+]1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9049291,DTXSID,CC[n+]1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2049391,DTXSID,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7049392,DTXSID,O=[N+]([O-])c1ccc(CBr)cc1
-Reactivity,Tox21_MSTI,,DTXSID2049395,DTXSID,BrCCCCCBr
-Reactivity,Tox21_MSTI,,DTXSID0048189,DTXSID,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID3025889,DTXSID,ONc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7021996,DTXSID,CCC(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8027169,DTXSID,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
-Reactivity,Tox21_MSTI,,DTXSID7027594,DTXSID,Cc1ccc(N=Nc2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID3029310,DTXSID,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2020345,DTXSID,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]
-Reactivity,Tox21_MSTI,,DTXSID4020535,DTXSID,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1
-Reactivity,Tox21_MSTI,,DTXSID9021059,DTXSID,O=NN1CCNCC1
-Reactivity,Tox21_MSTI,,DTXSID7021231,DTXSID,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C
-Reactivity,Tox21_MSTI,,DTXSID2021232,DTXSID,O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1
-Reactivity,Tox21_MSTI,,DTXSID6021246,DTXSID,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID8021270,DTXSID,[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
-Reactivity,Tox21_MSTI,,DTXSID0021418,DTXSID,NC(Cc1c[nH]c2ccccc12)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5049362,DTXSID,CCCCN1C=CN(C)C1
-Reactivity,Tox21_MSTI,,DTXSID9049401,DTXSID,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
-Reactivity,Tox21_MSTI,,DTXSID2049216,DTXSID,[Pt+2]
-Reactivity,Tox21_MSTI,,DTXSID6049220,DTXSID,S=c1nccc[nH]1
-Reactivity,Tox21_MSTI,,DTXSID0040208,DTXSID,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
-Reactivity,Tox21_MSTI,,DTXSID1049225,DTXSID,CCOC=C1N=C(c2ccccc2)OC1=O
-Reactivity,Tox21_MSTI,,DTXSID6049226,DTXSID,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID4049406,DTXSID,COC(=O)c1ccc(CBr)cc1
-Reactivity,Tox21_MSTI,,DTXSID9049409,DTXSID,O=c1c(O)c(O)c1=O
-Reactivity,Tox21_MSTI,,DTXSID2049268,DTXSID,O=C(CC(=O)C(F)(F)F)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6049278,DTXSID,O=[N+]([O-])c1ccc(F)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID9022027,DTXSID,Nc1ccc(F)cc1
-Reactivity,Tox21_MSTI,,DTXSID0048185,DTXSID,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
-Reactivity,Tox21_MSTI,,DTXSID3049413,DTXSID,O=C(C(=O)c1ccco1)c1ccco1
-Reactivity,Tox21_MSTI,,DTXSID3049415,DTXSID,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0049315,DTXSID,Nc1ccccc1Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9037038,DTXSID,N#CSc1ccc(N)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID6022393,DTXSID,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID8049337,DTXSID,CCOC(=O)CS
-Reactivity,Tox21_MSTI,,DTXSID3042215,DTXSID,CCCCCCCCC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID4049371,DTXSID,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID3038694,DTXSID,O=C1Nc2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID1049433,DTXSID,O=C1CCN(c2ccccc2)N1
-Reactivity,Tox21_MSTI,,DTXSID3021803,DTXSID,CC(=O)CC(=O)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3025590,DTXSID,CC1CCCC1
-Reactivity,Tox21_MSTI,,DTXSID9024855,DTXSID,COc1cc(N)ccc1C
-Reactivity,Tox21_MSTI,,DTXSID9025166,DTXSID,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12
-Reactivity,Tox21_MSTI,,DTXSID5024479,DTXSID,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
-Reactivity,Tox21_MSTI,,DTXSID7024615,DTXSID,[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1
-Reactivity,Tox21_MSTI,,DTXSID0024474,DTXSID,Nc1cc(Cl)cc(S(=O)(=O)O)c1O
-Reactivity,Tox21_MSTI,,DTXSID7026231,DTXSID,Oc1cccc2cc3cccc(O)c3c(O)c12
-Reactivity,Tox21_MSTI,,DTXSID3025093,DTXSID,COc1ccc(Nc2ccc(OC)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9049295,DTXSID,O=C/C=C/c1ccco1
-Reactivity,Tox21_MSTI,,DTXSID3024522,DTXSID,CCCCCON=O
-Reactivity,Tox21_MSTI,,DTXSID9025665,DTXSID,Cc1c[nH]c(=S)[nH]c1=O
-Reactivity,Tox21_MSTI,,DTXSID6025696,DTXSID,Nc1ccc(N)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4049327,DTXSID,O=C1c2ccccc2C(=O)c2cc(O)ccc21
-Reactivity,Tox21_MSTI,,DTXSID1026293,DTXSID,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID4049373,DTXSID,CC(C)(C)OC(=O)c1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID2049260,DTXSID,Nc1ccc2c3c(cccc13)-c1ccccc1-2
-Reactivity,Tox21_MSTI,,DTXSID7049261,DTXSID,Cc1cccc(O)c1N
-Reactivity,Tox21_MSTI,,DTXSID6049272,DTXSID,COS(=O)(=O)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID5049287,DTXSID,Clc1cc(Cl)nc(Cl)n1
-Reactivity,Tox21_MSTI,,DTXSID6049303,DTXSID,CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6049307,DTXSID,O=C1c2ccccc2-c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID6049309,DTXSID,CN(C)c1ccc(CCO)cc1
-Reactivity,Tox21_MSTI,,DTXSID8049416,DTXSID,O=c1cccccc1O
-Reactivity,Tox21_MSTI,,DTXSID5049316,DTXSID,O=[N+]([O-])c1ccc2[nH]ncc2c1
-Reactivity,Tox21_MSTI,,DTXSID8049418,DTXSID,CCCCON=O
-Reactivity,Tox21_MSTI,,DTXSID0022060,DTXSID,O=Cc1ccccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5022061,DTXSID,O=Cc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID4022816,DTXSID,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID8049331,DTXSID,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID7049340,DTXSID,Cc1cccc2c1cc1ccc3cccc4ccc2c1c34
-Reactivity,Tox21_MSTI,,DTXSID2049424,DTXSID,C1CCC2=NCCCN2CC1
-Reactivity,Tox21_MSTI,,DTXSID7049425,DTXSID,N#CC(C#N)=C(C#N)C#N
-Reactivity,Tox21_MSTI,,DTXSID2049426,DTXSID,O=C(CBr)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2049428,DTXSID,O=c1[nH][nH]c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID7049429,DTXSID,O=C1C(=O)c2cccc3cccc1c23
-Reactivity,Tox21_MSTI,,DTXSID6049430,DTXSID,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID1049431,DTXSID,O=C1c2ccccc2Cc2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID8049383,DTXSID,O=Cc1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID7043829,DTXSID,COc1ccc(N)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID6049224,DTXSID,Brc1c2ccccc2cc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID1049306,DTXSID,Clc1nnc(Cl)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID0049230,DTXSID,Clc1ccc2cc3ccccc3cc2c1
-Reactivity,Tox21_MSTI,,DTXSID8049202,DTXSID,O=Cc1c2ccccc2c(Cl)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID7049213,DTXSID,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21
-Reactivity,Tox21_MSTI,,DTXSID3022160,DTXSID,Oc1ccc(N=Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4049402,DTXSID,[Zr+4]
-Reactivity,Tox21_MSTI,,DTXSID7025425,DTXSID,[NH3+]O
-Reactivity,Tox21_MSTI,,DTXSID1049223,DTXSID,Nc1ccc2c(c1)Cc1ccccc1-2
-Reactivity,Tox21_MSTI,,DTXSID7049211,DTXSID,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7049344,DTXSID,O=C(Cl)c1ccc(F)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID6032192,DTXSID,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
-Reactivity,Tox21_MSTI,,DTXSID5020283,DTXSID,Nc1ccc(Cl)cc1N
-Reactivity,Tox21_MSTI,,DTXSID5020730,DTXSID,Oc1cccc2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID5024687,DTXSID,CC(C)(C)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5025231,DTXSID,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
-Reactivity,Tox21_MSTI,,DTXSID7026029,DTXSID,CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1
-Reactivity,Tox21_MSTI,,DTXSID9021689,DTXSID,CCCCCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID7040788,DTXSID,COc1ccc(O)c(C(C)(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID5032361,DTXSID,N#CC(Br)(Br)C(N)=O
-Reactivity,Tox21_MSTI,,DTXSID3042390,DTXSID,[O-]n1ccccc1=S
-Reactivity,Tox21_MSTI,,DTXSID7023645,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID8023632,DTXSID,O=C(O)[C@H](O)[C@@H](O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3035341,DTXSID,CC1(C)C(=O)N(Br)C(=O)N1Br
-Reactivity,Tox21_MSTI,,DTXSID0047246,DTXSID,CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID0047248,DTXSID,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2
-Reactivity,Tox21_MSTI,,DTXSID9047251,DTXSID,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9047257,DTXSID,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5047320,DTXSID,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3
-Reactivity,Tox21_MSTI,,DTXSID6047311,DTXSID,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
-Reactivity,Tox21_MSTI,,DTXSID1047310,DTXSID,Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6047315,DTXSID,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0047327,DTXSID,CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
-Reactivity,Tox21_MSTI,,DTXSID4047339,DTXSID,CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1
-Reactivity,Tox21_MSTI,,DTXSID8047341,DTXSID,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
-Reactivity,Tox21_MSTI,,DTXSID3047342,DTXSID,COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID3047346,DTXSID,N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1
-Reactivity,Tox21_MSTI,,DTXSID8047347,DTXSID,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12
-Reactivity,Tox21_MSTI,,DTXSID3047348,DTXSID,O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID2047351,DTXSID,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1
-Reactivity,Tox21_MSTI,,DTXSID2047353,DTXSID,CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1
-Reactivity,Tox21_MSTI,,DTXSID2047355,DTXSID,NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21
-Reactivity,Tox21_MSTI,,DTXSID2047357,DTXSID,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID1047360,DTXSID,CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2
-Reactivity,Tox21_MSTI,,DTXSID1047362,DTXSID,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N
-Reactivity,Tox21_MSTI,,DTXSID1047368,DTXSID,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O
-Reactivity,Tox21_MSTI,,DTXSID0047371,DTXSID,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1
-Reactivity,Tox21_MSTI,,DTXSID0047375,DTXSID,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21
-Reactivity,Tox21_MSTI,,DTXSID0047379,DTXSID,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21
-Reactivity,Tox21_MSTI,,DTXSID4047387,DTXSID,CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID4047389,DTXSID,CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8047391,DTXSID,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21
-Reactivity,Tox21_MSTI,,DTXSID4047337,DTXSID,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
-Reactivity,Tox21_MSTI,,DTXSID7029879,DTXSID,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID4040713,DTXSID,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID1022053,DTXSID,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
-Reactivity,Tox21_MSTI,,DTXSID6025692,DTXSID,C=CC(=C)CCC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID4042206,DTXSID,CCCCCCCCCCCCN1CCCC1=O
-Reactivity,Tox21_MSTI,,DTXSID4042416,DTXSID,CCCCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1032646,DTXSID,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID8031863,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID0042400,DTXSID,CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8041248,DTXSID,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
-Reactivity,Tox21_MSTI,,DTXSID6027397,DTXSID,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
-Reactivity,Tox21_MSTI,,DTXSID4024436,DTXSID,COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12
-Reactivity,Tox21_MSTI,,DTXSID3031862,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID7037185,DTXSID,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
-Reactivity,Tox21_MSTI,,DTXSID3037709,DTXSID,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID7022174,DTXSID,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8047262,DTXSID,Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
-Reactivity,Tox21_MSTI,,DTXSID3047265,DTXSID,O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID8047266,DTXSID,O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
-Reactivity,Tox21_MSTI,,DTXSID3047267,DTXSID,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
-Reactivity,Tox21_MSTI,,DTXSID8047268,DTXSID,COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
-Reactivity,Tox21_MSTI,,DTXSID2047270,DTXSID,O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1
-Reactivity,Tox21_MSTI,,DTXSID7047271,DTXSID,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C
-Reactivity,Tox21_MSTI,,DTXSID7047277,DTXSID,CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
-Reactivity,Tox21_MSTI,,DTXSID7047279,DTXSID,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
-Reactivity,Tox21_MSTI,,DTXSID6047284,DTXSID,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
-Reactivity,Tox21_MSTI,,DTXSID1047287,DTXSID,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
-Reactivity,Tox21_MSTI,,DTXSID6047288,DTXSID,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
-Reactivity,Tox21_MSTI,,DTXSID1047289,DTXSID,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
-Reactivity,Tox21_MSTI,,DTXSID5047291,DTXSID,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2
-Reactivity,Tox21_MSTI,,DTXSID0047292,DTXSID,NCC1(Cc2noc(=O)[nH]2)CCCCC1
-Reactivity,Tox21_MSTI,,DTXSID2047301,DTXSID,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
-Reactivity,Tox21_MSTI,,DTXSID7047304,DTXSID,NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21
-Reactivity,Tox21_MSTI,,DTXSID2047305,DTXSID,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N
-Reactivity,Tox21_MSTI,,DTXSID7047306,DTXSID,Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2
-Reactivity,Tox21_MSTI,,DTXSID2047307,DTXSID,Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID2047309,DTXSID,Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8047349,DTXSID,CN1CCN(Cc2cc(-c3ccc4nc(O)oc4c3)co2)[C@@H](c2ccc(F)cc2)C1
-Reactivity,Tox21_MSTI,,DTXSID4047381,DTXSID,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br
-Reactivity,Tox21_MSTI,,DTXSID5032523,DTXSID,O=c1[nH]sc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4022991,DTXSID,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
-Reactivity,Tox21_MSTI,,DTXSID2020189,DTXSID,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID7024827,DTXSID,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
-Reactivity,Tox21_MSTI,,DTXSID0047535,DTXSID,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID8037706,DTXSID,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID8037708,DTXSID,O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID9032537,DTXSID,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID8047553,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID3031860,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID1037303,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID1038298,DTXSID,Oc1ccc2ccc3cccc4ccc1c2c34
-Reactivity,Tox21_MSTI,,DTXSID9047592,DTXSID,Oc1cc2ccccc2c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID7041097,DTXSID,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
-Reactivity,Tox21_MSTI,,DTXSID3022588,DTXSID,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
-Reactivity,Tox21_MSTI,,DTXSID9047540,DTXSID,Oc1ccc2c(c1)-c1ccccc1C2
-Reactivity,Tox21_MSTI,,DTXSID4044161,DTXSID,Cl[Sb](Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID0032572,DTXSID,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID2020058,DTXSID,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1
-Reactivity,Tox21_MSTI,,DTXSID4041361,DTXSID,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID0041274,DTXSID,O=C1C=CC(=O)N1c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0041357,DTXSID,CCCCC/C=C\C=C\C(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID0025789,DTXSID,O=[N+]([O-])C=Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4023412,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)C12
-Reactivity,Tox21_MSTI,,DTXSID8031865,DTXSID,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID7041336,DTXSID,[O-]c1cc(Cl)c(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2044503,DTXSID,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O
-Reactivity,Tox21_MSTI,,DTXSID7041883,DTXSID,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
-Reactivity,Tox21_MSTI,,DTXSID3044332,DTXSID,C[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5041275,DTXSID,CCCCCCCCCCCC(=O)OCC(O)CO
-Reactivity,Tox21_MSTI,,DTXSID4034528,DTXSID,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12
-Reactivity,Tox21_MSTI,,DTXSID4032405,DTXSID,CNC(=O)Oc1cccc(N=CN(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID2041250,DTXSID,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID6032562,DTXSID,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
-Reactivity,Tox21_MSTI,,DTXSID9034492,DTXSID,Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID8032548,DTXSID,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5041516,DTXSID,CCc1occc(=O)c1O
-Reactivity,Tox21_MSTI,,DTXSID1039719,DTXSID,O=[N+]([O-])[O-].O=[N+]([O-])[O-]
-Reactivity,Tox21_MSTI,,DTXSID0047086,DTXSID,CCCCCC/C=C/C=O
-Reactivity,Tox21_MSTI,,DTXSID9020794,DTXSID,S=C([S-])NCCNC(=S)[S-].[Mn+2]
-Reactivity,Tox21_MSTI,,DTXSID5041514,DTXSID,CCCCC/C=C\CCC=O
-Reactivity,Tox21_MSTI,,DTXSID1035288,DTXSID,C/C=C/C=C/CCCCCCCO
-Reactivity,Tox21_MSTI,,DTXSID1041508,DTXSID,Cc1cc(Cl)ccc1N
-Reactivity,Tox21_MSTI,,DTXSID2032500,DTXSID,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
-Reactivity,Tox21_MSTI,,DTXSID7041467,DTXSID,O=C(O)c1snc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID5032525,DTXSID,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C
-Reactivity,Tox21_MSTI,,DTXSID2032550,DTXSID,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID5034270,DTXSID,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID4032613,DTXSID,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID9041289,DTXSID,CCCCCCCCCCCCCC[N+](C)(C)C
-Reactivity,Tox21_MSTI,,DTXSID7034545,DTXSID,COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
-Reactivity,Tox21_MSTI,,DTXSID2044763,DTXSID,CCOC(=O)c1ccc(N(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID5029136,DTXSID,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5034723,DTXSID,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1
-Reactivity,Tox21_MSTI,,DTXSID5042243,DTXSID,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3034402,DTXSID,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
-Reactivity,Tox21_MSTI,,DTXSID1041681,DTXSID,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID0041197,DTXSID,CCCCCC/C=C\CCCCCCCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7032553,DTXSID,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1044774,DTXSID,O=C1CCCCCCCCCCCC(=O)OCCO1
-Reactivity,Tox21_MSTI,,DTXSID0020072,DTXSID,Nc1ccc(-c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4041234,DTXSID,N#CCCCC(C#N)CCC#N
-Reactivity,Tox21_MSTI,,DTXSID8034956,DTXSID,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID9032375,DTXSID,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8034665,DTXSID,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
-Reactivity,Tox21_MSTI,,DTXSID9026841,DTXSID,CCCCCCOC(=O)CCCCC(=O)OCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID3034664,DTXSID,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID0037734,DTXSID,CCCCCCCCCCCCCCC(Br)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID0042379,DTXSID,CO[Si](C)(C)OC
-Reactivity,Tox21_MSTI,,DTXSID2026739,DTXSID,O=C(Cl)OCCOCCOC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID0034223,DTXSID,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID2039336,DTXSID,C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID9024304,DTXSID,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID6035784,DTXSID,CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C
-Reactivity,Tox21_MSTI,,DTXSID5032600,DTXSID,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1
-Reactivity,Tox21_MSTI,,DTXSID8032386,DTXSID,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8027797,DTXSID,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID7034252,DTXSID,CCC(=NOC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID4032372,DTXSID,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
-Reactivity,Tox21_MSTI,,DTXSID1044770,DTXSID,COc1ccc(COC(C)=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID3032337,DTXSID,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9041441,DTXSID,Cc1ccccc1OCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6040115,DTXSID,Sc1nnc(S)s1
-Reactivity,Tox21_MSTI,,DTXSID7032551,DTXSID,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID9020089,DTXSID,Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
-Reactivity,Tox21_MSTI,,DTXSID8040222,DTXSID,COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1
-Reactivity,Tox21_MSTI,,DTXSID0034855,DTXSID,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6021907,DTXSID,N#CCC#N
-Reactivity,Tox21_MSTI,,DTXSID0047406,DTXSID,C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID4041600,DTXSID,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7032393,DTXSID,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9035175,DTXSID,c1coc(CNc2[nH]cnc3ncnc2-3)c1
-Reactivity,Tox21_MSTI,,DTXSID8042052,DTXSID,C1=Cc2ccccc2C1
-Reactivity,Tox21_MSTI,,DTXSID3040776,DTXSID,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
-Reactivity,Tox21_MSTI,,DTXSID5044863,DTXSID,CCOC(=O)CC(C(C)=O)C(C)=O
-Reactivity,Tox21_MSTI,,DTXSID6042365,DTXSID,CCOc1ccc2c(c1)C(C)CC(C)(C)N2
-Reactivity,Tox21_MSTI,,DTXSID9027281,DTXSID,O=C(O)c1cc2ccccc2nc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5044865,DTXSID,CCCCCCCCCCCCCCN(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID1027978,DTXSID,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID5042459,DTXSID,CCCCCCCCCCCCCC[n+]1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8044915,DTXSID,CC1COc2ccccc2N1
-Reactivity,Tox21_MSTI,,DTXSID8040698,DTXSID,CC(C)COP(=O)(OCC(C)C)OCC(C)C
-Reactivity,Tox21_MSTI,,DTXSID1020697,DTXSID,CCCCCCOc1cc(C)c(O)c(C)c1C
-Reactivity,Tox21_MSTI,,DTXSID2032639,DTXSID,CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0041983,DTXSID,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8042509,DTXSID,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O
-Reactivity,Tox21_MSTI,,DTXSID5044948,DTXSID,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5044940,DTXSID,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21
-Reactivity,Tox21_MSTI,,DTXSID0044995,DTXSID,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21
-Reactivity,Tox21_MSTI,,DTXSID1044853,DTXSID,S=c1[n-]c(=S)[n-]c(=S)[n-]1
-Reactivity,Tox21_MSTI,,DTXSID0044999,DTXSID,CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID1044938,DTXSID,C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID2044896,DTXSID,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID7034672,DTXSID,II
-Reactivity,Tox21_MSTI,,DTXSID6041761,DTXSID,CCCCCCCCCCCCCCCC[n+]1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7021784,DTXSID,O=C(Nc1ccccc1)c1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID6044802,DTXSID,CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC
-Reactivity,Tox21_MSTI,,DTXSID7032630,DTXSID,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1
-Reactivity,Tox21_MSTI,,DTXSID6042490,DTXSID,CCO[Si](C)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID3042051,DTXSID,Cc1ccccc1NC(=N)NC(=N)N
-Reactivity,Tox21_MSTI,,DTXSID5042299,DTXSID,CC(C)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID8027084,DTXSID,CC(C)OC(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID8022161,DTXSID,N#Cc1cc(I)c(O)c(I)c1
-Reactivity,Tox21_MSTI,,DTXSID8034792,DTXSID,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
-Reactivity,Tox21_MSTI,,DTXSID9032614,DTXSID,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1042154,DTXSID,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID8044913,DTXSID,CCCCCCCCCCCC(=O)NCCCN(C)C
-Reactivity,Tox21_MSTI,,DTXSID7042011,DTXSID,CCCCCCCCCCCC(=O)N(C)CC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7037553,DTXSID,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID7041910,DTXSID,CCOP(=O)(Sc1ccccc1)Sc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1042281,DTXSID,O=C(O)C(=O)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID3042053,DTXSID,O=C(O)C(=O)Cc1c[nH]c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4025824,DTXSID,[Pd+2]
-Reactivity,Tox21_MSTI,,DTXSID2042199,DTXSID,O=C1CCC(=O)N1Cl
-Reactivity,Tox21_MSTI,,DTXSID2040787,DTXSID,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7041962,DTXSID,CCO[Si](CC)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID4042094,DTXSID,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
-Reactivity,Tox21_MSTI,,DTXSID0042242,DTXSID,CCc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID2042276,DTXSID,CCOc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID0042248,DTXSID,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2041545,DTXSID,O=c1[nH]c2ccc(Cl)cc2o1
-Reactivity,Tox21_MSTI,,DTXSID1035783,DTXSID,COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C
-Reactivity,Tox21_MSTI,,DTXSID3044966,DTXSID,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7022172,DTXSID,CNC(=O)Oc1ccc(N(C)C)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID3044704,DTXSID,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)c3ccccc3OS2(=O)=O)cc(Br)c([O-])c1Br
-Reactivity,Tox21_MSTI,,DTXSID8041951,DTXSID,CCOC(=O)C(Br)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0044658,DTXSID,N=C1NC(=N)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID2038813,DTXSID,NNC(=O)c1cccc(C(=O)NN)c1
-Reactivity,Tox21_MSTI,,DTXSID4041367,DTXSID,N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3044544,DTXSID,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
-Reactivity,Tox21_MSTI,,DTXSID1044697,DTXSID,C#CC(O)C(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID3027588,DTXSID,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
-Reactivity,Tox21_MSTI,,DTXSID4044535,DTXSID,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21
-Reactivity,Tox21_MSTI,,DTXSID5041728,DTXSID,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9044744,DTXSID,CCc1nc(C)c[nH]1
-Reactivity,Tox21_MSTI,,DTXSID2044684,DTXSID,O=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID0027771,DTXSID,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4044587,DTXSID,CCN(CCC#N)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5044732,DTXSID,O=P(Cl)(Cl)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1026035,DTXSID,[S-]c1nc2ccccc2s1
-Reactivity,Tox21_MSTI,,DTXSID6044563,DTXSID,O=[PH]1Oc2ccccc2-c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID0042454,DTXSID,CCCCCCCCCCCCCC(=O)OCC(O)CO
-Reactivity,Tox21_MSTI,,DTXSID5021962,DTXSID,OCCN(CCO)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9044663,DTXSID,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12
-Reactivity,Tox21_MSTI,,DTXSID4021214,DTXSID,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
-Reactivity,Tox21_MSTI,,DTXSID4042090,DTXSID,CCCCCCCCCCCCN(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID1021372,DTXSID,Nc1ccc(Oc2ccc(N)c(N)c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6041422,DTXSID,Cc1cc(=O)oc2cc(N(C)C)ccc12
-Reactivity,Tox21_MSTI,,DTXSID5038888,DTXSID,CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID5041726,DTXSID,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID2044686,DTXSID,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N
-Reactivity,Tox21_MSTI,,DTXSID2037714,DTXSID,CCCCCCCc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID9040269,DTXSID,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID3041619,DTXSID,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
-Reactivity,Tox21_MSTI,,DTXSID3041794,DTXSID,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID6041977,DTXSID,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID2032348,DTXSID,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID2044559,DTXSID,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID4034601,DTXSID,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
-Reactivity,Tox21_MSTI,,DTXSID7034250,DTXSID,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID4041995,DTXSID,c1coc(-c2nc3ccccc3[nH]2)c1
-Reactivity,Tox21_MSTI,,DTXSID0044731,DTXSID,O=C1NC(=O)c2cccc3cccc1c23
-Reactivity,Tox21_MSTI,,DTXSID3044750,DTXSID,COc1ccc(N)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID8042426,DTXSID,O=C(O)CC(C(=O)O)S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8022084,DTXSID,CCOc1ccc(N)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID7044849,DTXSID,Nc1nc(=S)[nH][nH]1
-Reactivity,Tox21_MSTI,,DTXSID2044846,DTXSID,O=Cc1ccc(Cl)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID9044790,DTXSID,Cc1cccc(Nc2ccccc2)c1
-Reactivity,Tox21_MSTI,,DTXSID1040320,DTXSID,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3040720,DTXSID,Nc1cc(Cl)c(O)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID9044877,DTXSID,CCC(=O)Nc1cccc(N)c1
-Reactivity,Tox21_MSTI,,DTXSID2041709,DTXSID,Cc1cc(S(=O)(=O)[O-])ccc1N=Nc1c(O)ccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID0037730,DTXSID,O=C(O)c1cc(O)c2ccccc2c1O
-Reactivity,Tox21_MSTI,,DTXSID5044788,DTXSID,O=S(=O)(O)c1ccc2ccccc2c1
-Reactivity,Tox21_MSTI,,DTXSID6044933,DTXSID,O=C=NCC1CCCC(CN=C=O)C1
-Reactivity,Tox21_MSTI,,DTXSID8044961,DTXSID,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C
-Reactivity,Tox21_MSTI,,DTXSID7044893,DTXSID,CCCCCCCCC(CCCCCC)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6044854,DTXSID,C=COCCCCO
-Reactivity,Tox21_MSTI,,DTXSID3020671,DTXSID,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID2044927,DTXSID,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID8042264,DTXSID,C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
-Reactivity,Tox21_MSTI,,DTXSID3044883,DTXSID,CCCCS(=O)(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID5044994,DTXSID,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID3044914,DTXSID,O=C(O)c1cc(Cl)cc(Cl)c1O
-Reactivity,Tox21_MSTI,,DTXSID0044785,DTXSID,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID0040707,DTXSID,CCCCCc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID5044786,DTXSID,CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C
-Reactivity,Tox21_MSTI,,DTXSID2045076,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID7041887,DTXSID,C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
-Reactivity,Tox21_MSTI,,DTXSID9040718,DTXSID,COc1cc(Cl)c(OC)cc1N
-Reactivity,Tox21_MSTI,,DTXSID3021801,DTXSID,CCN(CCO)c1cccc(C)c1
-Reactivity,Tox21_MSTI,,DTXSID4021189,DTXSID,CNNCc1ccc(C(=O)NC(C)C)cc1
-Reactivity,Tox21_MSTI,,DTXSID2021367,DTXSID,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3020704,DTXSID,NNc1nc(-c2ccc(N)cc2)cs1
-Reactivity,Tox21_MSTI,,DTXSID4021559,DTXSID,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID1032648,DTXSID,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID0023377,DTXSID,CN1Cc2c(N)cccc2C(c2ccccc2)C1
-Reactivity,Tox21_MSTI,,DTXSID0042086,DTXSID,CCCCCCCCCCCCN1CCCCCC1=O
-Reactivity,Tox21_MSTI,,DTXSID3020706,DTXSID,NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
-Reactivity,Tox21_MSTI,,DTXSID1044932,DTXSID,CC(C)c1ccc(S(=O)(=O)O)cc1
-Reactivity,Tox21_MSTI,,DTXSID5044992,DTXSID,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
-Reactivity,Tox21_MSTI,,DTXSID5044817,DTXSID,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
-Reactivity,Tox21_MSTI,,DTXSID6044856,DTXSID,CCOC(=O)NCCC[Si](OCC)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID6044800,DTXSID,CCCCN(CCCC)C(=S)[S-]
-Reactivity,Tox21_MSTI,,DTXSID9044794,DTXSID,CC1(CO)CN(c2ccccc2)NC1=O
-Reactivity,Tox21_MSTI,,DTXSID0044787,DTXSID,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
-Reactivity,Tox21_MSTI,,DTXSID3044881,DTXSID,COC(=O)NCCC[Si](OC)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID5020815,DTXSID,CC1CN1P(=O)(N1CC1C)N1CC1C
-Reactivity,Tox21_MSTI,,DTXSID4028040,DTXSID,CCC(CC)Nc1ccc(C)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID8044963,DTXSID,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID4047092,DTXSID,CC/C=C\CC1=C(C)CCC1=O
-Reactivity,Tox21_MSTI,,DTXSID1047104,DTXSID,CC/C=C\CC/C=C/C=O
-Reactivity,Tox21_MSTI,,DTXSID8041117,DTXSID,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
-Reactivity,Tox21_MSTI,,DTXSID0034518,DTXSID,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1
-Reactivity,Tox21_MSTI,,DTXSID8042399,DTXSID,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1
-Reactivity,Tox21_MSTI,,DTXSID6021822,DTXSID,CC(C)N(CCO)C(C)C
-Reactivity,Tox21_MSTI,,DTXSID8020337,DTXSID,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5020948,DTXSID,O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1
-Reactivity,Tox21_MSTI,,DTXSID7044718,DTXSID,COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1
-Reactivity,Tox21_MSTI,,DTXSID1021081,DTXSID,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID3025209,DTXSID,O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
-Reactivity,Tox21_MSTI,,DTXSID5020368,DTXSID,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID7042140,DTXSID,Cc1cccc(NC(=S)N(C)C)c1
-Reactivity,Tox21_MSTI,,DTXSID3044542,DTXSID,CC(C)=CCCC(C)=CC=NO
-Reactivity,Tox21_MSTI,,DTXSID2044713,DTXSID,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccccc1C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID9042203,DTXSID,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9032535,DTXSID,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID0041850,DTXSID,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID3034531,DTXSID,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC
-Reactivity,Tox21_MSTI,,DTXSID5037527,DTXSID,CCOc1ccc(NC(=O)OC(C)C)cc1OCC
-Reactivity,Tox21_MSTI,,DTXSID9032406,DTXSID,CCOP(=O)([O-])C(N)=O
-Reactivity,Tox21_MSTI,,DTXSID5044520,DTXSID,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1
-Reactivity,Tox21_MSTI,,DTXSID3041611,DTXSID,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
-Reactivity,Tox21_MSTI,,DTXSID0041646,DTXSID,CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID1040740,DTXSID,Cn1sccc1=O
-Reactivity,Tox21_MSTI,,DTXSID9044582,DTXSID,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
-Reactivity,Tox21_MSTI,,DTXSID4034576,DTXSID,O=C(CBr)c1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID8023216,DTXSID,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID5023378,DTXSID,NC[C@H](O)c1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID2034968,DTXSID,NC(=S)NC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID2041200,DTXSID,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID3024944,DTXSID,N#CCCC(Br)(C#N)CBr
-Reactivity,Tox21_MSTI,,DTXSID4041656,DTXSID,O=C(O)c1cc(Br)c(O)c(Br)c1
-Reactivity,Tox21_MSTI,,DTXSID2044715,DTXSID,CC1(C)Cc2cccc(N)c2O1
-Reactivity,Tox21_MSTI,,DTXSID4044668,DTXSID,CC1=Nc2ccc3ccccc3c2C1(C)C
-Reactivity,Tox21_MSTI,,DTXSID8044751,DTXSID,Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6042157,DTXSID,CON(C)C(=O)Nc1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID7026499,DTXSID,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5037739,DTXSID,Oc1ccc(Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6038877,DTXSID,COc1ccccc1NC(=O)c1cc2ccccc2cc1O
-Reactivity,Tox21_MSTI,,DTXSID8040723,DTXSID,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID0027981,DTXSID,CC(C)(C)c1n[nH]c(=S)n(N)c1=O
-Reactivity,Tox21_MSTI,,DTXSID9040714,DTXSID,Cc1cc(C)c(N)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID5044738,DTXSID,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID5037571,DTXSID,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID6035285,DTXSID,C/C=C\C/C=C/CCCCCCCCOC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID5040708,DTXSID,CCCCCCc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID3032389,DTXSID,CC(C)=CCCC(C)=CCCC(C)=CCO
-Reactivity,Tox21_MSTI,,DTXSID8044464,DTXSID,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
-Reactivity,Tox21_MSTI,,DTXSID8044412,DTXSID,CC1CN(c2ccccc2)NC1=O
-Reactivity,Tox21_MSTI,,DTXSID5041439,DTXSID,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID2044395,DTXSID,CCCCCCCCCCCCBr
-Reactivity,Tox21_MSTI,,DTXSID1044437,DTXSID,Nc1cc(N)cc(C(=O)O)c1
-Reactivity,Tox21_MSTI,,DTXSID4044452,DTXSID,BrCCCCCCBr
-Reactivity,Tox21_MSTI,,DTXSID5044445,DTXSID,BrCc1ccc(Br)cc1
-Reactivity,Tox21_MSTI,,DTXSID8044381,DTXSID,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7040990,DTXSID,N#CC(C#N)=NNc1cccc(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID9044370,DTXSID,CCCCNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5021330,DTXSID,OC[P+](CO)(CO)CO
-Reactivity,Tox21_MSTI,,DTXSID7044473,DTXSID,O=S(=O)(O)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID4040767,DTXSID,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
-Reactivity,Tox21_MSTI,,DTXSID3044465,DTXSID,Nc1ccc(S(=O)(=O)O)c(N)c1
-Reactivity,Tox21_MSTI,,DTXSID6041682,DTXSID,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3020673,DTXSID,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID0038881,DTXSID,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1
-Reactivity,Tox21_MSTI,,DTXSID4040343,DTXSID,O=C(CBr)OCc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID4042418,DTXSID,CCCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7044398,DTXSID,C(=CC=Nc1ccccc1)C=CNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7031531,DTXSID,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9044459,DTXSID,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
-Reactivity,Tox21_MSTI,,DTXSID3041661,DTXSID,N#Cc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID3021938,DTXSID,CCCCCCCCBr
-Reactivity,Tox21_MSTI,,DTXSID4044379,DTXSID,[Au+3]
-Reactivity,Tox21_MSTI,,DTXSID8044414,DTXSID,Nc1cc(C(=O)O)ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2044420,DTXSID,O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID5022279,DTXSID,CC(C)c1cccc(C(C)C)c1N
-Reactivity,Tox21_MSTI,,DTXSID3026065,DTXSID,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID3044463,DTXSID,C=C[Si](OCC)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID2036827,DTXSID,Nc1ccc(-c2ccc(N)c(N)c2)cc1N
-Reactivity,Tox21_MSTI,,DTXSID5022437,DTXSID,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID7044390,DTXSID,CNC(=S)NN
-Reactivity,Tox21_MSTI,,DTXSID4038847,DTXSID,CCO[Si](CCCN=C=O)(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID7044429,DTXSID,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID2044397,DTXSID,O=S(=O)(O)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID8022082,DTXSID,CC(=O)Nc1ccccc1O
-Reactivity,Tox21_MSTI,,DTXSID4042252,DTXSID,CN(C)c1ccc(SC#N)cc1
-Reactivity,Tox21_MSTI,,DTXSID6040404,DTXSID,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
-Reactivity,Tox21_MSTI,,DTXSID1044487,DTXSID,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID9041366,DTXSID,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID5020239,DTXSID,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
-Reactivity,Tox21_MSTI,,DTXSID7041178,DTXSID,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O
-Reactivity,Tox21_MSTI,,DTXSID1044568,DTXSID,O=C1CCCCCCCCCCC(=O)OCCO1
-Reactivity,Tox21_MSTI,,DTXSID4041783,DTXSID,NC(=S)c1c(Cl)cccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID8044709,DTXSID,COc1ccc(OC)c(NC(=O)CC(C)=O)c1
-Reactivity,Tox21_MSTI,,DTXSID5041273,DTXSID,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1
-Reactivity,Tox21_MSTI,,DTXSID9040265,DTXSID,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID4040268,DTXSID,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
-Reactivity,Tox21_MSTI,,DTXSID9044538,DTXSID,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID9044532,DTXSID,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
-Reactivity,Tox21_MSTI,,DTXSID6044519,DTXSID,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
-Reactivity,Tox21_MSTI,,DTXSID7044714,DTXSID,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID1021405,DTXSID,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1042360,DTXSID,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID4021002,DTXSID,CN(N=O)c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID1037515,DTXSID,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID6041719,DTXSID,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID0044523,DTXSID,Cc1ccc(N)cc1S(=O)(=O)O
-Reactivity,Tox21_MSTI,,DTXSID7020631,DTXSID,Nc1ccc(-c2ccc(F)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6032437,DTXSID,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID1047102,DTXSID,CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
-Reactivity,Tox21_MSTI,,DTXSID3047053,DTXSID,CC1=CC[C@H](C(C)C)C=C1
-Reactivity,Tox21_MSTI,,DTXSID5047035,DTXSID,CCCCCCC/C=C/C=O
-Reactivity,Tox21_MSTI,,DTXSID0047038,DTXSID,CCc1ccc(O)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID1044227,DTXSID,CCCN[C@H]1CCc2nc(N)sc2C1
-Reactivity,Tox21_MSTI,,DTXSID2032421,DTXSID,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID1042499,DTXSID,Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9047099,DTXSID,CCCCCCC1CCCC(=O)O1
-Reactivity,Tox21_MSTI,,DTXSID7044215,DTXSID,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC
-Reactivity,Tox21_MSTI,,DTXSID7032345,DTXSID,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID3044201,DTXSID,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
-Reactivity,Tox21_MSTI,,DTXSID2023569,DTXSID,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3032591,DTXSID,CC1(C)C(=O)N(Cl)C(=O)N1Br
-Reactivity,Tox21_MSTI,,DTXSID1040326,DTXSID,O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID5035589,DTXSID,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID1034260,DTXSID,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
-Reactivity,Tox21_MSTI,,DTXSID5047037,DTXSID,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID6047103,DTXSID,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID9047041,DTXSID,C=CCO/N=C(\CCC)C1C(=O)[CH-]C(C)(C)C(C(=O)OC)C1=O
-Reactivity,Tox21_MSTI,,DTXSID0047034,DTXSID,CC/C=C\CC/C=C/C(OCC)OCC
-Reactivity,Tox21_MSTI,,DTXSID8024993,DTXSID,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
-Reactivity,Tox21_MSTI,,DTXSID2030695,DTXSID,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
-Reactivity,Tox21_MSTI,,DTXSID8040270,DTXSID,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
-Reactivity,Tox21_MSTI,,DTXSID7040736,DTXSID,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID6040745,DTXSID,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
-Reactivity,Tox21_MSTI,,DTXSID2021236,DTXSID,Nc1ccc(NCCO)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID0041985,DTXSID,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
-Reactivity,Tox21_MSTI,,DTXSID7044342,DTXSID,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2
-Reactivity,Tox21_MSTI,,DTXSID3047683,DTXSID,CC1(O)CSC(C)(O)CS1
-Reactivity,Tox21_MSTI,,DTXSID9032531,DTXSID,Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID6040795,DTXSID,Cc1ccc(S(=O)(=O)[N-]Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID0034722,DTXSID,Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1
-Reactivity,Tox21_MSTI,,DTXSID1047156,DTXSID,CCC(C)C1N=C(C)C(C)S1
-Reactivity,Tox21_MSTI,,DTXSID6044648,DTXSID,CO[Si](CCCNc1ccccc1)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID0047450,DTXSID,Clc1ccc2[nH]nnc2c1
-Reactivity,Tox21_MSTI,,DTXSID5044655,DTXSID,CCCCCCCCCCCC(=O)N(CC)CC
-Reactivity,Tox21_MSTI,,DTXSID5047453,DTXSID,C1CCN(CN2CCCCC2)CC1
-Reactivity,Tox21_MSTI,,DTXSID5047661,DTXSID,CC(=O)SCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID4047173,DTXSID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID2047519,DTXSID,CCCCCCOC(=O)C(C)C
-Reactivity,Tox21_MSTI,,DTXSID6047444,DTXSID,Cc1ccc2c(c1)CCCN2
-Reactivity,Tox21_MSTI,,DTXSID6044642,DTXSID,CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1
-Reactivity,Tox21_MSTI,,DTXSID8047505,DTXSID,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID7044639,DTXSID,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
-Reactivity,Tox21_MSTI,,DTXSID7047726,DTXSID,C/C=C/c1ccc(OCC)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9047417,DTXSID,CC1=C(O)C(=O)CO1
-Reactivity,Tox21_MSTI,,DTXSID3047631,DTXSID,C/C=C/C=C/CO
-Reactivity,Tox21_MSTI,,DTXSID4047593,DTXSID,CC1=CCC(C(C)C)C=C1
-Reactivity,Tox21_MSTI,,DTXSID4047414,DTXSID,CC=CC=CCOC(=O)C(C)C
-Reactivity,Tox21_MSTI,,DTXSID4047468,DTXSID,Cc1cccc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID3047423,DTXSID,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl
-Reactivity,Tox21_MSTI,,DTXSID8047680,DTXSID,CC(=O)c1sc(C)nc1C
-Reactivity,Tox21_MSTI,,DTXSID0047589,DTXSID,CCCCCc1cccc(=O)o1
-Reactivity,Tox21_MSTI,,DTXSID9047673,DTXSID,Cc1occc1SSc1ccoc1C
-Reactivity,Tox21_MSTI,,DTXSID2047569,DTXSID,Oc1ccc2c(c1)Cc1ccccc1-2
-Reactivity,Tox21_MSTI,,DTXSID5047451,DTXSID,CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID5047663,DTXSID,c1coc(Cn2cccc2)c1
-Reactivity,Tox21_MSTI,,DTXSID5047112,DTXSID,CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID3047132,DTXSID,CSCCCN=C=S
-Reactivity,Tox21_MSTI,,DTXSID7047190,DTXSID,CCCCCCCCC1CCC(=O)O1
-Reactivity,Tox21_MSTI,,DTXSID4047545,DTXSID,CCCCCCCCCCCSCC(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8044593,DTXSID,c1ccc(C[n+]2cccc3ccccc32)cc1
-Reactivity,Tox21_MSTI,,DTXSID0047169,DTXSID,Cc1ccc(C=O)s1
-Reactivity,Tox21_MSTI,,DTXSID3044625,DTXSID,O=CN(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID9047467,DTXSID,C[N+](C)(C)CCO
-Reactivity,Tox21_MSTI,,DTXSID0044650,DTXSID,Cc1ccc(N(CCO)CCO)cc1
-Reactivity,Tox21_MSTI,,DTXSID7047568,DTXSID,Cc1nnc(-c2ccccc2)c(=O)n1N
-Reactivity,Tox21_MSTI,,DTXSID7044631,DTXSID,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
-Reactivity,Tox21_MSTI,,DTXSID3044251,DTXSID,CCOc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID5047110,DTXSID,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID7047144,DTXSID,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID8044597,DTXSID,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID8047183,DTXSID,CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID5047164,DTXSID,CCCC1CCCC(=O)O1
-Reactivity,Tox21_MSTI,,DTXSID5047118,DTXSID,Cc1occc1S
-Reactivity,Tox21_MSTI,,DTXSID3044621,DTXSID,C[Si](C)(CCCN)O[Si](C)(C)CCCN
-Reactivity,Tox21_MSTI,,DTXSID2047199,DTXSID,CCCc1ccc(O)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID0047111,DTXSID,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
-Reactivity,Tox21_MSTI,,DTXSID1020190,DTXSID,O=C1C(=C2Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21
-Reactivity,Tox21_MSTI,,DTXSID6020014,DTXSID,CC(=O)C1C(=O)C=C(C)OC1=O
-Reactivity,Tox21_MSTI,,DTXSID2020636,DTXSID,CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID3020960,DTXSID,O=[N+]([O-])c1ccc2c3c(cccc13)CC2
-Reactivity,Tox21_MSTI,,DTXSID8020703,DTXSID,NN
-Reactivity,Tox21_MSTI,,DTXSID1024629,DTXSID,COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID6023868,DTXSID,CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1
-Reactivity,Tox21_MSTI,,DTXSID6027345,DTXSID,c1ccc(B(c2ccccc2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4026557,DTXSID,OCCN(CCO)c1cccc(Cl)c1
-Reactivity,Tox21_MSTI,,DTXSID8027086,DTXSID,CCCCCCC(O)CCCCCCCCCCC(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID1025300,DTXSID,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID7048166,DTXSID,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O
-Reactivity,Tox21_MSTI,,DTXSID0048181,DTXSID,CC(C)(C)c1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID4048199,DTXSID,CCCCOc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID2036112,DTXSID,CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
-Reactivity,Tox21_MSTI,,DTXSID6048171,DTXSID,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1
-Reactivity,Tox21_MSTI,,DTXSID3048522,DTXSID,CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C
-Reactivity,Tox21_MSTI,,DTXSID0048187,DTXSID,CCC(C)(C)C1CCC(OC)CC1
-Reactivity,Tox21_MSTI,,DTXSID6032518,DTXSID,O=c1ssc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID4048519,DTXSID,CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21
-Reactivity,Tox21_MSTI,,DTXSID9048510,DTXSID,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
-Reactivity,Tox21_MSTI,,DTXSID5048180,DTXSID,CCCc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID1048176,DTXSID,Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID8021856,DTXSID,CCCCc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID4048195,DTXSID,CCCCCCOc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID1048170,DTXSID,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1
-Reactivity,Tox21_MSTI,,DTXSID4022288,DTXSID,CCCCCCOc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID5047665,DTXSID,CC(C)SCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID5048186,DTXSID,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
-Reactivity,Tox21_MSTI,,DTXSID7048168,DTXSID,Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O
-Reactivity,Tox21_MSTI,,DTXSID0048505,DTXSID,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
-Reactivity,Tox21_MSTI,,DTXSID4048511,DTXSID,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
-Reactivity,Tox21_MSTI,,DTXSID6025436,DTXSID,Oc1cccc2cccnc12.Oc1cccc2cccnc12
-Reactivity,Tox21_MSTI,,DTXSID0027806,DTXSID,O=C([O-])CNc1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID9047679,DTXSID,CCCCCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID4048191,DTXSID,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N
-Reactivity,Tox21_MSTI,,DTXSID1048178,DTXSID,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9048196,DTXSID,CC(C)(C)c1ccc(S)cc1
-Reactivity,Tox21_MSTI,,DTXSID9048512,DTXSID,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1
-Reactivity,Tox21_MSTI,,DTXSID1021247,DTXSID,N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
-Reactivity,Tox21_MSTI,,DTXSID9047704,DTXSID,CSSc1ccoc1C
-Reactivity,Tox21_MSTI,,DTXSID6020197,DTXSID,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
-Reactivity,Tox21_MSTI,,DTXSID9021639,DTXSID,CCCCCCCCC=O
-Reactivity,Tox21_MSTI,,DTXSID2048167,DTXSID,CC/C(=C\C(=N/O)C(N)=O)C(C)[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1041188,DTXSID,CC(=Cc1ccccc1)[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID4020618,DTXSID,N#Cc1ccc(C2CCCc3cncn32)cc1
-Reactivity,Tox21_MSTI,,DTXSID8047133,DTXSID,CC1=NC(C)OC1C
-Reactivity,Tox21_MSTI,,DTXSID5044603,DTXSID,N#CCCN(CCO)CCO
-Reactivity,Tox21_MSTI,,DTXSID4047202,DTXSID,C=C/C(C)=C/C/C=C(\C)CCC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID3037094,DTXSID,CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID8034538,DTXSID,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
-Reactivity,Tox21_MSTI,,DTXSID3022085,DTXSID,COC(=O)c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID9047546,DTXSID,C=CC=CC=CCCCCC
-Reactivity,Tox21_MSTI,,DTXSID6051695,DTXSID,Cl[Eu](Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID6052536,DTXSID,CCCCOP(=O)(CCCC)OCCCC
-Reactivity,Tox21_MSTI,,DTXSID4051619,DTXSID,O=C(Cl)c1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID5044154,DTXSID,N#CCCOCCC#N
-Reactivity,Tox21_MSTI,,DTXSID5052042,DTXSID,Nc1ccc(F)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID3044889,DTXSID,CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O
-Reactivity,Tox21_MSTI,,DTXSID8051704,DTXSID,CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O
-Reactivity,Tox21_MSTI,,DTXSID2052574,DTXSID,Oc1cccc2c(O)cccc12
-Reactivity,Tox21_MSTI,,DTXSID0051996,DTXSID,CSc1ccc(O)cc1C
-Reactivity,Tox21_MSTI,,DTXSID3025170,DTXSID,CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID3044415,DTXSID,O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1
-Reactivity,Tox21_MSTI,,DTXSID2037502,DTXSID,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
-Reactivity,Tox21_MSTI,,DTXSID4052502,DTXSID,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
-Reactivity,Tox21_MSTI,,DTXSID5051999,DTXSID,CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5041560,DTXSID,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
-Reactivity,Tox21_MSTI,,DTXSID2044422,DTXSID,CO[Si](CCCNCCNCCN)(OC)OC
-Reactivity,Tox21_MSTI,,DTXSID0021836,DTXSID,O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID9047049,DTXSID,C=CC(=C)CC/C=C(\C)CCC=C(C)C
-Reactivity,Tox21_MSTI,,DTXSID4040264,DTXSID,[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID9043855,DTXSID,Nc1cc([N+](=O)[O-])cc(Cl)c1O
-Reactivity,Tox21_MSTI,,DTXSID8041745,DTXSID,CCN(CC)c1ccc(N=Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0035790,DTXSID,COc1ccc([N+](=O)[O-])cc1[O-]
-Reactivity,Tox21_MSTI,,DTXSID0051493,DTXSID,Nc1cccnc1N
-Reactivity,Tox21_MSTI,,DTXSID3032331,DTXSID,O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
-Reactivity,Tox21_MSTI,,DTXSID8048494,DTXSID,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
-Reactivity,Tox21_MSTI,,DTXSID5051650,DTXSID,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID6051724,DTXSID,Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1
-Reactivity,Tox21_MSTI,,DTXSID4034869,DTXSID,OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1
-Reactivity,Tox21_MSTI,,DTXSID2043903,DTXSID,Oc1cc2ccccc2cc1O
-Reactivity,Tox21_MSTI,,DTXSID7052652,DTXSID,CC(C)=CCCC(C)CCOC(=O)C(C)C
-Reactivity,Tox21_MSTI,,DTXSID6038827,DTXSID,Nc1cc([N+](=O)[O-])ccc1Cl
-Reactivity,Tox21_MSTI,,DTXSID5038919,DTXSID,O=C=NCc1cccc(CN=C=O)c1
-Reactivity,Tox21_MSTI,,DTXSID8021141,DTXSID,Nc1ccc(N)cc1
-Reactivity,Tox21_MSTI,,DTXSID7052654,DTXSID,SCc1ccco1
-Reactivity,Tox21_MSTI,,DTXSID5052838,DTXSID,CCc1cccc(CC)c1NC(=O)C(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID8040779,DTXSID,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
-Reactivity,Tox21_MSTI,,DTXSID0021963,DTXSID,CCN(CC)c1ccc(C=O)cc1
-Reactivity,Tox21_MSTI,,DTXSID6052328,DTXSID,CC(C)c1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID8022080,DTXSID,Oc1c(I)cc(I)cc1I
-Reactivity,Tox21_MSTI,,DTXSID9044611,DTXSID,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID4021973,DTXSID,Nc1ccc([N+](=O)[O-])cc1Cl
-Reactivity,Tox21_MSTI,,DTXSID2025210,DTXSID,Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID4035839,DTXSID,CCC1(C)C(=O)N(Cl)C(=O)N1Cl
-Reactivity,Tox21_MSTI,,DTXSID0051863,DTXSID,CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.[CH2-]C(=O)CC(C)=O.[Cr+3]
-Reactivity,Tox21_MSTI,,DTXSID7052571,DTXSID,O=C1c2ccccc2C(=O)c2c(Cl)cccc21
-Reactivity,Tox21_MSTI,,DTXSID5052620,DTXSID,COc1ccc(OC)c(C=O)c1
-Reactivity,Tox21_MSTI,,DTXSID8051914,DTXSID,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
-Reactivity,Tox21_MSTI,,DTXSID9044661,DTXSID,CCC(C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O
-Reactivity,Tox21_MSTI,,DTXSID2047727,DTXSID,CC=Cc1ccc(OCC)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID5022271,DTXSID,CCN(CC)c1ccc(C=O)c(O)c1
-Reactivity,Tox21_MSTI,,DTXSID9037616,DTXSID,CC(C)(C)c1n[nH]c(=O)n(N)c1=O
-Reactivity,Tox21_MSTI,,DTXSID2052607,DTXSID,COc1cccc(OC)c1O
-Reactivity,Tox21_MSTI,,DTXSID7052284,DTXSID,ClCc1ccccc1CCl
-Reactivity,Tox21_MSTI,,DTXSID5040704,DTXSID,O=C1C=CC(=O)c2ccccc21
-Reactivity,Tox21_MSTI,,DTXSID2032342,DTXSID,Cc1ccc2nc3sc(=O)sc3nc2c1
-Reactivity,Tox21_MSTI,,DTXSID1025512,DTXSID,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5044233,DTXSID,CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
-Reactivity,Tox21_MSTI,,DTXSID5044605,DTXSID,CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O
-Reactivity,Tox21_MSTI,,DTXSID7052319,DTXSID,Nc1ccc(Cl)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID9051662,DTXSID,Cn1[nH]nnc1=S
-Reactivity,Tox21_MSTI,,DTXSID7052735,DTXSID,BrCC(Br)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID6034762,DTXSID,Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID6044480,DTXSID,CC(C)=NNC(N)=S
-Reactivity,Tox21_MSTI,,DTXSID8034372,DTXSID,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
-Reactivity,Tox21_MSTI,,DTXSID4052554,DTXSID,O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O
-Reactivity,Tox21_MSTI,,DTXSID7052288,DTXSID,O=C1Cc2ccccc2C1
-Reactivity,Tox21_MSTI,,DTXSID7052529,DTXSID,C=Cc1ccc(O)c(OC)c1
-Reactivity,Tox21_MSTI,,DTXSID4034788,DTXSID,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1
-Reactivity,Tox21_MSTI,,DTXSID3034458,DTXSID,CCSC(C)CC1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1
-Reactivity,Tox21_MSTI,,DTXSID0038839,DTXSID,N#Cc1cc([N+](=O)[O-])ccc1N
-Reactivity,Tox21_MSTI,,DTXSID8034823,DTXSID,CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2
-Reactivity,Tox21_MSTI,,DTXSID2051631,DTXSID,O=C(Cl)OCCOC(=O)Cl
-Reactivity,Tox21_MSTI,,DTXSID6021450,DTXSID,CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1
-Reactivity,Tox21_MSTI,,DTXSID7052577,DTXSID,N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
-Reactivity,Tox21_MSTI,,DTXSID1034973,DTXSID,CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID6040371,DTXSID,CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1
-Reactivity,Tox21_MSTI,,DTXSID9021344,DTXSID,Nc1ccc(Sc2ccc(N)cc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID0026098,DTXSID,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
-Reactivity,Tox21_MSTI,,DTXSID3025881,DTXSID,Nc1ccccc1N
-Reactivity,Tox21_MSTI,,DTXSID9022312,DTXSID,CCCCCCCCc1ccc(O)cc1
-Reactivity,Tox21_MSTI,,DTXSID1020807,DTXSID,Sc1nc2ccccc2s1
-Reactivity,Tox21_MSTI,,DTXSID1025221,DTXSID,CC(C)C(C)(C)C(C)(C)C(C)(C)S
-Reactivity,Tox21_MSTI,,DTXSID6024460,DTXSID,Nc1ccc(N=Nc2ccccc2)cc1
-Reactivity,Tox21_MSTI,,DTXSID5025730,DTXSID,O=[N+]([O-])c1c2ccccc2cc2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID4020957,DTXSID,Nc1ccc(N)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID6020064,DTXSID,Nc1ccc(O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID9020295,DTXSID,Nc1ccc(Cl)cc1
-Reactivity,Tox21_MSTI,,DTXSID9024065,DTXSID,O=[N+]([O-])c1cccc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID9024489,DTXSID,Cc1ccc(N)cc1O
-Reactivity,Tox21_MSTI,,DTXSID4027236,DTXSID,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID1020063,DTXSID,Nc1ccc([N+](=O)[O-])cc1O
-Reactivity,Tox21_MSTI,,DTXSID3020916,DTXSID,Nc1cccc2c(N)cccc12
-Reactivity,Tox21_MSTI,,DTXSID3024657,DTXSID,OCCCBr
-Reactivity,Tox21_MSTI,,DTXSID3032751,DTXSID,N=C1NC(=N)c2cc3ccccc3cc21
-Reactivity,Tox21_MSTI,,DTXSID3024491,DTXSID,Nc1nc2ccc([N+](=O)[O-])cc2s1
-Reactivity,Tox21_MSTI,,DTXSID7032424,DTXSID,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID2026232,DTXSID,CCCC(=O)c1cc(O)c(O)cc1O
-Reactivity,Tox21_MSTI,,DTXSID7031458,DTXSID,OCc1c[nH]c2ccccc12
-Reactivity,Tox21_MSTI,,DTXSID9025164,DTXSID,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
-Reactivity,Tox21_MSTI,,DTXSID7025421,DTXSID,O=C(NO)c1ccccc1
-Reactivity,Tox21_MSTI,,DTXSID0021339,DTXSID,S=P(N1CC1)(N1CC1)N1CC1
-Reactivity,Tox21_MSTI,,DTXSID5037579,DTXSID,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1
-Reactivity,Tox21_MSTI,,DTXSID1022217,DTXSID,COc1cc(OC)c(OC)cc1C=O
-Reactivity,Tox21_MSTI,,DTXSID8035180,DTXSID,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
-Reactivity,Tox21_MSTI,,DTXSID8024238,DTXSID,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
-Reactivity,Tox21_MSTI,,DTXSID3031864,DTXSID,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
-Reactivity,Tox21_MSTI,,DTXSID5020607,DTXSID,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
-Reactivity,Tox21_MSTI,,DTXSID0032520,DTXSID,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
+"Type","DatasetName","AID","ID","IDType","SMILES"
+"Reactivity","",672,"66541","CID","Cn1ncnc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",672,"647501","CID","CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",672,"653297","CID","CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",672,"787437","CID","N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2"
+"Reactivity","",682,"10667","CID","O=C1C=Cc2ccccc2C1=O"
+"Reactivity","",682,"66541","CID","Cn1ncnc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",682,"597363","CID","CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O"
+"Reactivity","",682,"647501","CID","CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",682,"653297","CID","CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2"
+"Reactivity","",682,"657484","CID","Oc1ccc2ccccc2c1C=NC12CN3CCN(CN(C3)C1)C2"
+"Reactivity","",682,"659226","CID","CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3"
+"Reactivity","",682,"767530","CID","Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C"
+"Reactivity","",682,"774975","CID","COc1ccc2noc3c2c1C(=O)c1ccccc1-3"
+"Reactivity","",682,"787437","CID","N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2"
+"Reactivity","",682,"1910302","CID","CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21"
+"Reactivity","",682,"2997948","CID","N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12"
+"Reactivity","",682,"3237318","CID","O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00380170-01","REGID","CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00380761-01","REGID","COC1C(CO)OC(n2cnc3c(=O)[nH]cnc32)C1O"
+"Reactivity","Thiol_training_set","","NCGC00379172-01","REGID","O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1"
+"Reactivity","Thiol_training_set","","NCGC00169485-03","REGID","C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
+"Reactivity","Thiol_training_set","","NCGC00384772-01","REGID","C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12"
+"Reactivity","Thiol_training_set","","NCGC00350360-01","REGID","COc1cccc(NCCC2(c3ccccc3)CC(C)(C)OC(C)(C)C2)c1"
+"Reactivity","Thiol_training_set","","NCGC00180342-02","REGID","COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2"
+"Reactivity","Thiol_training_set","","NCGC00169934-02","REGID","COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00247624-03","REGID","Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12"
+"Reactivity","Thiol_training_set","","NCGC00483924-01","REGID","COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"
+"Reactivity","Thiol_training_set","","NCGC00345492-11","REGID","COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1"
+"Reactivity","Thiol_training_set","","NCGC00381233-01","REGID","O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00381226-01","REGID","COc1ccc(OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)cc1OC"
+"Reactivity","Thiol_training_set","","NCGC00485360-01","REGID","CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C"
+"Reactivity","Thiol_training_set","","NCGC00180693-03","REGID","CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(CO)(CO)C5CC[C@]43C)C2[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00385789-01","REGID","C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O"
+"Reactivity","Thiol_training_set","","NCGC00346594-02","REGID","CC1(C)C[C@@H](C(=O)O)C2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1"
+"Reactivity","Thiol_training_set","","NCGC00346496-04","REGID","C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1"
+"Reactivity","Thiol_training_set","","NCGC00169192-02","REGID","CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00386501-01","REGID","CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1"
+"Reactivity","Thiol_training_set","","NCGC00381184-01","REGID","O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00386009-01","REGID","CC(/C=C/C1(O)C2(C)COC1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00378690-01","REGID","Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12"
+"Reactivity","Thiol_training_set","","NCGC00169236-03","REGID","CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO"
+"Reactivity","Thiol_training_set","","NCGC00169534-02","REGID","CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O"
+"Reactivity","Thiol_training_set","","NCGC00381246-01","REGID","CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O"
+"Reactivity","Thiol_training_set","","NCGC00246958-03","REGID","CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1"
+"Reactivity","Thiol_training_set","","NCGC00017256-11","REGID","COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2"
+"Reactivity","Thiol_training_set","","NCGC00385885-01","REGID","C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12"
+"Reactivity","Thiol_training_set","","NCGC00385480-01","REGID","C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O"
+"Reactivity","Thiol_training_set","","NCGC00380157-01","REGID","COC1C2=C(COC2=O)C2(C)CCCC(C)(CO)C2C1OC(=O)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00381082-01","REGID","C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00168908-03","REGID","COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@H](O)[C@H]2OC(C)=O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00167485-02","REGID","C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN[S+](N)(=O)[O-])C3)[C@@H](C)[C@@H]12"
+"Reactivity","Thiol_training_set","","NCGC00380665-01","REGID","CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1"
+"Reactivity","Thiol_training_set","","NCGC00380849-01","REGID","C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O"
+"Reactivity","Thiol_training_set","","NCGC00385812-01","REGID","CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00371133-07","REGID","CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1"
+"Reactivity","Thiol_training_set","","NCGC00384847-01","REGID","COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O"
+"Reactivity","Thiol_training_set","","NCGC00402255-01","REGID","CN(C)C(=O)Nc1cc(-c2ccccc2)ccc1N(C)C"
+"Reactivity","Thiol_training_set","","NCGC00385714-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1"
+"Reactivity","Thiol_training_set","","NCGC00169662-02","REGID","CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00370928-02","REGID","O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1"
+"Reactivity","Thiol_training_set","","NCGC00381007-01","REGID","CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(C(=O)c1ccccc1)[C@@H]2O"
+"Reactivity","Thiol_training_set","","NCGC00169088-03","REGID","CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1"
+"Reactivity","Thiol_training_set","","NCGC00386755-03","REGID","CCC(=O)N1CCc2cc(OC)c(O)cc2C1"
+"Reactivity","Thiol_training_set","","NCGC00386271-03","REGID","C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1"
+"Reactivity","Thiol_training_set","","NCGC00386497-01","REGID","COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1"
+"Reactivity","Thiol_training_set","","NCGC00386415-04","REGID","CC[S+](=O)([O-])N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1"
+"Reactivity","Thiol_training_set","","NCGC00378811-02","REGID","Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12"
+"Reactivity","Thiol_training_set","","NCGC00380390-01","REGID","CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)C=C1C(=O)OCC12O"
+"Reactivity","Thiol_training_set","","NCGC00385588-01","REGID","COC(=O)CC1(O)C(=O)Nc2ccccc21"
+"Reactivity","Thiol_training_set","","NCGC00370774-02","REGID","CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00384765-01","REGID","CC1[C@@H](O)[C@@H](O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O"
+"Reactivity","Thiol_training_set","","NCGC00385305-01","REGID","COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23"
+"Reactivity","Thiol_training_set","","NCGC00263183-10","REGID","C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1"
+"Reactivity","Thiol_training_set","","NCGC00380620-01","REGID","CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O"
+"Reactivity","Thiol_training_set","","NCGC00385706-01","REGID","COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145"
+"Reactivity","Thiol_training_set","","NCGC00384821-01","REGID","O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00378823-01","REGID","O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1"
+"Reactivity","Thiol_training_set","","NCGC00381231-01","REGID","C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O"
+"Reactivity","Thiol_training_set","","NCGC00385649-01","REGID","CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O"
+"Reactivity","Thiol_training_set","","NCGC00370849-01","REGID","O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1"
+"Reactivity","Thiol_training_set","","NCGC00385169-01","REGID","O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
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+"Reactivity","Thiol_training_set","","NCGC00381427-01","REGID","COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1"
+"Reactivity","Thiol_training_set","","NCGC00167831-05","REGID","CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC"
+"Reactivity","Thiol_training_set","","NCGC00380436-01","REGID","CC1=CC(=O)[C@]2(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
+"Reactivity","Thiol_training_set","","NCGC00380992-01","REGID","CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C"
+"Reactivity","Thiol_training_set","","NCGC00385097-01","REGID","O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00381426-01","REGID","NC(=O)c1ccc(OCC2NC(=O)C3CCCN3C2=O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00387783-01","REGID","c1ccc(-c2cnc(Nc3ccc(OCCN4CCCC4)cc3)s2)cc1"
+"Reactivity","Thiol_training_set","","NCGC00385586-01","REGID","CCC(O)C(C)C1CCC(C(C)C(=O)O)O1"
+"Reactivity","Thiol_training_set","","NCGC00371089-01","REGID","Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2"
+"Reactivity","Thiol_training_set","","NCGC00380254-01","REGID","CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O"
+"Reactivity","Thiol_training_set","","NCGC00386929-02","REGID","CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1"
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+"Reactivity","Thiol_training_set","","NCGC00408906-01","REGID","COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00385793-01","REGID","C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
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+"Reactivity","Thiol_training_set","","NCGC00179768-02","REGID","CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O"
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+"Reactivity","Thiol_training_set","","NCGC00379046-01","REGID","O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1"
+"Reactivity","Thiol_training_set","","NCGC00347242-02","REGID","CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1"
+"Reactivity","Thiol_training_set","","NCGC00485610-01","REGID","O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc([S+](=O)([O-])Nc2ccccn2)cc1"
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+"Reactivity","Thiol_training_set","","NCGC00169955-02","REGID","OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00385219-01","REGID","C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12"
+"Reactivity","Thiol_training_set","","NCGC00380816-01","REGID","C=CC(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00380175-01","REGID","Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1"
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+"Reactivity","Thiol_training_set","","NCGC00169695-02","REGID","COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc1OC"
+"Reactivity","Thiol_training_set","","NCGC00380773-01","REGID","CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1"
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+"Reactivity","Thiol_training_set","","NCGC00385165-01","REGID","COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00263204-10","REGID","Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1"
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+"Reactivity","Thiol_training_set","","NCGC00169584-03","REGID","COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C"
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+"Reactivity","Thiol_training_set","","NCGC00381392-01","REGID","CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O"
+"Reactivity","Thiol_training_set","","NCGC00183019-01","REGID","CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2"
+"Reactivity","Thiol_training_set","","NCGC00380637-01","REGID","C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C"
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+"Reactivity","Thiol_training_set","","NCGC00031503-02","REGID","Oc1ccc(CNc2ccccc2F)c2cccnc12"
+"Reactivity","Thiol_training_set","","NCGC00385776-01","REGID","C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12"
+"Reactivity","Thiol_training_set","","NCGC00385503-01","REGID","OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00387088-01","REGID","CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1"
+"Reactivity","Thiol_training_set","","NCGC00263936-02","REGID","O=C(O[C@H]1CN2CCC1CC2)C1NCc2ccccc2[C@@H]1c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00387230-01","REGID","Nc1c(-c2ccccc2)nc(Cl)c2c([O-])n[nH]c(=O)c12"
+"Reactivity","Thiol_training_set","","NCGC00378620-04","REGID","CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F"
+"Reactivity","Thiol_training_set","","NCGC00381132-01","REGID","C/C=C(\C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O"
+"Reactivity","Thiol_training_set","","NCGC00385668-01","REGID","COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1"
+"Reactivity","Thiol_training_set","","NCGC00380281-01","REGID","COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12"
+"Reactivity","Thiol_training_set","","NCGC00380893-01","REGID","CC(C)c1ccc(CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00169145-03","REGID","OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00384895-01","REGID","C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00380438-01","REGID","CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12"
+"Reactivity","Thiol_training_set","","NCGC00345024-01","REGID","O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2"
+"Reactivity","Thiol_training_set","","NCGC00385741-01","REGID","COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1"
+"Reactivity","Thiol_training_set","","NCGC00385924-01","REGID","C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C"
+"Reactivity","Thiol_training_set","","NCGC00378704-01","REGID","COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1"
+"Reactivity","Thiol_training_set","","NCGC00381398-01","REGID","CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O"
+"Reactivity","Thiol_training_set","","NCGC00386619-01","REGID","CCOCCn1nc(CC)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21"
+"Reactivity","Thiol_training_set","","NCGC00402264-02","REGID","Cc1ccc([S+](=O)([O-])Nc2ccccc2N2CCCCC2)s1"
+"Reactivity","Thiol_training_set","","NCGC00402349-02","REGID","CCOC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1"
+"Reactivity","Thiol_training_set","","NCGC00389715-01","REGID","Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1"
+"Reactivity","Thiol_training_set","","NCGC00389508-02","REGID","O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1"
+"Reactivity","Thiol_training_set","","NCGC00386431-02","REGID","CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1"
+"Reactivity","Thiol_training_set","","NCGC00385470-01","REGID","CC(=O)/C=C/C1(O)C(C)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C"
+"Reactivity","Thiol_training_set","","NCGC00263144-11","REGID","C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1"
+"Reactivity","Thiol_training_set","","NCGC00169258-03","REGID","C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21"
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+"Reactivity","Thiol_training_set","","NCGC00380501-01","REGID","CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1"
+"Reactivity","Thiol_training_set","","NCGC00168819-02","REGID","CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O"
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+"Reactivity","Thiol_training_set","","NCGC00385358-01","REGID","C/C=C(\C)C1C(C)=CC2CCC(O[S+](=O)([O-])O)C(C)C2C1/C=C/C=C/C(=O)O"
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+"Reactivity","Thiol_training_set","","NCGC00380603-02","REGID","CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1"
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+"Reactivity","Thiol_training_set","","NCGC00347876-02","REGID","C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00385739-01","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00345798-06","REGID","CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21"
+"Reactivity","Thiol_training_set","","NCGC00380886-01","REGID","C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21"
+"Reactivity","Thiol_training_set","","NCGC00380817-01","REGID","O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O"
+"Reactivity","Thiol_training_set","","NCGC00385011-01","REGID","O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12"
+"Reactivity","Thiol_training_set","","NCGC00386304-02","REGID","COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12"
+"Reactivity","Thiol_training_set","","NCGC00380878-01","REGID","O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O"
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+"Reactivity","Thiol_training_set","","NCGC00381006-01","REGID","O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O"
+"Reactivity","Thiol_training_set","","NCGC00263136-04","REGID","CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC"
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+"Reactivity","Thiol_training_set","","NCGC00402240-03","REGID","COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12"
+"Reactivity","Thiol_training_set","","NCGC00386113-01","REGID","CC(=O)/C=C/C1(O)C(C)=CC(=O)CC1(C)C"
+"Reactivity","Thiol_training_set","","NCGC00381328-01","REGID","CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1"
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+"Reactivity","Thiol_training_set","","NCGC00244252-07","REGID","Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([S+](=O)([O-])NC(C)(C)C)c1"
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+"Reactivity","Thiol_training_set","","NCGC00381142-01","REGID","CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3"
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+"Reactivity","Thiol_training_set","","NCGC00386290-04","REGID","CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00379111-01","REGID","Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl"
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+"Reactivity","Thiol_training_set","","NCGC00385872-01","REGID","C=C1CC2OC(=O)C(=C)C2C(O)/C=C(\C)CCC1O"
+"Reactivity","Thiol_training_set","","NCGC00385145-01","REGID","COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O"
+"Reactivity","Thiol_training_set","","NCGC00347844-02","REGID","NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O"
+"Reactivity","Thiol_training_set","","NCGC00380698-01","REGID","CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12"
+"Reactivity","Thiol_training_set","","NCGC00179809-02","REGID","C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12"
+"Reactivity","Thiol_training_set","","NCGC00385351-01","REGID","O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1"
+"Reactivity","Thiol_training_set","","NCGC00345852-02","REGID","CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12"
+"Reactivity","Thiol_training_set","","NCGC00381456-01","REGID","CC1(C)CCCC2(C)C(CO)C(CO)=CCC12"
+"Reactivity","Thiol_training_set","","NCGC00169773-02","REGID","C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00389791-02","REGID","Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1"
+"Reactivity","Thiol_training_set","","NCGC00385720-01","REGID","C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00386306-06","REGID","C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1"
+"Reactivity","Thiol_training_set","","NCGC00389622-01","REGID","Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2"
+"Reactivity","Thiol_training_set","","NCGC00385959-01","REGID","C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1"
+"Reactivity","Thiol_training_set","","NCGC00159570-03","REGID","OCc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1"
+"Reactivity","Thiol_training_set","","NCGC00384788-01","REGID","C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(O)C(OC(=O)C(C)CC)C12"
+"Reactivity","Thiol_training_set","","NCGC00018218-17","REGID","CC1=NN(c2ccccc2)C(=O)C1"
+"Reactivity","Thiol_training_set","","NCGC00386816-01","REGID","N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F"
+"Reactivity","Thiol_training_set","","NCGC00385147-01","REGID","OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00380729-01","REGID","CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O"
+"Reactivity","Thiol_training_set","","NCGC00384664-01","REGID","COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1"
+"Reactivity","Thiol_training_set","","NCGC00386063-01","REGID","CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2"
+"Reactivity","Thiol_training_set","","NCGC00167519-07","REGID","O=C(O)CCn1c2c(c3ccccc31)C[C@H](N[S+](=O)([O-])c1ccc(F)cc1)CC2"
+"Reactivity","Thiol_training_set","","NCGC00385093-01","REGID","O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00408808-01","REGID","COc1cccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1"
+"Reactivity","Thiol_training_set","","NCGC00386026-01","REGID","C=C(CCC1C(C)(O)CCC2C(C)(C)C(O)CCC12C)C(O)CO"
+"Reactivity","Thiol_training_set","","NCGC00385878-01","REGID","CC[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=CO[C@H](O[C@@H]12)[C@@H]43"
+"Reactivity","Thiol_training_set","","NCGC00380991-01","REGID","CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00381121-01","REGID","CC1=CC2(O)/C=C/C(C)(O)C(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C"
+"Reactivity","Thiol_training_set","","NCGC00385866-02","REGID","CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00385149-01","REGID","COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC"
+"Reactivity","Thiol_training_set","","NCGC00385045-01","REGID","CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O"
+"Reactivity","Thiol_training_set","","NCGC00385920-01","REGID","C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC"
+"Reactivity","Thiol_training_set","","NCGC00385709-01","REGID","C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00385109-01","REGID","C=C1C(=O)OC2/C=C(\CO)CC/C=C(\C=O)C(OC)C(OC(=O)C(C)CC)C12"
+"Reactivity","Thiol_training_set","","NCGC00385589-01","REGID","CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O"
+"Reactivity","Thiol_training_set","","NCGC00169681-03","REGID","O=C(OCC1=CC(O)C2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00384786-01","REGID","COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12"
+"Reactivity","Thiol_training_set","","NCGC00384804-01","REGID","COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1"
+"Reactivity","Thiol_training_set","","NCGC00180624-03","REGID","COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O"
+"Reactivity","Thiol_training_set","","NCGC00381034-01","REGID","CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2"
+"Reactivity","Thiol_training_set","","NCGC00386768-04","REGID","O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1"
+"Reactivity","Thiol_training_set","","NCGC00390661-01","REGID","C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4)c(Cl)cc3O)CC2)C1"
+"Reactivity","Thiol_training_set","","NCGC00485432-01","REGID","CC1=CC(=O)[C@@]2(C(C)C)C[C@@H]12"
+"Reactivity","Thiol_training_set","","NCGC00379100-01","REGID","O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1"
+"Reactivity","Thiol_training_set","","NCGC00380529-01","REGID","CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO"
+"Reactivity","Thiol_training_set","","NCGC00386579-01","REGID","COc1cc(N2CCN(C)CC2)ccc1N"
+"Reactivity","Thiol_training_set","","NCGC00385680-01","REGID","O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00385309-01","REGID","C/C1=C\CCC2=C[C@@H](OC2=O)c2c(C)coc2C1"
+"Reactivity","Thiol_training_set","","NCGC00381179-01","REGID","O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1"
+"Reactivity","Thiol_training_set","","NCGC00384796-01","REGID","CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21"
+"Reactivity","Thiol_training_set","","NCGC00380871-01","REGID","O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1"
+"Reactivity","Thiol_training_set","","NCGC00385632-01","REGID","CC1(C)C[C@H]2C=C(C=O)[C@]3(C(=O)O)C[C@]3(C)[C@H]2C1"
+"Reactivity","Thiol_training_set","","NCGC00347650-02","REGID","COc1ccc2c(c1)OC[C@]1(O)c3cc4c(cc3O[C@H]21)OCO4"
+"Reactivity","Thiol_training_set","","NCGC00169701-03","REGID","COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O"
+"Reactivity","Thiol_training_set","","NCGC00346486-05","REGID","CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12"
+"Reactivity","Thiol_training_set","","NCGC00095344-03","REGID","CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1"
+"Reactivity","Thiol_training_set","","MLS000033224-02","REGID","O=S(=O)(c1ccc(S(=O)(=O)n2cnc3ccccc32)cc1)N1CCCCCC1"
+"Reactivity","Thiol_training_set","","NCGC00384185-01","REGID","CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12"
+"Reactivity","Thiol_training_set","","NCGC00180745-02","REGID","C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1"
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+"Reactivity","Thiol_training_set","","NCGC00168892-03","REGID","C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O"
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+"Reactivity","Thiol_training_set","","NCGC00384823-01","REGID","CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12"
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+"Reactivity","Thiol_training_set","","NCGC00485151-01","REGID","COC(=O)Cc1cc2c(c([N+](=O)[O-])c1)N(C(=O)CC[C@H](N)C(=O)O)CC2"
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+"Reactivity","Thiol_training_set","","NCGC00385595-01","REGID","O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00384202-01","REGID","CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1"
+"Reactivity","Thiol_training_set","","NCGC00380255-01","REGID","CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1"
+"Reactivity","Thiol_training_set","","NCGC00381369-01","REGID","CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C"
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+"Reactivity","Thiol_training_set","","NCGC00370882-01","REGID","COC(=O)c1sccc1[S+](=O)([O-])Nc1ccc(Nc2ccccc2)cc1OC"
+"Reactivity","Thiol_training_set","","NCGC00385814-01","REGID","CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O"
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+"Reactivity","Thiol_training_set","","NCGC00385544-01","REGID","C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc(O)c(OC)c3)O[C@]2(OC)CC1=O"
+"Reactivity","Thiol_training_set","","NCGC00380115-01","REGID","Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1"
+"Reactivity","Thiol_training_set","","NCGC00390636-01","REGID","C=CC(=O)N1CCN(C(=O)CNc2cc(-c3ccccc3Cl)c(Cl)cc2OC)CC1"
+"Reactivity","Thiol_training_set","","NCGC00385442-01","REGID","O=C1C=CC2OC(c3ccccc3)C(O)C2O1"
+"Reactivity","Thiol_training_set","","NCGC00485979-01","REGID","CC[C@@H](C)[C@@H]1OC2(C=C[C@H]1C)C[C@@H]1C[C@H](C/C=C(\C)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)/C=C/C=C3\CO[C@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@@]34O)O2"
+"Reactivity","Thiol_training_set","","NCGC00389640-01","REGID","O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2"
+"Reactivity","Thiol_training_set","","NCGC00380693-01","REGID","C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1=C(O)C(CC(C)(O)C(=O)O)NC1=O"
+"Reactivity","Thiol_training_set","","NCGC00370914-01","REGID","Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C"
+"Reactivity","Thiol_training_set","","NCGC00370824-01","REGID","O=[N+]([O-])c1cc(Cl)ccc1[S+](=O)([O-])N1CCN(Cc2ccccc2)CC1"
+"Reactivity","Thiol_training_set","","NCGC00385910-01","REGID","C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C"
+"Reactivity","Thiol_training_set","","NCGC00385659-01","REGID","C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO"
+"Reactivity","Thiol_training_set","","NCGC00380934-01","REGID","C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1"
+"Reactivity","Thiol_training_set","","NCGC00380914-01","REGID","COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O"
+"Reactivity","Thiol_training_set","","NCGC00385432-01","REGID","COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O"
+"Reactivity","Thiol_training_set","","NCGC00385764-01","REGID","CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C(O)C1"
+"Reactivity","Thiol_training_set","","NCGC00017388-05","REGID","CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12"
+"Reactivity","Thiol_training_set","","NCGC00380502-01","REGID","OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O"
+"Reactivity","Thiol_training_set","","NCGC00385528-01","REGID","C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1"
+"Reactivity","Thiol_training_set","","NCGC00384773-01","REGID","O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00385212-01","REGID","C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1"
+"Reactivity","Thiol_training_set","","NCGC00378584-05","REGID","CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1"
+"Reactivity","Thiol_training_set","","NCGC00165726-04","REGID","CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21"
+"Reactivity","Thiol_training_set","","NCGC00386281-01","REGID","CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C"
+"Reactivity","Thiol_training_set","","NCGC00244257-08","REGID","N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1"
+"Reactivity","Thiol_training_set","","NCGC00378798-01","REGID","N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1"
+"Reactivity","Thiol_training_set","","NCGC00385288-01","REGID","C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O"
+"Reactivity","Thiol_training_set","","NCGC00387214-02","REGID","N=C(N)NCCC[C@H](NC(=O)c1sccc1N[S+](=O)([O-])c1cccc2nsnc12)C(=O)O"
+"Reactivity","Thiol_training_set","","NCGC00389251-01","REGID","COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1"
+"Reactivity","Thiol_training_set","","NCGC00169449-02","REGID","COc1cc(CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
+"Reactivity","",936,"1736381","CID","CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2"
+"Reactivity","",936,"2830011","CID","O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID6025513","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID8026727","DTXSID","CC(C)=CCC/C(C)=C/CO"
+"Reactivity","Tox21_MSTI","","DTXSID8022408","DTXSID","O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"
+"Reactivity","Tox21_MSTI","","DTXSID6045084","DTXSID","O=C(O)[C@H](S)[C@@H](S)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID1045085","DTXSID","CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID9040130","DTXSID","COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O"
+"Reactivity","Tox21_MSTI","","DTXSID8042424","DTXSID","Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4026137","DTXSID","Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID4022652","DTXSID","CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1"
+"Reactivity","Tox21_MSTI","","DTXSID5045124","DTXSID","CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID0045125","DTXSID","CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O"
+"Reactivity","Tox21_MSTI","","DTXSID4020119","DTXSID","Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12"
+"Reactivity","Tox21_MSTI","","DTXSID7022592","DTXSID","CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1"
+"Reactivity","Tox21_MSTI","","DTXSID3022663","DTXSID","CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1"
+"Reactivity","Tox21_MSTI","","DTXSID7020263","DTXSID","O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6024888","DTXSID","O=P1(N(CCCl)CCCl)NCCCO1"
+"Reactivity","Tox21_MSTI","","DTXSID4045133","DTXSID","Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2"
+"Reactivity","Tox21_MSTI","","DTXSID9022813","DTXSID","O=c1[nH]c2cc(Cl)ccc2o1"
+"Reactivity","Tox21_MSTI","","DTXSID9045136","DTXSID","Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7029871","DTXSID","Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1"
+"Reactivity","Tox21_MSTI","","DTXSID5022855","DTXSID","CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID0022808","DTXSID","CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21"
+"Reactivity","Tox21_MSTI","","DTXSID8022822","DTXSID","CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3"
+"Reactivity","Tox21_MSTI","","DTXSID1042570","DTXSID","Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID3022958","DTXSID","CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID6040668","DTXSID","OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1"
+"Reactivity","Tox21_MSTI","","DTXSID6023523","DTXSID","CC(C)c1cccc(C(C)C)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID7045152","DTXSID","O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2"
+"Reactivity","Tox21_MSTI","","DTXSID2023068","DTXSID","OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID2020634","DTXSID","O=c1[nH]cc(F)c(=O)[nH]1"
+"Reactivity","Tox21_MSTI","","DTXSID0043896","DTXSID","Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7032004","DTXSID","CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID1044645","DTXSID","NNc1nncc2ccccc12"
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+"Reactivity","Tox21_MSTI","","DTXSID4023125","DTXSID","NCCc1cnc[nH]1"
+"Reactivity","Tox21_MSTI","","DTXSID6022420","DTXSID","NCCc1ccc(O)c(O)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID4020822","DTXSID","CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5024845","DTXSID","COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2"
+"Reactivity","Tox21_MSTI","","DTXSID5023322","DTXSID","CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C"
+"Reactivity","Tox21_MSTI","","DTXSID5043895","DTXSID","Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1"
+"Reactivity","Tox21_MSTI","","DTXSID9045683","DTXSID","CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID9045687","DTXSID","CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC"
+"Reactivity","Tox21_MSTI","","DTXSID8022614","DTXSID","CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3"
+"Reactivity","Tox21_MSTI","","DTXSID3045697","DTXSID","CC(=O)NC(Cc1ccccc1)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID0021096","DTXSID","c1ccc2sc(SN3CCOCC3)nc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID8045698","DTXSID","O=C(NCCc1c[nH]c2ccccc12)c1cccnc1"
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+"Reactivity","Tox21_MSTI","","DTXSID5045704","DTXSID","COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12"
+"Reactivity","Tox21_MSTI","","DTXSID0045707","DTXSID","COC(=O)c1cncn1C(C)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID0045709","DTXSID","CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID9020247","DTXSID","CNC(=O)Oc1cccc2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID5020944","DTXSID","NC(=O)NN=Cc1ccc([N+](=O)[O-])o1"
+"Reactivity","Tox21_MSTI","","DTXSID6020804","DTXSID","N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID7029320","DTXSID","CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5033757","DTXSID","CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1"
+"Reactivity","Tox21_MSTI","","DTXSID9020116","DTXSID","Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1"
+"Reactivity","Tox21_MSTI","","DTXSID1021166","DTXSID","CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2"
+"Reactivity","Tox21_MSTI","","DTXSID6023652","DTXSID","Nc1nc2nc[nH]c2c(=S)[nH]1"
+"Reactivity","Tox21_MSTI","","DTXSID0021256","DTXSID","O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID3020910","DTXSID","CS(=O)(=O)OCCCCOS(C)(=O)=O"
+"Reactivity","Tox21_MSTI","","DTXSID6025018","DTXSID","C1CCC(NC2CCCCC2)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID5033468","DTXSID","CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID1026031","DTXSID","CCCCCCCCCCCCOS(=O)(=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID3033307","DTXSID","CCCCCCCCCCCCCCCC[n+]1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID8026018","DTXSID","COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID1025437","DTXSID","N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID9020407","DTXSID","CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1"
+"Reactivity","Tox21_MSTI","","DTXSID0020107","DTXSID","COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID5020653","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID0020650","DTXSID","O=C(O)c1cc(O)c(O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID5021126","DTXSID","c1ccc2c(c1)Nc1ccccc1S2"
+"Reactivity","Tox21_MSTI","","DTXSID6023733","DTXSID","CCCC(CCC)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID8020094","DTXSID","Nc1ccccc1C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID6021959","DTXSID","Oc1c(Br)cc(Br)cc1Br"
+"Reactivity","Tox21_MSTI","","DTXSID6020690","DTXSID","Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID1020699","DTXSID","CCCCCCc1ccc(O)cc1O"
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+"Reactivity","Tox21_MSTI","","DTXSID6021375","DTXSID","CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC"
+"Reactivity","Tox21_MSTI","","DTXSID6021824","DTXSID","Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID7024538","DTXSID","O=C1c2c(O)cccc2Cc2cccc(O)c21"
+"Reactivity","Tox21_MSTI","","DTXSID9020328","DTXSID","O=C1c2cccc(O)c2C(=O)c2c(O)cccc21"
+"Reactivity","Tox21_MSTI","","DTXSID3024449","DTXSID","C=CCNC(N)=S"
+"Reactivity","Tox21_MSTI","","DTXSID5023794","DTXSID","C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O"
+"Reactivity","Tox21_MSTI","","DTXSID9020617","DTXSID","C=CCc1ccc(O)c(OC)c1"
+"Reactivity","Tox21_MSTI","","DTXSID0022777","DTXSID","Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4020086","DTXSID","CC=Cc1ccc(OC)cc1"
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+"Reactivity","Tox21_MSTI","","DTXSID9025299","DTXSID","CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID0020810","DTXSID","S=c1[nH]cnc2[nH]cnc12"
+"Reactivity","Tox21_MSTI","","DTXSID4020616","DTXSID","CC12CCC(CC1)C(C)(C)O2"
+"Reactivity","Tox21_MSTI","","DTXSID0020369","DTXSID","CN(C)N=Nc1nc[nH]c1C(N)=O"
+"Reactivity","Tox21_MSTI","","DTXSID4020791","DTXSID","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC"
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+"Reactivity","Tox21_MSTI","","DTXSID8020917","DTXSID","NCCNc1cccc2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID0021121","DTXSID","N=C(N)NC(=N)NCCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID0043892","DTXSID","O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1"
+"Reactivity","Tox21_MSTI","","DTXSID0046989","DTXSID","N[C@H](Cc1c[nH]c2ccccc12)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID5045756","DTXSID","CCN1CCc2nc(N)oc2CC1"
+"Reactivity","Tox21_MSTI","","DTXSID4045763","DTXSID","COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID9045768","DTXSID","CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO"
+"Reactivity","Tox21_MSTI","","DTXSID3023471","DTXSID","CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C"
+"Reactivity","Tox21_MSTI","","DTXSID8045771","DTXSID","CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID8044204","DTXSID","COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C"
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+"Reactivity","Tox21_MSTI","","DTXSID1045798","DTXSID","O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O"
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+"Reactivity","Tox21_MSTI","","DTXSID4042622","DTXSID","Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1"
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+"Reactivity","Tox21_MSTI","","DTXSID2020347","DTXSID","CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID3041405","DTXSID","NC(=O)c1ccc([N+](=O)[O-])cc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID5023871","DTXSID","Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID6045820","DTXSID","CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID5045835","DTXSID","COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID0045838","DTXSID","NCCc1cc(O)c(O)cc1O"
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+"Reactivity","Tox21_MSTI","","DTXSID3045851","DTXSID","CCC(=O)c1c(O)cc(O)cc1O"
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+"Reactivity","Tox21_MSTI","","DTXSID6043913","DTXSID","COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID8045935","DTXSID","CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21"
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+"Reactivity","Tox21_MSTI","","DTXSID6045955","DTXSID","CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12"
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+"Reactivity","Tox21_MSTI","","DTXSID1045958","DTXSID","CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2"
+"Reactivity","Tox21_MSTI","","DTXSID5045960","DTXSID","O=C1c2ccccc2C(=O)c2c1ccc(O)c2O"
+"Reactivity","Tox21_MSTI","","DTXSID5045964","DTXSID","CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1"
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+"Reactivity","Tox21_MSTI","","DTXSID9023388","DTXSID","Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID5046019","DTXSID","OC[C@H]1O[C@@H](n2cnc3c(=S)cc[nH]c32)[C@H](O)[C@@H]1O"
+"Reactivity","Tox21_MSTI","","DTXSID5022986","DTXSID","CNC[C@H](O)c1ccc(O)c(O)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID4027991","DTXSID","CCCCCCCCCCCCCCCCO"
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+"Reactivity","Tox21_MSTI","","DTXSID4057849","DTXSID","CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID5057838","DTXSID","Nc1nc2ccccc2n1Cc1ccc(F)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1057741","DTXSID","CCc1cccc2c(CCO)c[nH]c12"
+"Reactivity","Tox21_MSTI","","DTXSID8049414","DTXSID","c1ccc2c(c1)CCc1ccccc1N2"
+"Reactivity","Tox21_MSTI","","DTXSID7057608","DTXSID","Oc1ccccc1-c1nnco1"
+"Reactivity","Tox21_MSTI","","DTXSID3057696","DTXSID","Oc1cccc2[nH]ccc12"
+"Reactivity","Tox21_MSTI","","DTXSID0057621","DTXSID","CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21"
+"Reactivity","Tox21_MSTI","","DTXSID9057636","DTXSID","CC(C)NC(=O)c1ccc(C=O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7051715","DTXSID","COC(=O)C=C(C)N"
+"Reactivity","Tox21_MSTI","","DTXSID9057846","DTXSID","O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O"
+"Reactivity","Tox21_MSTI","","DTXSID7057783","DTXSID","CCCC(CCC)(C(=O)OCC)C(=O)OCC"
+"Reactivity","Tox21_MSTI","","DTXSID4057687","DTXSID","CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
+"Reactivity","Tox21_MSTI","","DTXSID2057738","DTXSID","OC1(c2ccccc2)CCNCC1"
+"Reactivity","Tox21_MSTI","","DTXSID9057840","DTXSID","CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID3057854","DTXSID","Clc1ccc2c(c1)Nc1ccccc1S2"
+"Reactivity","Tox21_MSTI","","DTXSID8057645","DTXSID","COC(=O)c1nc(Cl)c(Cl)nc1N"
+"Reactivity","Tox21_MSTI","","DTXSID2057730","DTXSID","CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12"
+"Reactivity","Tox21_MSTI","","DTXSID7057812","DTXSID","Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1"
+"Reactivity","Tox21_MSTI","","DTXSID3057804","DTXSID","CC(=O)N1CCN(c2ccc(O)cc2)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID2057732","DTXSID","CCOC(=O)c1ccc(O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID6057667","DTXSID","O=C1Cc2cc(Cl)ccc2N1"
+"Reactivity","Tox21_MSTI","","DTXSID7057656","DTXSID","O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F"
+"Reactivity","Tox21_MSTI","","DTXSID5057709","DTXSID","CCCc1ncc(C(=O)O)s1"
+"Reactivity","Tox21_MSTI","","DTXSID7057787","DTXSID","CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1"
+"Reactivity","Tox21_MSTI","","DTXSID2057782","DTXSID","Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1"
+"Reactivity","Tox21_MSTI","","DTXSID3057802","DTXSID","Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2"
+"Reactivity","Tox21_MSTI","","DTXSID1057791","DTXSID","CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1"
+"Reactivity","Tox21_MSTI","","DTXSID4057768","DTXSID","CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID3057644","DTXSID","Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1057797","DTXSID","Cc1[nH]cnc1-c1ccc(Cl)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5057751","DTXSID","CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID2057655","DTXSID","C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21"
+"Reactivity","Tox21_MSTI","","DTXSID7057650","DTXSID","CC(C(=O)c1ccccc1)N(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID8057809","DTXSID","O=c1[nH]sc2cc(Cl)ccc12"
+"Reactivity","Tox21_MSTI","","DTXSID5057836","DTXSID","CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12"
+"Reactivity","Tox21_MSTI","","DTXSID0057679","DTXSID","O=c1[nH]c2ccccc2n1C1CCNCC1"
+"Reactivity","Tox21_MSTI","","DTXSID0057700","DTXSID","O=C1CCCc2c(O)cccc21"
+"Reactivity","Tox21_MSTI","","DTXSID4057714","DTXSID","O=C1Nc2cc(Cl)ccc2Oc2ccccc21"
+"Reactivity","Tox21_MSTI","","DTXSID4057681","DTXSID","CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID8057641","DTXSID","Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID9057684","DTXSID","O=Cc1ccc(O)c(O)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID9057765","DTXSID","CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID7057816","DTXSID","COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID8042002","DTXSID","Nc1ccc(C(=O)OCC(O)CO)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID8057693","DTXSID","O=C(O)c1ccccc1NCCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID2057657","DTXSID","CCC(=O)N(c1ccccc1)C1CCNCC1"
+"Reactivity","Tox21_MSTI","","DTXSID7052446","DTXSID","Cc1cc(O)c(C)c(C)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID9057713","DTXSID","COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1"
+"Reactivity","Tox21_MSTI","","DTXSID9057719","DTXSID","COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID0057750","DTXSID","O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID5057620","DTXSID","CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1"
+"Reactivity","Tox21_MSTI","","DTXSID6057611","DTXSID","COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2"
+"Reactivity","Tox21_MSTI","","DTXSID1057662","DTXSID","O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID5057753","DTXSID","CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID8044676","DTXSID","CCCCCCCCCCCCOCCO"
+"Reactivity","Tox21_MSTI","","DTXSID5057834","DTXSID","CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"
+"Reactivity","Tox21_MSTI","","DTXSID2057817","DTXSID","NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID2057603","DTXSID","CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O"
+"Reactivity","Tox21_MSTI","","DTXSID2042517","DTXSID","CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID6025309","DTXSID","CCOS(C)(=O)=O"
+"Reactivity","Tox21_MSTI","","DTXSID8021488","DTXSID","O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID8024658","DTXSID","BrCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID6020434","DTXSID","ClC/C=C/CCl"
+"Reactivity","Tox21_MSTI","","DTXSID7030307","DTXSID","Nc1cc(Cl)cc(Cl)c1"
+"Reactivity","Tox21_MSTI","","DTXSID3020099","DTXSID","COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3"
+"Reactivity","Tox21_MSTI","","DTXSID6022399","DTXSID","O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12"
+"Reactivity","Tox21_MSTI","","DTXSID9020875","DTXSID","CNN"
+"Reactivity","Tox21_MSTI","","DTXSID1021160","DTXSID","Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID5025447","DTXSID","ICCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID3026308","DTXSID","Cc1ccc(N)cc1C"
+"Reactivity","Tox21_MSTI","","DTXSID6020983","DTXSID","O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34"
+"Reactivity","Tox21_MSTI","","DTXSID4024646","DTXSID","Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID5024471","DTXSID","Nc1cc(Cl)c([N+](=O)[O-])cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID5020287","DTXSID","Cc1ccc(Cl)cc1N"
+"Reactivity","Tox21_MSTI","","DTXSID4021181","DTXSID","O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1"
+"Reactivity","Tox21_MSTI","","DTXSID0026547","DTXSID","Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1"
+"Reactivity","Tox21_MSTI","","DTXSID4023177","DTXSID","CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1"
+"Reactivity","Tox21_MSTI","","DTXSID1033876","DTXSID","BrCCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID7025633","DTXSID","Cc1ccc(N)cc1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID0022220","DTXSID","Oc1cc(Cl)c(Cl)c(Cl)c1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID0022010","DTXSID","CCCCCCCC/C=C\CCCCCCCCO"
+"Reactivity","Tox21_MSTI","","DTXSID9021132","DTXSID","Nc1ccc(Nc2ccccc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4027319","DTXSID","Cc1c(N)cccc1N"
+"Reactivity","Tox21_MSTI","","DTXSID1021823","DTXSID","Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID1026619","DTXSID","O=S(=O)(Cl)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID4020587","DTXSID","CCOC(=O)CBr"
+"Reactivity","Tox21_MSTI","","DTXSID3026304","DTXSID","Cc1cccc(N)c1C"
+"Reactivity","Tox21_MSTI","","DTXSID6027262","DTXSID","c1ccncc1"
+"Reactivity","Tox21_MSTI","","DTXSID3024574","DTXSID","NC(=O)Nc1nc2ccccc2[nH]1"
+"Reactivity","Tox21_MSTI","","DTXSID0024503","DTXSID","Nc1nc(-c2ccccc2)cs1"
+"Reactivity","Tox21_MSTI","","DTXSID1029679","DTXSID","Cl[Sn](Cl)(Cl)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID1025776","DTXSID","O=C1NC(=O)c2cc([N+](=O)[O-])ccc21"
+"Reactivity","Tox21_MSTI","","DTXSID6025149","DTXSID","CN(C)c1ccc(N)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7028013","DTXSID","CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O"
+"Reactivity","Tox21_MSTI","","DTXSID3020708","DTXSID","NNc1ccc(C(=O)O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5029762","DTXSID","CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID2021363","DTXSID","Cc1cccc(N)c1"
+"Reactivity","Tox21_MSTI","","DTXSID2024822","DTXSID","C[Si](C)(C)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID8026309","DTXSID","Cc1cc(C)cc(N)c1"
+"Reactivity","Tox21_MSTI","","DTXSID1022057","DTXSID","ClC=CCCl"
+"Reactivity","Tox21_MSTI","","DTXSID9025037","DTXSID","CCN(CC)c1cccc(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID8026931","DTXSID","CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID4024484","DTXSID","COc1cccc2sc(N)nc12"
+"Reactivity","Tox21_MSTI","","DTXSID5047877","DTXSID","CC[N+]1(C)CCCC1"
+"Reactivity","Tox21_MSTI","","DTXSID9020825","DTXSID","COc1cc2c(cc1N)oc1ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID5021463","DTXSID","CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-]"
+"Reactivity","Tox21_MSTI","","DTXSID1025724","DTXSID","CC(=O)c1ccc([N+](=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID0020153","DTXSID","ClCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID7025180","DTXSID","O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4026139","DTXSID","S=C(Nc1ccccc1)Nc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID3025338","DTXSID","O=CNc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID8021222","DTXSID","ON=C1C=CC(=NO)C=C1"
+"Reactivity","Tox21_MSTI","","DTXSID4024771","DTXSID","O=C(O)c1ccccc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID5026207","DTXSID","Oc1ccc(Cl)c(Cl)c1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID1033163","DTXSID","O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID1025431","DTXSID","Oc1cccc(Nc2ccccc2)c1"
+"Reactivity","Tox21_MSTI","","DTXSID9020241","DTXSID","COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID5024978","DTXSID","O=C(O)c1cc(Cl)ccc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID8025703","DTXSID","S=C=Nc1cccc2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID9022079","DTXSID","Oc1c(Br)c(Br)c(Br)c(Br)c1Br"
+"Reactivity","Tox21_MSTI","","DTXSID9025580","DTXSID","C=CCOC(=O)COCCC(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID8025331","DTXSID","O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID9020538","DTXSID","c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7024956","DTXSID","CCC(C)Nc1ccc(NC(C)CC)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6026115","DTXSID","c1ccc2c(c1)CCNC2"
+"Reactivity","Tox21_MSTI","","DTXSID0025315","DTXSID","CCN(Cc1ccccc1)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID5020071","DTXSID","Nc1ccc(-c2ccccc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID8026305","DTXSID","Cc1ccc(N)c(C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID6025725","DTXSID","Nc1cccc([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID1027970","DTXSID","CC(C)(O)CCCC1=CCC(C=O)CC1"
+"Reactivity","Tox21_MSTI","","DTXSID1021168","DTXSID","CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2"
+"Reactivity","Tox21_MSTI","","DTXSID3022956","DTXSID","CCN(CC)C(=S)[S-]"
+"Reactivity","Tox21_MSTI","","DTXSID7022128","DTXSID","C=C(C)C(=O)OCCO"
+"Reactivity","Tox21_MSTI","","DTXSID6023028","DTXSID","CC(O)(P(=O)(O)O)P(=O)(O)O"
+"Reactivity","Tox21_MSTI","","DTXSID2025139","DTXSID","CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID6025854","DTXSID","ClSC(Cl)(Cl)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID2026527","DTXSID","Cc1cc(S(=O)(=O)O)c(N)cc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID9026631","DTXSID","O=C(Cl)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID0026676","DTXSID","O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1026902","DTXSID","CCCCCCCCCCCCCCCCCC[N+](C)(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID2026941","DTXSID","O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID8027034","DTXSID","O=[N+]([O-])C(CO)(CO)CO"
+"Reactivity","Tox21_MSTI","","DTXSID6027052","DTXSID","CC(C)(C)c1cccc(C(C)(C)C)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID2027175","DTXSID","O=C1CCCc2ccccc21"
+"Reactivity","Tox21_MSTI","","DTXSID4027494","DTXSID","Cc1cccc(N)c1N"
+"Reactivity","Tox21_MSTI","","DTXSID0027515","DTXSID","C1=CCC2CC=CC2C1"
+"Reactivity","Tox21_MSTI","","DTXSID3028001","DTXSID","CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1029120","DTXSID","Oc1ccc(-c2ccc(O)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID2029662","DTXSID","CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC"
+"Reactivity","Tox21_MSTI","","DTXSID5029683","DTXSID","O=S(=O)(O)O"
+"Reactivity","Tox21_MSTI","","DTXSID6029707","DTXSID","O=S(=O)(Cl)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID2020054","DTXSID","CCn1c2ccccc2c2cc(N)ccc21"
+"Reactivity","Tox21_MSTI","","DTXSID0020157","DTXSID","NNCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID7020398","DTXSID","COc1ccc(N)cc1N"
+"Reactivity","Tox21_MSTI","","DTXSID3020598","DTXSID","O=S1(=O)OCCO1"
+"Reactivity","Tox21_MSTI","","DTXSID8020709","DTXSID","NNc1ccc(C(=O)O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4020826","DTXSID","COc1cccc(O)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID7020922","DTXSID","Nc1ccc2ccccc2c1S(=O)(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID1020984","DTXSID","O=[N+]([O-])c1ccc2ncccc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID8021191","DTXSID","Nc1ccc2cc3ccc(N)cc3nc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID2021365","DTXSID","Cc1ccc(N)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID2021448","DTXSID","Cc1ccc(N)c(C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID7021493","DTXSID","CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O"
+"Reactivity","Tox21_MSTI","","DTXSID8021563","DTXSID","Oc1cc(O)c(Cl)cc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID0021620","DTXSID","CC(C)CC#N"
+"Reactivity","Tox21_MSTI","","DTXSID4021684","DTXSID","CCCCCCCCCCCCC(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID0034192","DTXSID","C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O"
+"Reactivity","Tox21_MSTI","","DTXSID4022523","DTXSID","CCCCCCCOC(=O)c1ccc(O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6038875","DTXSID","COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID5047904","DTXSID","CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC"
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+"Reactivity","Tox21_MSTI","","DTXSID8047923","DTXSID","CCCCCCCCCCCCCCCCn1cc[n+](C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID5026124","DTXSID","CN(C)c1ccc(N(C)C)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6021874","DTXSID","CCCBr"
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+"Reactivity","Tox21_MSTI","","DTXSID2020139","DTXSID","c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"
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+"Reactivity","Tox21_MSTI","","DTXSID0047953","DTXSID","CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC"
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+"Reactivity","Tox21_MSTI","","DTXSID6025486","DTXSID","CC(C)NCC(O)c1ccc(O)c(O)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID0020284","DTXSID","Nc1ccc(N)c(Cl)c1"
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+"Reactivity","Tox21_MSTI","","DTXSID8020123","DTXSID","c1ccc(N=Nc2ccccc2)cc1"
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+"Reactivity","Tox21_MSTI","","DTXSID4024270","DTXSID","CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1"
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+"Reactivity","Tox21_MSTI","","DTXSID8024280","DTXSID","CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1"
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+"Reactivity","Tox21_MSTI","","DTXSID4024066","DTXSID","O=[N+]([O-])c1ccccc1[N+](=O)[O-]"
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+"Reactivity","Tox21_MSTI","","DTXSID1044932","DTXSID","CC(C)c1ccc(S(=O)(=O)O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5044992","DTXSID","CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID5044817","DTXSID","CC1C2CC(CC2C2CCCC(O)C2)C1(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID6044856","DTXSID","CCOC(=O)NCCC[Si](OCC)(OCC)OCC"
+"Reactivity","Tox21_MSTI","","DTXSID6044800","DTXSID","CCCCN(CCCC)C(=S)[S-]"
+"Reactivity","Tox21_MSTI","","DTXSID9044794","DTXSID","CC1(CO)CN(c2ccccc2)NC1=O"
+"Reactivity","Tox21_MSTI","","DTXSID0044787","DTXSID","O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID3044881","DTXSID","COC(=O)NCCC[Si](OC)(OC)OC"
+"Reactivity","Tox21_MSTI","","DTXSID5020815","DTXSID","CC1CN1P(=O)(N1CC1C)N1CC1C"
+"Reactivity","Tox21_MSTI","","DTXSID4028040","DTXSID","CCC(CC)Nc1ccc(C)c(C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID8044963","DTXSID","CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1"
+"Reactivity","Tox21_MSTI","","DTXSID4047092","DTXSID","CC/C=C\CC1=C(C)CCC1=O"
+"Reactivity","Tox21_MSTI","","DTXSID1047104","DTXSID","CC/C=C\CC/C=C/C=O"
+"Reactivity","Tox21_MSTI","","DTXSID8041117","DTXSID","CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O"
+"Reactivity","Tox21_MSTI","","DTXSID0034518","DTXSID","CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1"
+"Reactivity","Tox21_MSTI","","DTXSID8042399","DTXSID","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1"
+"Reactivity","Tox21_MSTI","","DTXSID6021822","DTXSID","CC(C)N(CCO)C(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID8020337","DTXSID","CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID5020948","DTXSID","O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1"
+"Reactivity","Tox21_MSTI","","DTXSID7044718","DTXSID","COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1021081","DTXSID","O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID3025209","DTXSID","O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21"
+"Reactivity","Tox21_MSTI","","DTXSID5020368","DTXSID","COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7042140","DTXSID","Cc1cccc(NC(=S)N(C)C)c1"
+"Reactivity","Tox21_MSTI","","DTXSID3044542","DTXSID","CC(C)=CCCC(C)=CC=NO"
+"Reactivity","Tox21_MSTI","","DTXSID2044713","DTXSID","Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccccc1C(F)(F)F"
+"Reactivity","Tox21_MSTI","","DTXSID9042203","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID9032535","DTXSID","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1"
+"Reactivity","Tox21_MSTI","","DTXSID0041850","DTXSID","COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID3034531","DTXSID","CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
+"Reactivity","Tox21_MSTI","","DTXSID5037527","DTXSID","CCOc1ccc(NC(=O)OC(C)C)cc1OCC"
+"Reactivity","Tox21_MSTI","","DTXSID9032406","DTXSID","CCOP(=O)([O-])C(N)=O"
+"Reactivity","Tox21_MSTI","","DTXSID5044520","DTXSID","CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1"
+"Reactivity","Tox21_MSTI","","DTXSID3041611","DTXSID","CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O"
+"Reactivity","Tox21_MSTI","","DTXSID0041646","DTXSID","CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID1040740","DTXSID","Cn1sccc1=O"
+"Reactivity","Tox21_MSTI","","DTXSID9044582","DTXSID","Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C"
+"Reactivity","Tox21_MSTI","","DTXSID4034576","DTXSID","O=C(CBr)c1ccc(O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID8023216","DTXSID","N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID5023378","DTXSID","NC[C@H](O)c1ccc(O)c(O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID2034968","DTXSID","NC(=S)NC(N)=S"
+"Reactivity","Tox21_MSTI","","DTXSID2041200","DTXSID","CC(CN=Cc1ccccc1O)N=Cc1ccccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID3024944","DTXSID","N#CCCC(Br)(C#N)CBr"
+"Reactivity","Tox21_MSTI","","DTXSID4041656","DTXSID","O=C(O)c1cc(Br)c(O)c(Br)c1"
+"Reactivity","Tox21_MSTI","","DTXSID2044715","DTXSID","CC1(C)Cc2cccc(N)c2O1"
+"Reactivity","Tox21_MSTI","","DTXSID4044668","DTXSID","CC1=Nc2ccc3ccccc3c2C1(C)C"
+"Reactivity","Tox21_MSTI","","DTXSID8044751","DTXSID","Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O"
+"Reactivity","Tox21_MSTI","","DTXSID6042157","DTXSID","CON(C)C(=O)Nc1ccc(Br)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7026499","DTXSID","NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5037739","DTXSID","Oc1ccc(Nc2ccccc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6038877","DTXSID","COc1ccccc1NC(=O)c1cc2ccccc2cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID8040723","DTXSID","O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID0027981","DTXSID","CC(C)(C)c1n[nH]c(=S)n(N)c1=O"
+"Reactivity","Tox21_MSTI","","DTXSID9040714","DTXSID","Cc1cc(C)c(N)c(Cl)c1"
+"Reactivity","Tox21_MSTI","","DTXSID5044738","DTXSID","CCOC(=O)C1=NN(c2ccccc2)C(=O)C1"
+"Reactivity","Tox21_MSTI","","DTXSID5037571","DTXSID","COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6035285","DTXSID","C/C=C\C/C=C/CCCCCCCCOC(C)=O"
+"Reactivity","Tox21_MSTI","","DTXSID5040708","DTXSID","CCCCCCc1ccc(N)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID3032389","DTXSID","CC(C)=CCCC(C)=CCCC(C)=CCO"
+"Reactivity","Tox21_MSTI","","DTXSID8044464","DTXSID","O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21"
+"Reactivity","Tox21_MSTI","","DTXSID8044412","DTXSID","CC1CN(c2ccccc2)NC1=O"
+"Reactivity","Tox21_MSTI","","DTXSID5041439","DTXSID","Cc1ccc2c(c1)C(=O)c1ccccc1C2=O"
+"Reactivity","Tox21_MSTI","","DTXSID2044395","DTXSID","CCCCCCCCCCCCBr"
+"Reactivity","Tox21_MSTI","","DTXSID1044437","DTXSID","Nc1cc(N)cc(C(=O)O)c1"
+"Reactivity","Tox21_MSTI","","DTXSID4044452","DTXSID","BrCCCCCCBr"
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+"Reactivity","Tox21_MSTI","","DTXSID8044381","DTXSID","O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7040990","DTXSID","N#CC(C#N)=NNc1cccc(Cl)c1"
+"Reactivity","Tox21_MSTI","","DTXSID9044370","DTXSID","CCCCNc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID5021330","DTXSID","OC[P+](CO)(CO)CO"
+"Reactivity","Tox21_MSTI","","DTXSID7044473","DTXSID","O=S(=O)(O)c1ccc(Cl)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4040767","DTXSID","O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O"
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+"Reactivity","Tox21_MSTI","","DTXSID3020673","DTXSID","CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID0038881","DTXSID","O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID4040343","DTXSID","O=C(CBr)OCc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID4042418","DTXSID","CCCCCCCCCCCCCOS(=O)(=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID7044398","DTXSID","C(=CC=Nc1ccccc1)C=CNc1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID7031531","DTXSID","CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID9044459","DTXSID","Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br"
+"Reactivity","Tox21_MSTI","","DTXSID3041661","DTXSID","N#Cc1ccccc1O"
+"Reactivity","Tox21_MSTI","","DTXSID3021938","DTXSID","CCCCCCCCBr"
+"Reactivity","Tox21_MSTI","","DTXSID4044379","DTXSID","[Au+3]"
+"Reactivity","Tox21_MSTI","","DTXSID8044414","DTXSID","Nc1cc(C(=O)O)ccc1Cl"
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+"Reactivity","Tox21_MSTI","","DTXSID5022279","DTXSID","CC(C)c1cccc(C(C)C)c1N"
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+"Reactivity","Tox21_MSTI","","DTXSID3044463","DTXSID","C=C[Si](OCC)(OCC)OCC"
+"Reactivity","Tox21_MSTI","","DTXSID2036827","DTXSID","Nc1ccc(-c2ccc(N)c(N)c2)cc1N"
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+"Reactivity","Tox21_MSTI","","DTXSID7044390","DTXSID","CNC(=S)NN"
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+"Reactivity","Tox21_MSTI","","DTXSID5020239","DTXSID","CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"
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+"Reactivity","Tox21_MSTI","","DTXSID4041783","DTXSID","NC(=S)c1c(Cl)cccc1Cl"
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+"Reactivity","Tox21_MSTI","","DTXSID5035589","DTXSID","CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC"
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+"Reactivity","Tox21_MSTI","","DTXSID5047037","DTXSID","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F"
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+"Reactivity","Tox21_MSTI","","DTXSID9047041","DTXSID","C=CCO/N=C(\CCC)C1C(=O)[CH-]C(C)(C)C(C(=O)OC)C1=O"
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+"Reactivity","Tox21_MSTI","","DTXSID6040745","DTXSID","CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O"
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+"Reactivity","Tox21_MSTI","","DTXSID2032342","DTXSID","Cc1ccc2nc3sc(=O)sc3nc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID1025512","DTXSID","CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5044233","DTXSID","CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O"
+"Reactivity","Tox21_MSTI","","DTXSID5044605","DTXSID","CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O"
+"Reactivity","Tox21_MSTI","","DTXSID7052319","DTXSID","Nc1ccc(Cl)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID9051662","DTXSID","Cn1[nH]nnc1=S"
+"Reactivity","Tox21_MSTI","","DTXSID7052735","DTXSID","BrCC(Br)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID6034762","DTXSID","Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID6044480","DTXSID","CC(C)=NNC(N)=S"
+"Reactivity","Tox21_MSTI","","DTXSID8034372","DTXSID","CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12"
+"Reactivity","Tox21_MSTI","","DTXSID4052554","DTXSID","O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O"
+"Reactivity","Tox21_MSTI","","DTXSID7052288","DTXSID","O=C1Cc2ccccc2C1"
+"Reactivity","Tox21_MSTI","","DTXSID7052529","DTXSID","C=Cc1ccc(O)c(OC)c1"
+"Reactivity","Tox21_MSTI","","DTXSID4034788","DTXSID","COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1"
+"Reactivity","Tox21_MSTI","","DTXSID3034458","DTXSID","CCSC(C)CC1CC(=O)C(C(CC)=NOC/C=C/Cl)=C(O)C1"
+"Reactivity","Tox21_MSTI","","DTXSID0038839","DTXSID","N#Cc1cc([N+](=O)[O-])ccc1N"
+"Reactivity","Tox21_MSTI","","DTXSID8034823","DTXSID","CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2"
+"Reactivity","Tox21_MSTI","","DTXSID2051631","DTXSID","O=C(Cl)OCCOC(=O)Cl"
+"Reactivity","Tox21_MSTI","","DTXSID6021450","DTXSID","CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID7052577","DTXSID","N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O"
+"Reactivity","Tox21_MSTI","","DTXSID1034973","DTXSID","CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O"
+"Reactivity","Tox21_MSTI","","DTXSID6040371","DTXSID","CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1"
+"Reactivity","Tox21_MSTI","","DTXSID9021344","DTXSID","Nc1ccc(Sc2ccc(N)cc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID0026098","DTXSID","O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl"
+"Reactivity","Tox21_MSTI","","DTXSID3025881","DTXSID","Nc1ccccc1N"
+"Reactivity","Tox21_MSTI","","DTXSID9022312","DTXSID","CCCCCCCCc1ccc(O)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID1020807","DTXSID","Sc1nc2ccccc2s1"
+"Reactivity","Tox21_MSTI","","DTXSID1025221","DTXSID","CC(C)C(C)(C)C(C)(C)C(C)(C)S"
+"Reactivity","Tox21_MSTI","","DTXSID6024460","DTXSID","Nc1ccc(N=Nc2ccccc2)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID5025730","DTXSID","O=[N+]([O-])c1c2ccccc2cc2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID4020957","DTXSID","Nc1ccc(N)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID6020064","DTXSID","Nc1ccc(O)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID9020295","DTXSID","Nc1ccc(Cl)cc1"
+"Reactivity","Tox21_MSTI","","DTXSID9024065","DTXSID","O=[N+]([O-])c1cccc([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID9024489","DTXSID","Cc1ccc(N)cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID4027236","DTXSID","Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID1020063","DTXSID","Nc1ccc([N+](=O)[O-])cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID3020916","DTXSID","Nc1cccc2c(N)cccc12"
+"Reactivity","Tox21_MSTI","","DTXSID3024657","DTXSID","OCCCBr"
+"Reactivity","Tox21_MSTI","","DTXSID3032751","DTXSID","N=C1NC(=N)c2cc3ccccc3cc21"
+"Reactivity","Tox21_MSTI","","DTXSID3024491","DTXSID","Nc1nc2ccc([N+](=O)[O-])cc2s1"
+"Reactivity","Tox21_MSTI","","DTXSID7032424","DTXSID","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID2026232","DTXSID","CCCC(=O)c1cc(O)c(O)cc1O"
+"Reactivity","Tox21_MSTI","","DTXSID7031458","DTXSID","OCc1c[nH]c2ccccc12"
+"Reactivity","Tox21_MSTI","","DTXSID9025164","DTXSID","O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1"
+"Reactivity","Tox21_MSTI","","DTXSID7025421","DTXSID","O=C(NO)c1ccccc1"
+"Reactivity","Tox21_MSTI","","DTXSID0021339","DTXSID","S=P(N1CC1)(N1CC1)N1CC1"
+"Reactivity","Tox21_MSTI","","DTXSID5037579","DTXSID","CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1"
+"Reactivity","Tox21_MSTI","","DTXSID1022217","DTXSID","COc1cc(OC)c(OC)cc1C=O"
+"Reactivity","Tox21_MSTI","","DTXSID8035180","DTXSID","C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O"
+"Reactivity","Tox21_MSTI","","DTXSID8024238","DTXSID","CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]"
+"Reactivity","Tox21_MSTI","","DTXSID3031864","DTXSID","O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
+"Reactivity","Tox21_MSTI","","DTXSID5020607","DTXSID","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC"
+"Reactivity","Tox21_MSTI","","DTXSID0032520","DTXSID","CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1"