SMILES large_string | qed float32 | SPS float32 | MolWt float32 | BalabanJ float32 | TPSA float32 | FractionCSP3 float32 | HeavyAtomCount int32 | NumAromaticRings int32 | NumHAcceptors int32 | NumHDonors int32 | NumRotatableBonds int32 | RingCount int32 | MolLogP float32 | MolMR float32 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC(Br)=CC=C1S(=O)(=O)NCCSCC1=C(Cl)C=CC=C1Cl | 0.502775 | 11.68 | 483.279999 | 1.908791 | 46.169998 | 0.294118 | 25 | 2 | 3 | 1 | 8 | 2 | 5.53 | 111.332497 |
CC1=CC=CC(C(CNC2CCOCC2)N(C)C)=C1 | 0.881441 | 18.736841 | 262.397003 | 1.956942 | 24.5 | 0.625 | 19 | 1 | 3 | 1 | 5 | 2 | 2.36632 | 79.450699 |
C[C@@H]1[C@H](C(=O)N2C[C@H]3CCN(CC4=NSC(N(C)C)=N4)C[C@H]32)CCN1C | 0.77847 | 32.384617 | 378.54599 | 1.358392 | 55.810001 | 0.833333 | 26 | 1 | 7 | 0 | 4 | 4 | 0.977 | 103.32 |
CCC1=NOC(C)=C1CNC(=O)C1=CN(C2=CC=CC=C2)N=C1 | 0.786064 | 10.695652 | 310.356995 | 1.695571 | 72.949997 | 0.235294 | 23 | 3 | 5 | 1 | 5 | 3 | 2.66112 | 85.352203 |
OC1(C2CC2)CN(CC2=CC=C(F)C(F)=C2)C1 | 0.870754 | 23.470589 | 239.264999 | 1.593873 | 23.469999 | 0.538462 | 17 | 1 | 2 | 1 | 3 | 3 | 1.9215 | 59.3088 |
CCN1CCN(C[C@@](N)(CC2CCC2)C(=O)O)CC1 | 0.738627 | 25.789474 | 269.389008 | 1.870374 | 69.800003 | 0.928571 | 19 | 0 | 4 | 2 | 6 | 2 | 0.5962 | 75.0662 |
CC1=CC=C(N)C=C1.O=P([O-])([O-])OC1=CNC2=CC=C(Br)C(Cl)=C12 | 0.47683 | 11.041667 | 431.609985 | 0 | 114.230003 | 0.066667 | 24 | 3 | 5 | 2 | 2 | 3 | 3.36852 | 94.834602 |
O=C(N[C@H]1CCN2C=NN=C2C1)[C@H]1CC(F)(F)CCN1 | 0.808031 | 28.700001 | 285.298004 | 1.570832 | 71.839996 | 0.75 | 20 | 1 | 5 | 2 | 2 | 3 | 0.0964 | 66.245399 |
CC1=CC2=C(C=C1NS(=O)(=O)C1=CC=C3NC(=O)C4=C3C1=CC=C4)C1=C(CC(C)(C)CC1=O)O2 | 0.412673 | 16.67647 | 474.537994 | 1.468036 | 105.480003 | 0.230769 | 34 | 4 | 5 | 2 | 3 | 6 | 5.41602 | 130.093201 |
C[C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN1CC1=CN=CC=C1Cl | 0.8186 | 27.375 | 351.877991 | 1.604068 | 45.669998 | 0.666667 | 24 | 1 | 4 | 0 | 2 | 3 | 3.4222 | 93.905998 |
CCCCN[C@H](C)[C@H]1CCCCN1C(=O)C1=CN(C)N=C1CC | 0.786025 | 19.826086 | 320.480988 | 2.115049 | 50.16 | 0.777778 | 23 | 1 | 4 | 1 | 7 | 2 | 2.7554 | 93.634201 |
NC[C@H]1CC[C@H](C(=O)N[C@H]2CCN(C(N)=O)C2)CC1 | 0.672205 | 31.210526 | 268.360992 | 1.745931 | 101.449997 | 0.846154 | 19 | 0 | 3 | 3 | 3 | 2 | 0.0207 | 72.206497 |
O=S(=O)(Cl)[C@@H]1C[C@@H]1C1=CC=CC=C1 | 0.710064 | 27.153847 | 216.688995 | 2.179737 | 34.139999 | 0.333333 | 13 | 1 | 2 | 0 | 2 | 2 | 2.1111 | 52.360802 |
CC1=CN=C(CNCC[C@@H](C)NC(=O)C2=C(C)SC(C)=C2)O1 | 0.769488 | 12.363636 | 321.446014 | 1.69928 | 67.160004 | 0.5 | 22 | 2 | 5 | 2 | 7 | 2 | 2.95956 | 88.284897 |
CC1=NC(C)=C(C2=NN=C(N(C)CC3=NN(C4=CC=CC=C4)N=C3)N2C)O1 | 0.536498 | 11.111111 | 364.412994 | 1.550384 | 90.690002 | 0.277778 | 27 | 4 | 9 | 0 | 5 | 4 | 2.30404 | 99.440002 |
C[C@H]1CCN(C(=O)C2(C3(N)CC3)CC2)C[C@@H]1CO | 0.778114 | 36.277779 | 252.358002 | 1.701037 | 66.559998 | 0.928571 | 18 | 0 | 3 | 2 | 3 | 3 | 0.7348 | 68.756203 |
COC(=O)[C@H](CN)N(C)C[C@]12C[C@H](C[C@@H](C)O1)C2 | 0.720273 | 36.055557 | 256.346008 | 1.939933 | 64.790001 | 0.923077 | 18 | 0 | 5 | 1 | 5 | 3 | 0.3761 | 68.107399 |
CN(C[C@H]1CCN1C)C(=O)N1CCC[C@@H](CC(=O)O)C1 | 0.833401 | 27 | 283.372009 | 1.822768 | 64.089996 | 0.857143 | 20 | 0 | 3 | 1 | 4 | 2 | 0.929 | 75.610802 |
C#CCC(NN)C1CCCC1 | 0.359964 | 21.454546 | 152.240997 | 2.344368 | 38.049999 | 0.777778 | 11 | 0 | 2 | 2 | 3 | 1 | 1.0318 | 46.5191 |
COC1=CC(NC(=O)N(CC2=CC=CC(OS(=O)(=O)C3=CC=CC(C(F)(F)F)=C3)=C2)CC2=CC=CO2)=CC(OC)=C1 | 0.215572 | 11.536586 | 590.575989 | 1.556214 | 107.309998 | 0.178571 | 41 | 4 | 7 | 1 | 10 | 4 | 6.3176 | 142.219498 |
CCC(O)(CC)CNC(=O)C(C)(N)C1CC1 | 0.628643 | 20.3125 | 228.335999 | 2.453387 | 75.349998 | 0.916667 | 16 | 0 | 3 | 3 | 6 | 1 | 0.7811 | 63.857899 |
COC1=CC=C2C(=C1)C=CN2C(C)C(=O)NC1=CC=CC=C1 | 0.793943 | 12.090909 | 294.354004 | 1.852036 | 43.259998 | 0.166667 | 22 | 3 | 3 | 1 | 4 | 3 | 3.8496 | 88.272697 |
CN1C=NC2=C(F)C(NC3=CC=C(I)C=C3F)=C(C(=O)NO)C=C21.Cl.O=C(O)C(F)(F)F | 0.154949 | 10.625 | 594.661987 | 0.000001 | 116.480003 | 0.117647 | 32 | 3 | 6 | 4 | 3 | 3 | 4.3738 | 113.263199 |
CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)C=CC=C12 | 0.312773 | 26.105263 | 539.786011 | 0.975963 | 78.510002 | 0.645161 | 38 | 2 | 4 | 2 | 13 | 6 | 5.8573 | 154.780197 |
CNC(=O)[C@@H]1CCCN1C1=CC=NC(F)=C1 | 0.758722 | 19.875 | 223.251007 | 2.226467 | 45.23 | 0.454545 | 16 | 1 | 3 | 1 | 2 | 2 | 0.9355 | 58.6297 |
CCC1(CC)CC(NC(=O)N[C@@H](CCO)C(=O)O)CCO1 | 0.557659 | 22.333334 | 302.371002 | 2.516949 | 107.889999 | 0.857143 | 21 | 0 | 4 | 4 | 7 | 1 | 0.859 | 77.081001 |
CCCC(=O)C(C(=O)CC(C)C)C(=O)NC1=CCCC=C1 | 0.699311 | 15.523809 | 291.390991 | 2.810369 | 63.240002 | 0.588235 | 21 | 0 | 3 | 1 | 8 | 1 | 2.9371 | 82.466698 |
C[C@@H]1CN[C@@H](C(=O)N2CC[C@@H](C)[C@@H](F)C2)CN1 | 0.688528 | 39.117645 | 243.326004 | 1.872854 | 44.369999 | 0.916667 | 17 | 0 | 3 | 2 | 1 | 2 | 0.1428 | 64.512398 |
N#CC1=C(NC(=O)C2=CC=C(C3=NC=NN3)C=C2)NN=C1N1CCOCC1 | 0.631705 | 13.962963 | 364.368988 | 1.509444 | 135.610001 | 0.235294 | 27 | 3 | 7 | 3 | 4 | 4 | 1.15538 | 96.106598 |
CB1OOB(C)O1 | 0.320958 | 21.428572 | 99.691002 | 2.257153 | 27.690001 | 1 | 7 | 0 | 3 | 0 | 0 | 1 | 0.2008 | 26.490999 |
CS(=O)(=O)[C@@H](C1=NN=C(C=CC(=O)O)O1)C1CC1 | 0.783698 | 18.055555 | 272.282013 | 2.248977 | 110.360001 | 0.5 | 18 | 1 | 6 | 1 | 5 | 2 | 0.6631 | 61.2766 |
CC(C)C1([C@@H](CN)N2C[C@@H](N(C)C(=O)OC(C)(C)C)C3(CC3)C2)CC1 | 0.826821 | 28.24 | 351.535004 | 1.722775 | 58.799999 | 0.95 | 25 | 0 | 4 | 1 | 5 | 3 | 3.0812 | 100.372398 |
CCNC(=O)NC(=O)COC(=O)[C@H]1CCCN1C1=CC=C(C2=NNN=N2)C=C1 | 0.597804 | 15.892858 | 387.399994 | 1.569121 | 142.199997 | 0.411765 | 28 | 2 | 8 | 3 | 6 | 3 | 0.2244 | 98.156097 |
CC1(C)C2=CC(C3=C4C=CC=CC4=C(C4=CC=CN=C4)C4=CC=CC=C34)=CC=C2N(C2=CC=CC=C2)C2=NC=CC=C21 | 0.209202 | 13.619047 | 539.682007 | 1.434335 | 29.02 | 0.076923 | 42 | 7 | 3 | 0 | 3 | 8 | 10.2261 | 174.727005 |
COC1=CC=C(NC(=O)C(C2=CC=C(O)C=C2)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C=C1 | 0.290805 | 12.552631 | 530.578003 | 2.470735 | 180.520004 | 0.384615 | 38 | 2 | 8 | 5 | 11 | 2 | 1.6702 | 138.239395 |
C=C(C)C(C)(C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)C1=NC=C(OC)C=C1F | 0.803518 | 24.037037 | 375.444 | 1.766445 | 71.529999 | 0.55 | 27 | 1 | 4 | 1 | 5 | 3 | 2.6933 | 98.869202 |
CN1C[C@H](CNC2(C)CCOCC2)OC1=O | 0.768083 | 29.25 | 228.292007 | 1.764245 | 50.799999 | 0.909091 | 16 | 0 | 4 | 1 | 3 | 2 | 0.5957 | 59.359699 |
CC1=C(C(F)(F)F)C=CN=C1I | 0.527753 | 11.75 | 287.022003 | 3.262319 | 12.89 | 0.285714 | 12 | 1 | 1 | 0 | 0 | 1 | 3.01342 | 46.693001 |
O=C(O)[C@]1(NC[C@H](F)[C@@H]2CCOC2)CCN[C@@H]2C[C@@H]21 | 0.664699 | 42.684212 | 272.320007 | 1.60449 | 70.589996 | 0.923077 | 19 | 0 | 4 | 3 | 5 | 3 | 0.1558 | 66.7062 |
OCC1=CC=CC2=C1OC(C1=CC=CC=C1)=C2 | 0.721189 | 10.882353 | 224.259003 | 2.204503 | 33.369999 | 0.066667 | 17 | 3 | 2 | 1 | 2 | 3 | 3.5921 | 67.5728 |
CC(C)c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCN2CCN(c3ccc(C(=O)NC4CCCC(Oc5ccc(C#N)c(Cl)c5)CCC4)cc3)CC2)C(C)(C)C)cc1 | 0.131816 | 21.661539 | 910.601013 | 0.923614 | 167.339996 | 0.54902 | 65 | 3 | 9 | 4 | 14 | 6 | 7.11748 | 253.850403 |
COC(C)(C)CNC(=O)[C@H]1CC12CC(N)C2 | 0.739695 | 37 | 226.320007 | 1.746648 | 64.349998 | 0.916667 | 16 | 0 | 3 | 2 | 4 | 2 | 0.655 | 61.847099 |
COC1=CC=CC(NC2=NN3C(NC4CCC(O)CC4)=CC=CC3=N2)=N1 | 0.647835 | 20.076923 | 354.414001 | 1.546524 | 96.599998 | 0.388889 | 26 | 3 | 8 | 3 | 5 | 4 | 2.5919 | 98.944199 |
NC(=O)C1=CC=C(NC(=O)C2=CC=C(CNC(=O)C(F)(F)F)O2)C=C1Cl | 0.728235 | 11.076923 | 389.71701 | 2.006529 | 114.43 | 0.133333 | 26 | 2 | 4 | 3 | 5 | 2 | 2.4627 | 84.532799 |
C1=C(CN[C@@H]2CCCNC2)N=C(C2CC2)S1 | 0.839101 | 25.875 | 237.371994 | 1.48661 | 36.950001 | 0.75 | 16 | 1 | 4 | 2 | 4 | 3 | 1.8621 | 66.820396 |
CON(CC(C)(C)C)S(=O)(=O)C1=C(C)NC(=O)S1 | 0.849954 | 13.222222 | 294.39801 | 3.193808 | 79.470001 | 0.7 | 18 | 1 | 5 | 1 | 4 | 1 | 1.34302 | 70.032501 |
C[C@@H]1CSCCCN1[C@H]1CNCCOC1 | 0.720109 | 35.799999 | 230.376999 | 1.922749 | 24.5 | 1 | 15 | 0 | 4 | 1 | 1 | 2 | 0.8022 | 65.5867 |
CC1=CC=C(N)C(OC[C@@]23CCO[C@H]2CNC3)=N1 | 0.826179 | 30.388889 | 249.313995 | 1.721475 | 69.400002 | 0.615385 | 18 | 1 | 5 | 2 | 3 | 3 | 0.72952 | 68.5411 |
CC(C)(C)OC(=O)NCCOC1=CC=C(C2=NN3C(C4=CN=C(N)C(C(F)(F)F)=C4)=CN=C3C=C2)C=C1 | 0.349336 | 11.945946 | 514.507996 | 1.475139 | 116.660004 | 0.28 | 37 | 4 | 8 | 2 | 6 | 4 | 4.9628 | 130.800095 |
CC(C)[C@H](C)CN(C)C(=O)C1=NC=NC=C1Br | 0.858391 | 12.588235 | 300.200012 | 2.739274 | 46.09 | 0.583333 | 17 | 1 | 3 | 0 | 4 | 1 | 2.6032 | 70.694504 |
CNCCN(C)C(=O)C1=CC(=O)C2=CC=CC=C2N1 | 0.854049 | 10.631579 | 259.30899 | 2.351045 | 65.199997 | 0.285714 | 19 | 2 | 3 | 2 | 4 | 2 | 0.8195 | 75.455902 |
CC[C@@H]1C[C@H]1CNC(=O)NC[C@@H]1CCOC1 | 0.743568 | 32.4375 | 226.320007 | 1.508842 | 50.360001 | 0.916667 | 16 | 0 | 2 | 2 | 5 | 2 | 1.3682 | 62.215401 |
OC[C@@H]1N=C[C@@H](O)[C@@H]1O | 0.391018 | 41.888889 | 131.130997 | 2.510736 | 73.050003 | 0.8 | 9 | 0 | 4 | 3 | 1 | 1 | -1.8465 | 31.3794 |
CCCCO[C@H](C)C(=O)N1CC[C@H](NCC2=CC=C(C)C=C2)C1 | 0.749465 | 19.086956 | 318.460999 | 1.721282 | 41.57 | 0.631579 | 23 | 1 | 3 | 1 | 8 | 2 | 2.89072 | 93.325699 |
CSN1CCC2(CC1)CC(S(=O)(=O)C1=CC=C(NC3=NC=C(C(F)(F)F)C(C4=CN(C(F)(F)F)N=C4)=N3)C(C)=C1)C2 | 0.258031 | 18.439024 | 620.64502 | 1.351349 | 93.010002 | 0.48 | 41 | 3 | 9 | 1 | 6 | 5 | 6.18352 | 140.977493 |
CCC1(CC)NC(=O)N(CC(=O)NC2=NC3=CC=C(C)C=C3S2)C1=O | 0.802079 | 16.360001 | 360.438995 | 1.712394 | 91.400002 | 0.411765 | 25 | 2 | 5 | 2 | 5 | 3 | 2.65382 | 96.544403 |
CCC1CCCC(NCCC(=O)NC(C)(C)C)C1 | 0.791863 | 24.888889 | 254.417999 | 2.152884 | 41.130001 | 0.933333 | 18 | 0 | 2 | 2 | 5 | 1 | 2.8496 | 76.552399 |
CC(C)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1C1=CC(Cl)=CC=C1Cl | 0.75314 | 27.041666 | 407.343994 | 2.078251 | 66.809998 | 0.466667 | 24 | 1 | 4 | 0 | 2 | 3 | 3.2508 | 100.041801 |
NCCCCCCN(CCCCCCN=C(N)N)C(=O)N(CCCCCCN)CCCCCCN=C(N)N | 0.0548 | 10.789474 | 540.846008 | 4.883323 | 204.389999 | 0.888889 | 38 | 0 | 5 | 6 | 26 | 0 | 2.4162 | 161.876404 |
CS(=O)(=O)[C@H]1C[C@H](C(=O)N2C[C@@H]3C[C@@H](C2)[C@H](N)C3)C1 | 0.774927 | 42 | 286.397003 | 1.582745 | 80.470001 | 0.923077 | 19 | 0 | 4 | 1 | 2 | 3 | 0.0053 | 72.125198 |
C=C(C)CN1C(CC)=NN=C1N1CCC(C(=O)N[C@@H](C)C(C)C)CC1 | 0.770538 | 16.959999 | 347.506989 | 1.99231 | 63.049999 | 0.736842 | 25 | 1 | 5 | 1 | 7 | 2 | 2.7937 | 101.593697 |
C#CCCN1CCC[C@@H](NC(=O)[C@@H](CNC(=O)OC(C)(C)C)CC2CC2)C1 | 0.637899 | 21.777779 | 377.528992 | 1.824295 | 70.669998 | 0.809524 | 27 | 0 | 4 | 2 | 8 | 2 | 2.5313 | 106.122398 |
COC(=O)C1=CC(C(=O)O[C@@H]2CCN([C@@H](C)C3=CC=C(F)C=C3)C2=O)=CN1 | 0.812443 | 17.666666 | 374.368011 | 1.641912 | 88.699997 | 0.315789 | 27 | 2 | 5 | 1 | 5 | 3 | 2.4593 | 92.480698 |
CC(C)[C@H]1CN(C2=NN=C(C(C)(C)C)N2C[C@@H]2CCO[C@H](C)C2)CCO1 | 0.820765 | 27.961538 | 364.533997 | 1.860126 | 52.41 | 0.9 | 26 | 1 | 6 | 0 | 4 | 3 | 3.2519 | 103.651001 |
C[C@@H]1C[C@@H](NC[C@@H](O)CN(C)C(=O)OC(C)(C)C)C(=O)N1C1=CN(C)N=C1 | 0.753634 | 21.444445 | 381.47699 | 1.836896 | 99.93 | 0.722222 | 27 | 1 | 7 | 2 | 6 | 2 | 0.7313 | 101.434502 |
C#CCC[C@@H](O)CN[C@H](C)CS(=O)(=O)CC | 0.600262 | 15.375 | 247.360001 | 3.817221 | 66.400002 | 0.818182 | 16 | 0 | 4 | 2 | 8 | 0 | 0.1735 | 65.866302 |
C[C@H](C1CC1)[C@H](CN)N1CCOC[C@@H]1CN(C)C | 0.755463 | 29.5 | 255.406006 | 1.99832 | 41.73 | 1 | 18 | 0 | 4 | 1 | 6 | 2 | 0.6222 | 74.597397 |
O=C(N[C@@H](CC1=CC=CC=C1)C1CC1)C(=O)N1CCC(O)(COCCO)CC1 | 0.443141 | 19.857143 | 390.480011 | 1.490905 | 99.099998 | 0.619048 | 28 | 1 | 5 | 3 | 8 | 3 | 0.4863 | 103.469299 |
CC(C)(CC(F)F)NC(=O)CC[C@@H](O)CN | 0.608852 | 13.9375 | 238.278 | 3.938812 | 75.349998 | 0.9 | 16 | 0 | 3 | 3 | 7 | 0 | 0.6362 | 57.137901 |
CCCN1[C@H]2CCC[C@H]1CN(C(=O)C1(F)CCCCC1)C2 | 0.798611 | 32.952381 | 296.429993 | 1.686086 | 23.549999 | 0.941176 | 21 | 0 | 2 | 0 | 3 | 3 | 3.1341 | 81.928001 |
CC[C@H](CN)CC(=O)N(CC1=CC=CC=C1)[C@@H]1COC(C)(C)C1 | 0.840712 | 21.130434 | 318.460999 | 2.121572 | 55.560001 | 0.631579 | 23 | 1 | 3 | 1 | 7 | 2 | 2.9577 | 92.880402 |
CC1=C([C@@H](O)C2=NN(C)N=N2)C=CN=C1C(F)F | 0.882526 | 13 | 255.227997 | 2.419391 | 76.720001 | 0.4 | 18 | 2 | 6 | 1 | 3 | 2 | 0.93282 | 56.790798 |
C[C@@H]1C[C@]2(C(=O)NC[C@]3(CN)CCCO3)C[C@@H]12 | 0.755839 | 47.176472 | 238.330994 | 1.530546 | 64.349998 | 0.923077 | 17 | 0 | 3 | 2 | 4 | 3 | 0.6566 | 64.302101 |
CN(C(=O)C1=CN=C2C=NC=CC2=C1)[C@@H]1CCCN(CC2=CC=CC=C2)C1 | 0.715768 | 17.74074 | 360.460999 | 1.45323 | 49.330002 | 0.318182 | 27 | 3 | 4 | 0 | 4 | 4 | 3.3664 | 106.372498 |
C[C@@H]1CC[C@H](CO)N(C2=CC=CC(C(=N)N)=N2)C1 | 0.549149 | 24 | 248.330002 | 2.269366 | 86.230003 | 0.538462 | 18 | 1 | 4 | 3 | 3 | 2 | 0.96287 | 71.870903 |
CC1=NN(C)C(C(=O)C2CC(F)(CN)C2)=C1 | 0.780186 | 28.875 | 225.266998 | 2.082687 | 60.91 | 0.636364 | 16 | 1 | 4 | 1 | 3 | 2 | 0.98822 | 57.892899 |
NC[C@H]1COCCN1CC1=CSC2=CN=CN12 | 0.866774 | 22.294117 | 252.343002 | 1.792932 | 55.790001 | 0.545455 | 17 | 2 | 6 | 1 | 3 | 3 | 0.5553 | 67.140404 |
COC1=CC(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)=CC=C1OCC1=CC=CC=C1 | 0.746537 | 17.034483 | 418.515015 | 1.687515 | 84.940002 | 0.380952 | 29 | 2 | 5 | 1 | 7 | 3 | 2.428 | 110.672997 |
CC1=CC([C@H]2[C@H](C3=CC=CC=N3)NC(=S)N2CC2=CC=CC=N2)=C(C)N1C1=NC=CS1 | 0.45526 | 18.387096 | 446.605011 | 1.617537 | 58.869999 | 0.217391 | 31 | 4 | 6 | 1 | 5 | 5 | 4.51334 | 126.147697 |
NC(=C\C=C/CN1C2=CC=CC=C2C2=CC=CC=C21)/C(N)=C/C=C\CN1C2=CC=CC=C2C2=CC=C3C4=CC=CC=C4N(C4=CC=CC=C4)C3=C21 | 0.159473 | 13.09804 | 659.836975 | 1.033406 | 66.830002 | 0.043478 | 51 | 9 | 5 | 2 | 8 | 9 | 10.4973 | 216.047806 |
CC1=CC(C(=O)NC(C)C2=CC=CC(Br)=C2)=C2C(=O)NN(C)C2=N1 | 0.723165 | 12.333333 | 389.252991 | 1.985226 | 79.779999 | 0.235294 | 24 | 3 | 4 | 2 | 3 | 3 | 2.82352 | 96.094902 |
O[C@@]1(C2=NN3CCOCC3=C2)COCCC1(F)F | 0.805464 | 31.055555 | 260.23999 | 1.992985 | 56.509998 | 0.727273 | 18 | 1 | 5 | 1 | 1 | 3 | 0.6565 | 56.1628 |
CC1CCN(S(=O)(=O)C2=CC=C(C(=O)OC(C(=O)N(C)C)C3=CC=CC=C3)C=C2)CC1 | 0.639554 | 16.483871 | 444.553009 | 1.765378 | 83.989998 | 0.391304 | 31 | 2 | 5 | 0 | 6 | 3 | 3.0935 | 116.891296 |
CCCC1=C(C(=O)N2C[C@@H]3[C@@H](CN)[C@@H]3C2)N=CO1 | 0.860302 | 29.444445 | 249.313995 | 1.672369 | 72.360001 | 0.692308 | 18 | 1 | 4 | 1 | 4 | 3 | 0.9038 | 65.925903 |
CC1=C(CNCCCCN2CC(C)OC(C)C2)C=NN1 | 0.746496 | 24.15 | 280.415985 | 1.522101 | 53.18 | 0.8 | 20 | 1 | 4 | 2 | 7 | 2 | 1.69712 | 80.714401 |
C[C@@H](NC(=O)[C@H]1CCC2(CNC2)O1)C1=COC=C1 | 0.839027 | 26.833334 | 250.298004 | 1.556364 | 63.5 | 0.615385 | 18 | 1 | 4 | 2 | 3 | 3 | 0.9778 | 64.973396 |
CCN(CC)S(=O)(=O)CC(=O)N[C@]1(CC(=O)O)CCCOC1 | 0.634448 | 22.5 | 336.410004 | 2.771063 | 113.010002 | 0.846154 | 22 | 0 | 5 | 2 | 8 | 1 | -0.2019 | 79.887299 |
CC(C)(C)OC(=O)N1CCC(CC2=CC=CC(C3=CC=CC(CN)=C3)=C2)CC1.Cl | 0.723008 | 14.965517 | 416.993011 | 0.000003 | 55.560001 | 0.458333 | 29 | 2 | 3 | 1 | 4 | 3 | 5.4237 | 121.252403 |
O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Ce+3].[Ce+3] | 0.248942 | 6.285714 | 562.301025 | -0 | 272.279999 | 0 | 21 | 0 | 12 | 0 | 0 | 0 | -11.3661 | 33.6558 |
BrC1=CNC=CC1=NC1=CC=C2N=CC=NC2=C1 | 0.751036 | 11.944445 | 301.147003 | 2.161668 | 53.93 | 0 | 18 | 3 | 3 | 1 | 1 | 3 | 2.9528 | 73.2537 |
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]2[C@H]1C(=O)N1C[C@H]2C[C@@H](C(=O)O)C[C@H]2C1 | 0.795937 | 37.592594 | 378.468994 | 1.443209 | 87.150002 | 0.85 | 27 | 0 | 4 | 1 | 2 | 4 | 2.2011 | 96.861801 |
C=C(C(C)CCC)C(F)(F)C(F)(F)C(=C)C(C)CCC(C)C.CC | 0.276698 | 14.666667 | 352.5 | 0 | 0 | 0.8 | 24 | 0 | 0 | 0 | 10 | 0 | 7.9041 | 96.830002 |
CCC1=NOC(CC)=C1C(O)O | 0.659443 | 11.083333 | 171.195999 | 3.073598 | 66.489998 | 0.625 | 12 | 1 | 4 | 2 | 3 | 1 | 0.7826 | 42.437599 |
COC1=CC=CC(CC(=O)N[C@H]2C[C@@]2(C)C2=CC=CC=C2)=C1 | 0.920301 | 22.90909 | 295.381989 | 1.593534 | 38.330002 | 0.315789 | 22 | 2 | 2 | 1 | 5 | 3 | 3.0841 | 87.039703 |
C[C@H](C[C@@H](C)O)NC(=O)NC1=CC=C(N2CCN(S(C)(=O)=O)CC2)N=C1 | 0.654729 | 18.23077 | 385.48999 | 1.857605 | 114.870003 | 0.625 | 26 | 1 | 6 | 3 | 6 | 2 | 0.4441 | 100.780998 |
CC1=CC(Br)=NC=C1NC(=O)/C=C/C1=CSC=C1 | 0.68818 | 10.777778 | 323.214996 | 2.029537 | 41.990002 | 0.076923 | 18 | 2 | 3 | 1 | 3 | 2 | 3.86592 | 78.6567 |
CC1=C(C)C([C@H](C2=CC=CN=C2)N2CCCCC2)=C(NC(=O)C2=CC=CS2)S1 | 0.590038 | 16.071428 | 411.596008 | 1.758927 | 45.23 | 0.363636 | 28 | 3 | 5 | 1 | 5 | 4 | 5.64904 | 117.569199 |
COC(=O)C(CC(C)C)NC1=NN=C(Cl)C(C)=C1C | 0.842905 | 12.368421 | 285.774994 | 2.962012 | 64.110001 | 0.615385 | 19 | 1 | 5 | 1 | 5 | 1 | 2.74644 | 75.397697 |
ClC1=C(CO[C@H]2CNOC2)[N]CS1 | 0.759269 | 28.23077 | 221.688995 | 1.748281 | 44.59 | 0.714286 | 13 | 0 | 4 | 1 | 3 | 2 | 0.623 | 51.165699 |
CCC1=CC(NCCC(O)(CC)CC)=NC(CC)=N1 | 0.758466 | 11.631579 | 265.401001 | 2.620091 | 58.040001 | 0.733333 | 19 | 1 | 4 | 2 | 8 | 1 | 2.9545 | 79.426498 |
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