smiles
stringlengths 11
270
| selfies
stringlengths 41
931
| target
float64 -3.02
1.93
|
|---|---|---|
CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O | [C][C][Branch1][C][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][O][C][=O] | -0.902487 |
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F | [C][C][Branch1][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 0.129724 |
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(N)c1=O)C(=O)C(F)(F)F | [C][C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][C][N][C][Ring1][N][=O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | -1.224536 |
C[C@@H](C(=O)NCCN1CCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 | [C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C] | -0.431798 |
CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 | [C][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0.088436 |
CCN1C(=O)NC(c2ccccc2)C1=O | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | -0.96029 |
CCC1(c2ccccc2)NC(=O)N(C)C1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O] | -0.473087 |
Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring1][S][C][C][O] | 0.171013 |
CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 | [C][C][=Branch1][C][=O][O][C][C][N][C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | 0.82337 |
CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N] | 0.938978 |
O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | 0.195786 |
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | 1.690427 |
COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 | [C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | 1.483985 |
NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | -0.803394 |
NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | -0.869456 |
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(Cl)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | 1.219739 |
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | 0.947235 |
Nc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc(C(F)(F)F)c1 | [N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2] | -1.620905 |
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(O)cc(C(F)(F)F)c1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | -1.125444 |
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1 | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch1][=Branch2][O][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][=N] | 0.50132 |
Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][=C][Br][=N][NH1][Ring2][Ring1][Branch1] | 0.526093 |
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@H]1Cl | [C][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][Cl] | 1.25277 |
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O | [C][C@H1][O][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][C][N][N][=C][Branch1][N][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][Ring1][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O] | -0.316191 |
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] | 0.732536 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] | 0.60867 |
O=C(O)CCCCn1nnc(-c2ccc(C(=O)N3CCC(N4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)CC3)cc2)n1 | [O][=C][Branch1][C][O][C][C][C][C][N][N][=N][C][Branch2][Branch1][=Branch1][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][=N][Ring2][Ring2][C] | -0.464829 |
O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] | -0.522633 |
O=c1[nH]n(Cc2ccncc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12 | [O][=C][NH1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][Branch2][=Ring1][N] | -1.918182 |
CCC(c1ccncc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][NH1][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][P][=O] | -1.290598 |
O=C1Nc2ccccc2C1(O)c1ccccc1 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.373995 |
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c2c1cc(C(N)=O)cc2C(F)(F)F | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | 0.195786 |
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1 | [O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | 0.162755 |
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccn2)CC1 | [O][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | 0.319651 |
CCCN(CCC)CCc1cccc2c1CC(=O)N2 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | -1.158475 |
CC1(C)C(=O)Nc2ccccc21 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | 0.113209 |
Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl | [C][C][NH1][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Branch1][C][Cl][C][=Ring2][Ring1][=Branch2][Cl] | -0.349222 |
Cc1ccc(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)[nH]1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2][C][C][Ring1][S][NH1][Ring2][Ring1][Branch2] | 0.39397 |
O=C(Cc1cc(Nc2ncnc3cc(OCCCN4CCC[C@@H]4CO)ccc23)n[nH]1)Nc1cccc(F)c1F | [O][=C][Branch2][Ring2][N][C][C][=C][C][Branch2][Ring1][S][N][C][=N][C][=N][C][=C][C][Branch1][=C][O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][P][=N][NH1][Ring2][Ring1][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | -0.084976 |
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O] | -0.167552 |
c1ccc(CNc2nc3ccccc3[nH]2)cc1 | [C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P] | 0.493063 |
COc1cc(CNc2nc3ccccc3[nH]2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | 0.162755 |
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.861198 |
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | -1.513555 |
COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1 | [C][O][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | 1.186708 |
COCCC(Oc1ncnc2c1cnn2-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C)cn1 | [C][O][C][C][C][Branch2][Ring1][#C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | 1.104131 |
N#Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | 0.526093 |
O=C1CCOc2cc(OCc3cccc(F)c3)ccc21 | [O][=C][C][C][O][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | 1.021555 |
CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21 | [C][C][Branch1][C][C][C][O][C][C][S][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][=N][C][=Ring2][Ring1][O][Ring2][Ring1][S] | 0.195786 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1 | [N][#C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=N] | -0.613468 |
Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | 0.897689 |
N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F | [N][#C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | -0.382252 |
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC | [C][C][C][C][=C][C][Branch1][S][C][=N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][O][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | -0.39051 |
O=C(NO)C1COC(c2ccc(F)c(C(F)(F)F)c2)=N1 | [O][=C][Branch1][Ring1][N][O][C][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring1][S] | -0.522633 |
CCCC(=O)NCc1cncc(-c2ccc(F)cc2OC)c1 | [C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][Ring1][#C] | 0.60867 |
COc1cc(F)ccc1-c1cncc(CNC(C)C)c1 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][Branch2][C][N][C][Branch1][C][C][C][=C][Ring1][O] | -0.547406 |
Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1 | [C][C][=C][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring1][P] | -1.810832 |
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | -2.322809 |
O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12 | [O][=C][NH1][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=N][C][=C][Ring1][O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2] | 0.022374 |
O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12 | [O][=C][NH1][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=N][C][=C][Ring1][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | -0.126264 |
Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2)cs1 | [C][C][=N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][C][=C][S][Ring2][Ring1][=Branch2] | -1.587875 |
Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1 | [C][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][#Branch2] | -1.257567 |
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | [N][C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][=Branch1][C][=O][N][=Ring1][P] | -3.024712 |
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F | [C][C][C][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][#C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C][=C][Ring1][#C][F] | -1.232794 |
Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | [N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P] | 0.104951 |
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P] | 0.60867 |
Nc1nccc(-c2cc3c([nH]2)[C@H](CCF)CNC3=O)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@H1][Branch1][Ring2][C][C][F][C][N][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1] | -1.364917 |
Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][F][C][N][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1] | -1.364917 |
CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(C)=O)cc1 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#C] | 0.517836 |
CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch2][Ring1][#Branch1][=C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][S] | 1.525273 |
Nc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][O] | -0.464829 |
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | -0.745591 |
CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | 1.417924 |
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | 1.401408 |
Cc1occc(=O)c1OCc1ccccc1 | [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | -0.241872 |
Cc1occc(=O)c1OCc1ccc(F)cc1 | [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.208841 |
Fc1cccc(-c2cncc(CNCC3CC3)n2)c1F | [F][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N][=C][Ring2][Ring1][C][F] | -0.28316 |
COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][Ring1][N] | -0.299675 |
CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@@H](C(=O)O)CC1 | [C][C][C][S][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2] | -0.638241 |
CCCSc1c(C(=O)NC2CCCCC2)cnn1[C@H]1CC[C@H](C(=O)O)CC1 | [C][C][C][S][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2] | -0.935517 |
COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][O][C] | 0.327909 |
Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] | 0.542609 |
CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | [C][C][N][C][C][O][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2] | 0.427001 |
CC(C)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 | [C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][Branch2] | 0.50132 |
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)s1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][S][Ring2][Ring1][Branch2] | 0.187528 |
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][S][Ring2][Ring1][Branch2] | 0.228817 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2] | -0.861198 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2] | -1.108929 |
Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | -0.299675 |
Cc1nc(CS(=O)(=O)c2ccccc2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | -0.902487 |
Oc1nc(-c2ccccc2)c(-c2ccccc2)o1 | [O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | 1.03807 |
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | [O][=C][Branch1][C][O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | -0.795137 |
COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1 | [C][O][C][=C][C][=N][C][Branch2][Ring2][#C][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P] | 0.055405 |
COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#C][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][P] | 0.996782 |
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][P][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][O][Ring2][Ring1][N] | -0.762106 |
O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C] | -0.92726 |
COc1cccc2sc(NC(=O)c3ccccc3)nc12 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | 1.483985 |
COc1ccccc1C(=O)Nc1nc2ccccc2s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | 1.194966 |
CN(C)C(=O)N[C@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch2] | -1.60439 |
CN(C)C(=O)N[C@H]1CC[C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch2][Ring1][P][C][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch2] | -1.686967 |
COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][Ring2][C][Ring1][O][O][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S] | 0.278363 |
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