smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
Clc1cc(Cl)cc(CS(=O)(=O)NCC(N2CCCCCC2)c3ccccc3)c1 | 0.876761 |
O[C@@H](CNCCc1cccc(CNCCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34 | -0.453686 |
CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN2CCC3(CC2)Cc4cc(F)ccc4O3 | -0.062867 |
CN1CCOc2cc(COC3CCCCC3)cnc12 | 0.768662 |
CCOC(=O)c1cc(O)c(nn1)c2ccccc2 | -1.235323 |
CCN(CC)C(C)C(=O)c1ccccc1 | -0.827874 |
Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2cc1C | 0.519203 |
C=CCCCCCCCCC(=O)N[C@H]1CCC(=O)NC1=O | 0.386159 |
CCOc1ccccc1CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | -0.86945 |
Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C | 1.492092 |
COc1ccc(c(OC)n1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC4CC4 | 0.993175 |
O=C(Nc1nc2C(=O)NC=Nc2s1)c3ccccc3 | -0.195912 |
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N | -1.127224 |
CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2 | -2.100113 |
CC(C)N1CCN(Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)CC1 | 1.092958 |
CCN(CC)CCOc1ccc(cc1)C(O)(Cc2ccc(Cl)cc2)c3ccc(C)cc3 | 1.500407 |
COc1ccc(c(C)n1)c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5 | 1.450516 |
Fc1ccccc1NC(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4NC2=O | 1.517038 |
Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](Cc5nnn[nH]5)CC4)c2 | -0.14602 |
CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3 | 0.269745 |
COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC | 0.86013 |
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccc(CO)cc4 | 0.569095 |
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | -0.345587 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccc(F)c3)c4ccccc4 | 0.801923 |
NC(=O)c1cccc(C[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | -0.819558 |
Cc1cccc(CN2C=CN3C(=O)C=C(N=C23)N4CCOCC4)c1 | 0.519203 |
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14 | 0.394474 |
Cc1cc(Oc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)c2)c(nc1C)c4ccccn4 | 0.1367 |
Cn1c(nc2ccccc12)c3ccc(O)nc3 | -0.811243 |
C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OCC4CC45CC5)nc23 | 1.250949 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2ccccc2)c3sc(O)nc13 | 0.361213 |
OC(=O)c1cc2ccccc2n1Cc3ccccc3 | -1.160485 |
O=C1C=CN=C2C=C(C=CN12)C#Cc3ccccc3 | 0.602356 |
CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12 | -2.391148 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3C#N)cn2 | 0.527518 |
Nc1ccccc1[N+](=O)[O-] | -2.607346 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5cscn5)c3)c12)C(=O)N6CCOCC6 | 0.527518 |
CC1(CC(=O)NC(=N1)N)c2ccc(Cl)c(Cl)c2 | -0.486947 |
Cc1c(Sc2ccc(Cl)cc2)c3ccc(Cl)cc3n1CC(=O)O | 0.27806 |
Oc1ccc(cc1)c2ccc3cc(O)ccc3c2 | 1.517038 |
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)nc2c1 | 0.236483 |
CN1SC(=O)c2cc(ccc12)S(=O)(=O)N | -1.559619 |
Clc1ccc(OC2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | -0.28738 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C | 1.350732 |
CC1CN(C1)C(=O)c2nnc3c(cccc3c2N)c4ncccn4 | -0.802928 |
COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 | -0.437055 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C | 0.785292 |
Nc1nccc(n1)c2c[nH]c3ccccc23 | -0.412109 |
COC[C@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3 | -0.595046 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C#N | 0.103439 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cscn5)ccc4C | -0.096128 |
O=C(N1CCCCC1)c2scc3CCCCc23 | 0.818554 |
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCCN4CCN(C)CC4)C(=O)N | -0.811243 |
c1ccc(cc1)C#Cc2n[nH]c3ccccc23 | 1.774812 |
CN1CCOc2cc(COc3ccccc3)cnc12 | 0.934968 |
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-] | -0.320641 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C#N)C(=O)C2 | 0.236483 |
NC1(CCC1)c2ccc(cc2)c3ncc4ncccc4c3c5ccccc5 | -0.14602 |
OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1 | -1.59288 |
CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O | -0.894396 |
O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45 | -0.154335 |
Cc1cc(Oc2ccnc(Nc3cccc(c3)N4CCOCC4)c2)c(nc1C)c5ccccn5 | 0.910022 |
C=CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5 | 0.685509 |
N[C@@H]1CCCN(C1)c2c(\C=C\3/SC(=O)NC3=O)cccc2c4ccncc4 | -0.511893 |
COc1ccc(cc1)C(=O)CS(=O)(=O)c2ccccc2 | -0.179281 |
CC(C)(C#N)c1cnc(s1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | -0.229173 |
Fc1ccc(Oc2cc(F)c(cc2F)S(=O)(=O)Nc3ncc(Cl)s3)c(c1)c4cn[nH]c4 | 0.43605 |
NC1(Cc2ccc(Cl)cc2)CCN(CC1)c3ncnc4[nH]ccc34 | 0.452681 |
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 | -1.077332 |
FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc34)nn12 | 0.1367 |
COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C(C)(C)O)c4 | -0.071182 |
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)C(=O)NC1=O | -2.665553 |
Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2 | 0.411104 |
COc1cc2ncnc(Nc3cc4ccccc4cn3)c2cc1OC | 1.433885 |
COc1ccc(CCN2CNC(=NC2)SCc3ccc(Cl)cc3)cc1OC | 0.194907 |
CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4CCOc34)n2)c1 | 0.685509 |
FC(F)(F)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 1.683344 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Cl)ccc12)c3ccccc3)c4ccccc4 | 0.743716 |
COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC | 0.934968 |
C[C@](N)(Cc1ccccc1)c2ccccc2 | -0.395479 |
NCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | 0.427735 |
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -1.251953 |
OC1=C(C(=O)Nc2cc(Cl)ccc12)c3cccc(Oc4ccccc4)c3 | 0.652248 |
CC1=C(C(=O)N(C[C@H](N)c2ccccc2)C(=O)N1Cc3c(F)cccc3F)c4ccccc4F | 0.485942 |
CCCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N | -0.353902 |
COc1cc(Nc2ncnc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC | 0.693824 |
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O | 0.352897 |
CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N | -1.31016 |
CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1 | 0.685509 |
ONC(=O)Cc1ccc(OCc2ccccc2)cc1 | -0.212542 |
CC(=O)Nc1ccc2ccn(c3cc(NC4COC4)n5ncc(C#N)c5n3)c2c1 | 0.053547 |
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(OCC(C)C)cc3C24N=C(C)C(=N4)N | 1.018121 |
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)S(=O)(=O)NC(C)(C)C | -0.054552 |
CCSc1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -0.528523 |
CC(C)N1CCN[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1 | -0.212542 |
O=C(N1CCCC1)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56 | 0.477627 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCC=C)C(F)(F)F | 0.743716 |
O=C1CCOc2nc(ccc12)C#CC3CCCCC3 | 0.934968 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)C(=O)N2CCCCC2)C(F)(F)F | 0.369528 |
COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.727085 |