smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1cc(Cl)cc(O)c(=O)c1OC | CI | 0 |
Cn1c(=O)c2nc(O)c(O)nc2n(C)c1=O | CI | 0 |
Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1CCC(=O)O | CI | 0 |
CCOC(=O)C(CO)c1nc2c(nc1O)c(=O)n(C)c(=O)n2C | CI | 0 |
Cn1c(=O)c2nccnc2n(C)c1=O | CM | 1 |
Cn1c(=O)c2ncc(N)nc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2nc(NCCO)cnc2n(C)c1=O | CI | 0 |
CCNc1cnc2c(n1)c(=O)n(C)c(=O)n2C | CI | 0 |
Cn1c(=O)[nH]c2nccnc2c1=O | CI | 0 |
COc1ccc2c(c1)CCCN2CCCCCCCCCCN(CCC(C)C)CCC(C)C | CI | 0 |
CCCCN(CCCC)CCCCCCCN1CCCc2cc(OC)ccc21 | CI | 0 |
CN1CC(C)(C)C(O)c2ccccc21 | CI | 0 |
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 | CI | 0 |
N#CC1Nc2ccccc2C(O)C1O | CI | 0 |
NCC1Nc2ccccc2C(O)C1O | CI | 0 |
N#CCN1c2ccccc2CCC1Cl | CI | 0 |
O=C(NCC=CBr)NC1CCNc2ccccc21 | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2ccc(OC)cc12.O=P(O)(O)O | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2cc(OC)ccc12.O=P(O)(O)O | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2ccccc12.O=P(O)(O)O | CI | 0 |
CCN(CC)CCCC(C)Nc1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=P(O)(O)O | CI | 0 |
CCCCN(CCCC)CC(N=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12 | CI | 0 |
COc1ccc2nc(-c3ccccc3)cc(N=[N+]=[N-])c2c1 | CI | 0 |
O=C(O)c1cc(-c2ccccc2O)nc2ccccc12 | CI | 0 |
Cl.NCCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 | CI | 0 |
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1 | CI | 0 |
Nc1nc(N)nc(Nc2ccc([As](=O)(O)O)cc2)n1 | CI | 0 |
C=CN(c1ccccc1)c1nc(O)nc(O)n1 | CI | 0 |
CCN(CC)S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1 | CI | 0 |
O=[N+]([O-])c1cccc(Nc2nc(Cl)nc(Cl)n2)c1 | CI | 0 |
Cc1ccc(Nc2nc(O)nc(O)n2)cc1N=[N+]=[N-] | CI | 0 |
CC(=O)Nc1ccc(Nc2nc(O)nc(O)n2)cc1 | CI | 0 |
Cc1ccc(Nc2nc(O)nc(O)n2)cc1N | CI | 0 |
CC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C#N)CCCC21C | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3cc(Br)c(C(C)C)cc3CCC12 | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3ccccc3C(OO)CC12 | CI | 0 |
CC(O)c1ccc2c(c1)C(O)CC1C(C)(CO)CCCC21C | CI | 0 |
COC(=O)C1(C)CCCC2(C)c3cc(C(C)=O)c(C(C)C)cc3CCC12 | CI | 0 |
CC(C)c1ccc2c(c1)CCC1C2(C)CCC(O)C1(C)C | CI | 0 |
CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2 | CI | 0 |
CC(C)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc2c(c1O)CCC1C(C)(C)CCCC21C | CI | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | CI | 0 |
Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc3)cnc2n1 | CI | 0 |
CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | CI | 0 |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1.O=C(O)C(F)(F)F | CI | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CC(P(=O)(O)O)P(=O)(O)O)C(=O)O)C(=O)O)cc1.[NaH] | CI | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCC(P(=O)(O)O)P(=O)(O)O)C(=O)O)cc1.[NaH] | CI | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)O)cc1.[NaH] | CI | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)C(=O)O)cc1.[NaH] | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)OCc6ccccc6[N+](=O)[O-])c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)OCc6ccccc6[N+](=O)[O-])c5)CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)CCC4(C)C3CCC12C | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)OCc6ccc([N+](=O)[O-])cc6)c5)c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)OCc6ccc([N+](=O)[O-])cc6)c5)CCC4(C)C3CCC12C | CM | 1 |
COC(=O)c1ccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4ccc(C(=O)OC)cc4)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc(Cl)c2OCc2ccc(C(=O)OC)cc2)cc1 | CI | 0 |
COC(=O)c1cccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4cccc(C(=O)OC)c4)c(C(=O)OCc4cccc(C(=O)OC)c4)c3)cc(Cl)c2OCc2cccc(C(=O)OC)c2)c1 | CI | 0 |
COC(=O)Cc1ccc(COC(=O)c2cc(C(=CCCC3CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)c3cc(Cl)c(OCc4ccc(CC(=O)OC)cc4)c(C(=O)OCc4ccc(CC(=O)OC)cc4)c3)cc(Cl)c2OCc2ccc(CC(=O)OC)cc2)cc1 | CI | 0 |
COC(=O)c1ccccc1COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OCc3ccccc3C(=O)OC)c(C(=O)OCc3ccccc3C(=O)OC)c2)cc(Cl)c1OCc1ccccc1C(=O)OC | CI | 0 |
O=C(O)c1cccc(OCCOc2cccc(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-] | CI | 0 |
CC(C)(C)[Si](C)(C)OCc1cccc(OCCOc2cccc(CO[Si](C)(C)C(C)(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-] | CI | 0 |
O=CNc1ccccc1OCCOc1ccccc1NC=O | CI | 0 |
N#Cc1ccccc1OCCOc1ccccc1C#N | CI | 0 |
CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2N)c(N)c1 | CI | 0 |
CC(C)(C)c1ccc(OCCOc2ccc(C(C)(C)C)cc2NC=O)c(NC=O)c1 | CI | 0 |
O=[N+]([O-])c1ccccc1OCCOc1ccccc1[N+](=O)[O-] | CI | 0 |
Cc1c(C=NNC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C=NNC(=S)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C=NNC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C=NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccc(NC(=S)NN=Cc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
Cc1c(C=NNC(=S)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccccc1NC(=S)NN=Cc1c(C)n(C)n(-c2ccccc2)c1=O | CI | 0 |
Cc1ccc(S(=O)(=O)c2ccsc2NC(=O)C(F)(F)F)cc1 | CI | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F | CI | 0 |
CC(=O)Nc1sccc1S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
COC(=O)CC(=O)Nc1sccc1S(=O)(=O)c1ccccc1 | CI | 0 |
CC(=O)Nc1sc(Br)cc1S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
CC(=O)Nc1sc([N+](=O)[O-])cc1S(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1sc(N)c(S(=O)(=O)c2ccccc2)c1C | CM | 1 |
CSc1c(C#N)c(O)n(-c2ccc(C)cc2)c(=O)c1C#N | CM | 1 |
CSc1c(C#N)c(O)n(-c2ccc(Cl)cc2)c(=O)c1C#N | CI | 0 |
CSc1c(C#N)c(N)n(-c2ccc(Cl)cc2)c(=O)c1C#N | CI | 0 |
CSc1c(C#N)c(O)n(-c2ccc(Cl)cc2)c(=O)c1C(C)=O | CI | 0 |
CSc1c(C#N)c(O)n(-c2ccc(C)cc2)c(=O)c1C(C)=O | CI | 0 |
CSc1c(C#N)c(N)n(-c2ccc(C)cc2)c(=O)c1C#N | CI | 0 |
CSc1c(C#N)c(S)n(-c2ccc(Cl)cc2)c(=O)c1C#N | CI | 0 |
Cc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccccc3C2=O)cc1OC | CI | 0 |
COc1ccc(C=C2CCS(=O)(=O)c3ccc(C)cc3C2=O)cc1OC | CI | 0 |
COc1cc(C=C2CCS(=O)(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC | CI | 0 |
Cc1ccc2c(c1)C(=O)C(=Cc1ccccc1)CCS2(=O)=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C(=Cc1ccc(Cl)cc1)CCS2(=O)=O | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(C#N)cc2)CC1 | CI | 0 |
CCOC(=O)c1ccc(N2CCN(c3c(C)nc(N)nc3N)CC2)cc1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)CC1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCN(c2ccc(N)cc2)CC1 | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(N2CCN(c3c(C)nc(N)nc3N)CC2)cc1)C(=O)OCC | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N(C)C)c3ccccc43)[nH]c2c(OC)c1OC | CI | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC | CI | 0 |
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