smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(CO)CCNc1ncnc2c1ncn2CCC(=O)O | CI | 0 |
Nc1ncnc2c1ncn2C(Cl)=C(Cl)Cl | CI | 0 |
CCN(CC)c1ncnc2c1ncn2CCNC(CO)(CO)CO | CI | 0 |
Oc1nc(S)nc2[nH]cnc12 | CI | 0 |
OCCCCCNc1nc(O)c2nc[nH]c2n1 | CI | 0 |
CC(=O)OCCOCn1cnc2c(Cl)nc(Cl)nc21 | CI | 0 |
CCCCNc1nc(O)c2nc[nH]c2n1 | CI | 0 |
CC(C)(C)C(=O)OCOP(=O)(OCCOCn1cnc2c(O)nc(N)nc21)OCOC(=O)C(C)(C)C | CI | 0 |
Sc1nc(S)c2nc[nH]c2n1 | CI | 0 |
CSc1nc(SC)c2nc[nH]c2n1 | CI | 0 |
CS(=O)(=O)c1nc(O)c2nc[nH]c2n1 | CI | 0 |
CCn1cnc2c(NC(C)=O)ncnc21 | CI | 0 |
O=C(O)C1(O)CC(O)C(O)C(O)C1 | CI | 0 |
OCC1(CO)CCCC(CO)(CO)C1O | CI | 0 |
CCCCN=C(NCCCC)OC1CCCCC1 | CI | 0 |
CCCCN(CCCC)CC1CC(C(C)(C)C)CCC1O | CI | 0 |
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | CI | 0 |
NC(=O)NCCSC1CCCCC1O | CI | 0 |
NC(=O)NCCSC1(SCCNC(N)=O)CCCCC1 | CI | 0 |
CCN(CC)CCOC(=O)C1(CCC(C)C)CCCCC1 | CI | 0 |
O=NN(CCCl)C(=O)NC1CCCCC1 | CI | 0 |
CC1CCC(NC(=O)N(CCCl)N=O)CC1 | CI | 0 |
CCOP(=O)(NC1CCCCC1)OCC | CI | 0 |
O=[N+]([O-])CC1CCCCC1O | CI | 0 |
CC(C)(C)C1CCC(NC(=N)CSS(=O)(=O)O)CC1 | CI | 0 |
N=C(CSS(=O)(=O)O)NC1CCCCC1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCCCC1CCCCC1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCCCCC1CCCCC1 | CI | 0 |
N=C(CSS(=O)(=O)O)NCC1CCCCC1 | CI | 0 |
N=C(CS)NC1CCCCC1 | CI | 0 |
O=S(=O)(O)NC1CCCCC1 | CI | 0 |
NCC1CCC(C(=O)O)CC1 | CI | 0 |
CSCC1(O)CCCCC1 | CI | 0 |
CCOC(=O)NN(C(=O)OCC)C(C(=O)C1CCCCC1)N(NC(=O)OCC)C(=O)OCC | CI | 0 |
O=S(=O)(O)SCCNCCCCC1CCCCC1 | CI | 0 |
CC(=NO)C1CC(C)([N+](=O)[O-])CCC1(C)O | CI | 0 |
C=C(C)C1CCC(C)CC1OC(C)=O | CI | 0 |
Cl.NC1CCCC(O)C1O | CI | 0 |
CC(=CC=CC(C)C)C1CCC(C)(NC=O)CC1 | CI | 0 |
C=CC1(O)CCC(C(C)(C)C)CC1CC(=C)Br | CI | 0 |
CC1CCC(C(C)C)C(O)(CC(N)=O)C1 | CI | 0 |
CCCSCC(P(=O)(O)O)P(=O)(O)O.NC1CCCCC1 | CI | 0 |
CN(C)CC1CCCC(CN(C)C)C1O.Cl | CI | 0 |
OCCC1(O)CCC(O)CC1 | CI | 0 |
C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1O.[I-] | CI | 0 |
Cl.NC1C(O)C(O)C(O)C(O)C1O | CI | 0 |
[N-]=[N+]=NC1C(O)C(O)C(O)C(O)C1O | CI | 0 |
NC1CCCCC1.O=C(O)C(CP(=O)(O)O)=C(Cl)Cl | CI | 0 |
CN(C)CC1CCCCC1O.Cl | CI | 0 |
C[N+](C)(C)CC1CCCCC1O.[I-] | CI | 0 |
CCCC(=O)OC1C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1OC(=O)CCC | CI | 0 |
CC(C)CN(CC(C)C)C(=O)C1CCCCC1C(=O)O | CI | 0 |
CNC(=S)NC1CCCCC1NC(=S)NC | CI | 0 |
CCCCCC#COC1CC(C)CCC1C(C)C | CI | 0 |
CC(=O)OCC=C(C=CCNC1CCCCC1)OC(C)=O | CI | 0 |
CCOC(=O)C=CC1(CCOC(C)=O)CCCCC1 | CI | 0 |
CCOP(=O)(OCC)C(F)(F)CC1CCCCC1 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CCC(C(OC)OC)C(CC(=O)OC)C1 | CI | 0 |
C=C(Br)CN(C(C)=O)C1CCCCC1 | CI | 0 |
CC(=O)NC(C)(C)C1CCC(C)CC1 | CI | 0 |
CC(=O)NC1(C)CCC(C(C)(C)NC(C)=O)CC1 | CI | 0 |
CC#CC(O)(C(=O)OCCCN(C)C)C1CCCCC1 | CI | 0 |
CC1(C)CC(O)C(C)(C)C(O)C1 | CI | 0 |
C=C(C)C1CCC(C)(O)C(C#N)C1 | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OC1CCCCC1)C(N)=O | CI | 0 |
CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | CI | 0 |
C=CCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | CI | 0 |
COC(=O)CN(CC(=O)NCCNC(=O)OC(C)(C)C)C1CCCCC1N(CC(=O)OC)CC(=O)OC | CI | 0 |
COC(=O)CN(CC(=O)NCCCBr)C1CCCCC1N(CC(=O)OC)CC(=O)OC | CI | 0 |
Cl.NC1CCC(N(CC(=O)O)CC(=O)O)C(N(CC(=O)O)CC(=O)O)C1 | CI | 0 |
CC(=O)NC1CCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C1 | CI | 0 |
NCCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O | CI | 0 |
O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)NCCN=C=S | CI | 0 |
C=CCNC(=O)CN(CC(=O)OC)C1CCCCC1N(CC(=O)OC)CC(=O)OC | CI | 0 |
CCCC(=O)NC(NC1CCCCC1)(C(=O)OCC)C(F)(F)F | CI | 0 |
O=C(O)C=NNC(=S)NC1CCCCC1 | CI | 0 |
CC1(Cl)CC(C)(Br)C(C=CCl)CC1Br | CI | 0 |
C#CC(C)(C)C(C=NNC(=O)OC1CC(C)CCC1C(C)C)CCC(=O)OC | CI | 0 |
COCC=CC1(O)CCCCC1CC(OC)OC | CI | 0 |
COCC#CC1(O)CCCCC1CC(OC)OC | CI | 0 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1 | CM | 1 |
O=C(O)c1ccccc1SSc1ccccc1C(=O)O | CI | 0 |
CCCCCCCCCCCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1 | CI | 0 |
Clc1ccc(Cl)c(SSc2cc(Cl)ccc2Cl)c1 | CI | 0 |
CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1 | CI | 0 |
Brc1ccc(SSc2ccc(Br)cc2)cc1 | CI | 0 |
Cc1ccc(SSc2ccc(C)cc2)cc1 | CI | 0 |
COc1ccc(SSc2ccc(OC)cc2)cc1 | CI | 0 |
c1ccc(SSc2ccccc2)cc1 | CI | 0 |
NNC(=O)c1ccccc1SSc1ccccc1C(=O)NN | CM | 1 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
COC(=O)c1ccccc1SSc1ccccc1C(=O)OC | CI | 0 |
Nc1ccccc1SSc1ccccc1N | CI | 0 |
CCOC(=O)COc1c(C)cc(SSc2cc(C)c(OCC(=O)OCC)c(C)c2)cc1C | CI | 0 |
N=C(N)Nc1ccccc1SSc1ccccc1NC(=N)N.O=S(=O)(O)O | CA | 1 |
Clc1ccc(SSc2ccc(Cl)cc2)cc1 | CI | 0 |
N#Cc1ccc(SSc2ccc(C#N)cc2)cc1 | CI | 0 |
Nc1cc(C(=O)O)ccc1SSc1ccc(C(=O)O)cc1N | CM | 1 |
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