smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
Cc1nc(N)c2c(n1)C(C)N(C(=O)c1ccccc1)C2 | 0 |
NC(=S)NN=Cc1ccc(O)cn1 | 0 |
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C | 1 |
O=C1C=C2C=CC3CC2(O1)C1CCCCN31 | 0 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1 | 0 |
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I | 0 |
COc1ccccc1N1CCN(CCc2c[nH]c3cc4c(cc23)OCO4)CC1.O=C(O)C(O)C(O)C(=O)O | 0 |
CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl | 0 |
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I | 0 |
CC(=O)Nc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | 0 |
CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)C=CC(=O)O | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O | 0 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C | 0 |
Cn1nc(Br)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O | 0 |
CC1C(Cl)(Cl)C1(C)C=CC1C(C)(C)C1(Cl)Cl | 0 |
N#CCC(=O)NN=Cc1ccc2c(c1)OCO2 | 0 |
O=C1C(O)=C(Sc2ccccc2)C(=O)c2ccccc21 | 0 |
CS(=O)(=O)OCCCS(=O)(=O)O | 0 |
CCC(O)(COC(N)=O)c1ccccc1 | 0 |
Cc1nccc2c(C(=O)O)c(C(=O)O)[nH]c12 | 0 |
COC1OC2COC(c3ccccc3)OC2C2OC(=S)OC12 | 0 |
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 0 |
Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1)=N2 | 0 |
CCCCCCCCCCCCCCCCCC1=Nc2ccccc2NC(=O)C1 | 0 |
CCCCCCCCCCCCCCCCCC1=Nc2cc(C)c(C)cc2NC(=O)C1 | 0 |
COc1cc(N=Nc2ccc3c(c2)Cc2ccccc2-3)c(OC)cc1N | 0 |
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1 | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(O)nc2c1O | 0 |
CNS(=O)(=O)c1ccccc1C(C)(O)c1ccccc1 | 0 |
CN1C(c2ccccc2)(c2ccccc2)c2ccccc2S1(=O)=O | 0 |
O=S1(=O)c2ccccc2C(c2ccccc2)(c2ccccc2)N1c1ccccc1 | 0 |
CN1C(C)(c2ccccc2)c2ccccc2S1(=O)=O | 1 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O | 0 |
CCN(CC)c1ccc(N=Cc2cc(=O)n(C)c3ccccc23)cc1 | 0 |
CCOC(=O)Cn1c(=O)cc(C=O)c2ccccc21 | 0 |
Cc1cc(=O)n(CC(=O)O)c2ccccc12 | 0 |
Cn1c(=O)cc(CNc2ccc(-c3ccccc3)cc2)c2ccccc21 | 0 |
Cn1c(=O)cc(C=Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 | 0 |
CC(=Cc1cc(=O)n(C)c2ccccc12)[N+](=O)[O-] | 0 |
Cn1c(=O)cc(C=Nc2ccc(N=Nc3ccccc3)cc2)c2ccccc21 | 0 |
Cn1c(=O)cc(C=Nc2ccc(O)cc2)c2ccccc21 | 0 |
Cn1c(=O)cc(C=Cc2ccnc3ccccc23)c2ccccc21 | 0 |
Cn1c(=O)cc(C=Nc2ccc(C(=O)O)cc2)c2ccccc21 | 0 |
Cn1c(=O)cc(C=Nc2ccc(-c3ccccc3)cc2)c2ccccc21 | 0 |
CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
O=C(O)c1[nH]c2c(O)nc(O)nc2c1Br | 0 |
OCC1OC(n2cnc3cncnc32)CC1O | 0 |
CC1(N)COP(=O)(NCc2ccccc2)OC1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1O | 0 |
CCCCCCCCOP(=O)(C=Cc1ccccc1)OCCCCCCCC | 0 |
COc1c2c(cc3c1C1(O)Cc4ccc5c(c4C[N+]1(C)CC3)OCO5)OCO2 | 0 |
CCN(CC)CCCNc1ncnc2c1C(c1ccccc1)c1ccccc1-2 | 0 |
Oc1ncnc2c1C(c1ccccc1)c1ccccc1-2 | 0 |
COc1ccc(C=C2CSC(=O)NC2=O)cc1OC | 0 |
CC(=C(SSC(C(=O)O)=C(C)c1cccc(O)c1)C(=O)O)c1cccc(O)c1 | 0 |
c1ccc2c(c1)NC(SSC1Nc3ccccc3S1)S2 | 0 |
O=c1c(=Cc2ccc(Cl)c(Cl)c2)sc2n1CCN=2 | 0 |
O=c1c(=Cc2ccccc2Cl)sc2n1CCN=2 | 0 |
O=[N+]([O-])c1ccc(C2=CSC3=NCCN23)cc1 | 0 |
CC(C)c1ncc([N+](=O)[O-])n1C | 0 |
Oc1c(CN2CCOCC2)cc(N=Nc2ccccc2)c(O)c1CN1CCOCC1 | 0 |
CN(Cc1c(S)ccc2ccccc12)Cc1c(S)ccc2ccccc12 | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C | 0 |
O=c1c2cc([N+](=O)[O-])ccc2sc2ccsc12 | 0 |
NC(=O)C1C(=O)c2cccc3c2C1CCCC3 | 0 |
N=C1SCC(=O)N1CCN1C(=N)SCC1=O | 0 |
Cc1ccc(-c2cc(=S)ss2)cc1 | 0 |
N#CC1(C#N)OC12CCS(=O)(=O)c1ccccc12 | 0 |
Cn1c(=O)cc(CC(=O)C(=O)O)c2ccccc21 | 0 |
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 | 0 |
O=P1(NCCCl)OCCCN1CCCl | 0 |
CCOC(=O)C(=O)Cc1cc(=O)n(C)c2ccccc12 | 0 |
CCOC(=O)Cc1cc(=O)n(C)c2ccccc12 | 0 |
Cn1c(=O)cc(CC(=O)O)c2ccccc21 | 0 |
Cn1c(=O)cc(CC#N)c2ccccc21 | 0 |
COC1C=CC23c4cc5c(cc4C(O)OC2CN(C)C3C1)OCO5 | 0 |
NC1(C(=O)O)CSSC1 | 0 |
CC(=O)Oc1cccnc1O | 0 |
CC1(Cl)C(=O)NN=C1c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(C2=NNC(=O)C2(C)Br)cc1 | 0 |
COc1ccc(C2(Br)C(=O)NN=C2C)cc1 | 0 |
CC(=O)CC(C)(C)S(=O)(=O)O | 0 |
O=C(Nc1cccc2nsnc12)c1ccc(C(=O)Nc2cccc3nsnc23)cc1 | 0 |
Nc1ncnc2c1ncn2C1SC(CO)C(O)C1O | 0 |
CC(O)C(O)C(N)CC=O | 0 |
Clc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 0 |
Brc1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
Ic1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1 | 0 |
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 0 |
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 | 0 |
c1ccc(CCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
OCC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
C=C=C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc([PH](Cc2ccco2)(c2ccccc2)c2ccccc2)cc1 | 0 |
c1ccc([PH](CC2CCCO2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=Cc1ccccc1OCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COc1ccc2ccccc2c1Br | 0 |
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