smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=CC2=C(OCO1)C(=O)c1ccccc1C2=O | 0 |
CC(=O)NC1(C)C2CCC3(C)N=C(C)C1CC3C2 | 0 |
CCOC(=O)C(O)=C1C(=O)N(C)C(=O)C1c1cccc(OC)c1 | 0 |
CCOC(=O)C(O)=C1C(=O)N(C)C(=O)C1c1ccc(OC)c(OC)c1 | 0 |
CCCN1C(=O)C(=C(O)C(=O)OCC)C(c2ccc(OC)c(OC)c2)C1=O | 0 |
O=C1NC(Cc2ccccc2)C(=O)N2CCCCC12 | 0 |
Cc1nn2c(=O)n(-c3cccc(-n4nnc5c(-c6ccccc6)c(C)nn5c4=O)c3C)nnc2c1-c1ccccc1 | 0 |
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncnc1 | 0 |
Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1 | 0 |
CC1NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC(=O)C(C)NC1=O | 0 |
N#Cc1cc(NC(=O)c2ccccc2)c(=O)n2c1[nH]c1ccccc12 | 0 |
CCOC(=O)c1cc(C(=O)O)c(=O)n2c1[nH]c1ccccc12 | 0 |
N=c1ccn(C=C=CCO)c(=O)[nH]1 | 1 |
CC1(C)C2CCC13CS(=O)(=O)N=C3C2 | 0 |
Nc1cccc(S(=O)(=O)NCC(=O)O)c1 | 0 |
CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NCc2ccccc2)cc1 | 0 |
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 | 0 |
O=C(O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1 | 0 |
O=C(O)C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | 0 |
O=C(O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
O=C(O)C(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 | 0 |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 | 0 |
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 | 0 |
NCCOCCOCC(=O)O | 0 |
NCCCOCC(=O)O | 0 |
NCCCSCC(=O)O | 0 |
O=C(O)CCSCCCN1C(=O)c2ccccc2C1=O | 0 |
CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 0 |
COc1ccc(C=CCO)cc1OC | 0 |
COc1ccc(C=CCOC(C)=O)cc1OC | 0 |
COc1ccc(C=CCN(C)CCc2ccccc2)cc1OC | 0 |
CC=CC(=O)C(O)C(C)C | 0 |
CC=CC(=O)C(O)C(C)(C)C | 0 |
Nc1ccccc1S(=O)(=O)N(CC(=O)O)c1ccccc1 | 0 |
Nc1cccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)c1 | 0 |
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
O=C(O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1 | 0 |
Cc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1 | 0 |
Cc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1 | 0 |
Cc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1 | 0 |
O=C(O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 | 0 |
O=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 | 0 |
O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 | 0 |
O=C(O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 | 0 |
O=C(O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(O)CCNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
O=C(O)CCCNS(=O)(=O)c1ccccc1 | 0 |
O=C(O)CCCNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
COc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1 | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1 | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1 | 0 |
CN(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 | 0 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1 | 0 |
COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1 | 0 |
CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O | 0 |
CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O | 0 |
CCOC(=O)C1NS(=O)(=O)NC(C(=O)OCC)NS(=O)(=O)N1 | 0 |
N[Pt-2]1(N)[OH+]C(=O)P(=O)([O-])[OH+]1.[Na+] | 0 |
O=C1[OH+][Pt-2]2(NC3CCCCC3N2)[OH+]P1(=O)[O-].[Na+] | 0 |
S=CN1CCN(C=S)CC1 | 0 |
Nc1ccc2c(c1)C1=NNC(=O)CC1C2 | 0 |
Nc1cccc2c1C1=NNC(=O)CC1C2 | 0 |
Oc1nnc(O)c2nc3c(nc12)c1nc2c(O)nnc(O)c2nc1c1nc2c(O)nnc(O)c2nc31 | 0 |
OCCCCn1cnc2c(O)ncnc21 | 0 |
S=C1NC(c2ccccc2)=NC(Cc2ccccc2)(c2ccccc2)N1c1ccccc1 | 0 |
O=C(Nc1ccccc1)N1C(c2ccccc2)=NC(c2ccccc2)C1c1ccccc1 | 0 |
CC1(C(=O)NCCN(CCNC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)NC3=O)CCNC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)NC3=O)CC2(C)CC(C)(C1)C(=O)NC2=O | 0 |
CC(=O)C1Cn2c(nc3ccccc32)C[Se]1 | 0 |
O=C(O)c1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21 | 0 |
COC1(O)c2cccc(Cl)c2C(=O)N1C1(C(N)=O)CCCCC1 | 0 |
CC(=O)OCC(COC(=O)C=Cc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O | 0 |
COC(=O)c1cc2c(nc1C)-c1ccccc1OS2(=O)=O | 0 |
COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.COC1OC(CS(=O)(=O)O)C(O)C(O)C1O | 0 |
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O | 0 |
Nc1ncnc2c1ncn2C1OC(CO)CC1O | 0 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 0 |
CN1CCN(C)C12C=CC=CC21CC1 | 0 |
CN1CCN(C)C12C=c1ccccc1=CC21CC1 | 0 |
C[Si](C)(C)N=C1N2C(=NC1(C(F)(F)F)C(F)(F)F)Sc1ccccc12 | 0 |
FC(F)(F)c1nc(-c2ccccc2)oc1Sc1oc(-c2ccccc2)nc1C(F)(F)F | 0 |
FC(F)(F)c1nc(-c2ccccc2)oc1Sc1nnc(Sc2oc(-c3ccccc3)nc2C(F)(F)F)s1 | 0 |
CCOC(=O)c1c[nH]c2cc3c(cc2c1=O)CCS3(=O)=O.CCOC(=O)c1c[nH]c2ccc3c(c2c1=O)S(=O)(=O)CC3 | 0 |
Cl.NCC(=CC(=O)O)c1ccc(Cl)cc1 | 0 |
CC(NC1CC1)c1ccccc1.Cl | 0 |
CCSC1(C)C(=O)c2ccccc2C(=O)C1(C)O | 0 |
C=CCC(C)(C(=O)NCCC)C(=O)c1ccccc1O | 0 |
CCCNC(=O)C(C)(Cl)C(=O)c1ccccc1O | 1 |
CCSC(=O)C1(C)OC2CCCCC2C1=O | 0 |
CCSC(=O)C1(C)Cc2ccccc2O1 | 0 |
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