smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCCCC=C(c1ccc(OC)c(C(=O)OC)c1)c1ccc(OC)c(C(=O)OC)c1 | 0 |
Oc1cnc2c(O)cccc2c1 | 0 |
O=C1NC(C(CCCCCO)OC(=O)c2ccccc2)CO1 | 0 |
O=C1OCC2C(O)CCCCCN12 | 0 |
c1ccc(-c2ccc(-c3cc4ccccc4[nH]3)cc2)cc1 | 0 |
c1ccc(Cn2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc32)cc1 | 0 |
c1ccc(Cc2cccc3cc(-c4ccc(-c5ccccc5)cc4)[nH]c23)cc1 | 0 |
CSC1=C(SC)SC(=C2SC3=C(SC(=C4SCCS4)S3)S2)S1 | 0 |
C1CC2=C(C1)[Se]C(=C1Sc3nsnc3S1)[Se]2 | 0 |
c1ccc2c(c1)SC1=C(SC(=C3SC4=C(S3)Sc3ccccc3S4)S1)S2 | 0 |
COc1ccc(NN(O)c2ccc(OC)cc2)cc1 | 0 |
CC(=Cc1ccccn1)c1ccccn1 | 0 |
CCOP(=O)(Nc1ccccc1P(=O)(OCC)OCC)OCC | 0 |
CC(=O)ON(OC(C)=O)c1ccc(C)cc1 | 0 |
CCOP(=O)(Nc1ccc(-c2ccccc2)cc1)OCC | 0 |
CCOP(=O)(Nc1ccc(-c2ccc(N)cc2)cc1)OCC | 0 |
CCOP(=O)(OCC)c1cc(-c2ccccc2)ccc1N | 0 |
Cc1cc(C)c(N)c(CO)c1 | 0 |
Cc1cc(-c2[nH]c(C(=O)O)cc2I)on1 | 0 |
Cc1noc(-c2ccc(C(=O)O)[nH]2)c1Br | 0 |
CCOC(=O)c1cc(C2(OC)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 | 0 |
Cc1cc(-c2ccc(C(=O)O)[nH]2)on1 | 0 |
Cc1cc(-c2ccc[nH]2)on1 | 0 |
CCCCN1CCC(O)(c2cc(C(=O)O)[nH]c2-c2cc(C)no2)C1=O | 0 |
CCOC(=O)c1c[nH]c(C(=O)C=[N+]=[N-])c1C1CCN(CC)C1=S | 0 |
CC(N)=CC(=O)c1[nH]c(C(=O)O)cc1C1CCN(Cc2ccccc2)C1=O | 0 |
CCOC(=O)c1ccc(-c2onc(C)c2Br)[nH]1 | 0 |
CCON1CC(C(=O)OC)=C(O)C1=O | 0 |
CCOC(=O)c1cc(C2CCN(Cc3ccccc3)C2=O)c(C(=O)C=C(C)N)[nH]1 | 0 |
Cc1cn(C2CC3C(COC(C)N3O)O2)c(=O)[nH]c1=O | 0 |
COc1ccc(C2OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N2O)cc1 | 0 |
CC1N(O)CC2OC(n3ccc(=O)[nH]c3=O)C(O)C21O.CC1N(O)CC2OC(n3ccc(=O)[nH]c3=O)C(O)C21O | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(=O)NO | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C12OC2C(=O)NN | 0 |
CC(C)(C)[Si](C)(C)OCC1OC(n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1CC(=N)NO | 0 |
Cc1cn(C2CC(NC(=O)NO)C(CO)O2)c(=O)[nH]c1=O | 0 |
CCc1c(Cc2cc(C)cc(C)c2)n(COCCC[Se]c2ccccc2)c(=O)[nH]c1=O | 1 |
Cc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O | 1 |
CC(=O)OCCCOCn1c(Cc2ccccc2)c(C)c(=O)[nH]c1=O | 1 |
Clc1ccc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | 0 |
Clc1ccc(Oc2ccc(N=Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 | 0 |
Oc1ccccc1C=Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | 0 |
CCOc1cc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)ccc1O | 0 |
COc1cc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc(OC)c1OC | 0 |
CN(C)c1ccc(C=Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | 0 |
O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1 | 0 |
CCOc1cc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)ccc1O | 0 |
COc1cc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc(OC)c1OC | 0 |
CN(C)c1ccc(C2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)N2C3C=CC(C3)C2C(Cl)(Cl)Cl)cc1 | 0 |
CCC(CON(C)c1ccccc1)(SC)SC | 0 |
CSC1C(=O)Nc2ccc3ccccc3c21 | 0 |
CSC1(Cc2ccccn2)C(=O)Nc2cccc([N+](=O)[O-])c21 | 0 |
CC(CC1C2CCCC1C2)=NNC(N)=O | 0 |
COC(=O)CCC1=CCC2(SC)C(=O)Nc3cccc1c32 | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2CCCCCC1 | 0 |
CC12CC1C(c1cccc([N+](=O)[O-])c1)(c1cccc([N+](=O)[O-])c1)N=N2 | 0 |
CC(=O)OC1C2CCC1C1C2N=NN1c1ccc([N+](=O)[O-])cc1 | 0 |
CSc1sc(C)cc1-c1nsc(=O)o1 | 0 |
O=P1(N2CCOCC2)OCCO1 | 0 |
Cl.[N-]=[N+]=NCc1nc(N)c2c3c(sc2n1)CCCC3 | 0 |
CCc1cc(-c2nsc(=O)o2)c(S(=O)(=O)CC)s1 | 0 |
N1=C2NONC2=NC2N=C3NONC3=NC12 | 0 |
O=C(ON=c1ccc(=O)c(=NOC(=O)c2ccccc2)c1=O)c1ccccc1 | 0 |
CNC(=O)C1(C#N)C(c2ccccc2)C(C#N)(C(=O)NC)C1c1ccccc1 | 0 |
O=S(=O)(N=[Se](=O)(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
Cc1cc(-c2no[n+]([O-])c2-c2cc(C)sc2S(C)(=O)=O)c(S(C)(=O)=O)s1 | 0 |
Cc1nc2c(sc3nc4c(cc32)CCC4)c(=O)o1 | 0 |
O=C1c2n[nH]nc2C(=O)c2n[nH]nc21 | 0 |
NN=c1nc2[nH]o[nH]c-2nc1=NN | 0 |
[O-][N+](=Nc1ncc(-c2ccccc2)cn1)c1ncc(-c2ccccc2)cn1 | 0 |
CCCCCNc1no[nH]c1=N | 0 |
CC(C)(C)N1NC1C1NN1C(C)(C)C | 0 |
CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O | 0 |
Clc1cc(C(c2cc(Cl)sc2Cl)c2cc(Cl)sc2Cl)c(Cl)s1 | 0 |
N#CNC(=N)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3 | 0 |
O=C1CSc2nc3ccccc3n2C=NN1 | 0 |
CC1=CCC2CC1NC(=O)CCOCCC(=O)NC2(C)C | 0 |
Oc1ccc(N=C2CCC(=C(c3ccccc3)c3ccc(Nc4ccc(O)cc4)cc3)CC2)cc1 | 0 |
O=C(NC(=S)NC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
COC(=O)CSC(=S)Nc1nnc(NC(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC | 0 |
c1cc2nnnn2nc1N1CCCC1 | 0 |
CCOCc1c(C)cc(C)c(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2(C#N)C(=O)OCC)c1C | 0 |
Nc1ccc(S2(c3ccc(N)cc3)C=C(c3ccccc3)C(c3ccccc3)=C2)cc1 | 0 |
Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(N)cc6)oc5c4)cc3o2)cc1 | 0 |
O=S(=O)(c1ccc(NC2=NC(c3ccc(O)cc3)(c3ccccc3O)c3ccccc32)cc1)c1ccc(NC2=NC(c3ccc(O)cc3)(c3ccccc3O)c3ccccc32)cc1 | 0 |
c1ccc2c(c1)C1=Nc3ccc(cc3)-c3nc4cc(ccc4o3)NC3=NC(=Nc4ccc5nc(oc5c4)-c4ccc(cc4)NC2=N1)c1ccccc13 | 0 |
Cc1cc(OCC(=O)NN=CC(Br)=Cc2ccccc2)nc(SCC(=O)NN=CC(Br)=Cc2ccccc2)n1 | 0 |
CCCCCC=C1c2ccccc2C=Cc2ccccc21 | 0 |
COC(=O)c1cc(C(=CCCO)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | 0 |
COC(=O)c1cc(C(=C2CC2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | 0 |
C=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 0 |
O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])ccc1Cl | 0 |
COc1ccc(-c2c(N)n(-c3nc4ccccc4s3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | 0 |
Nc1c(-c2cccc3ccccc23)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 | 0 |
Cn1c(C(C#N)c2ncccc2[N+](=O)[O-])nc2ccccc21 | 0 |
N#Cc1c(N)n(-c2nc3ccccc3s2)c(=O)c2cc([N+](=O)[O-])ccc12 | 0 |
CC(NC(=O)Cn1c(Cl)nc2ccccc21)c1ccccc1 | 0 |
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