smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
c1ccc2c(c1)N=C(c1cccc3ccccc13)CC(c1cccc3ccccc13)S2 | 0 |
O=S1c2ccccc2N=C(c2cccs2)CC1c1ccccc1O | 0 |
Cc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3S2)cc1 | 0 |
Clc1ccc(Cc2nc3ccccc3s2)c(Cl)c1 | 0 |
Cc1ccc(C2=Nc3ccccc3SC(c3cccc4c3OCO4)C2)cc1 | 0 |
CCOC(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)=NNC(=O)C(=O)NN | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=O)C(=O)NN | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
CC(C(=O)c1ccc(Cl)cc1)C1OC(=O)C(Cl)=C1Cl | 0 |
O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NO | 0 |
CCCCNC1=C(C(=O)OCC)C(=O)CO1 | 0 |
N=C(N)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CC(C)(C)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)c(Cl)c2)N=C1C | 0 |
Cc1ccc(C)c(NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 | 0 |
O=C1OC(CC(=O)c2ccc(Cl)c(Cl)c2)C(Cl)=C1Cl | 0 |
Cc1cc(Cl)ccc1NC(=O)CC1SC(=N)NC1=O | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 | 0 |
O=C(O)CSc1nnc(-c2ccccc2)[nH]1 | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(Cl)cc3)=NC2=O)cc1 | 0 |
O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3C)S2)c1 | 0 |
COc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.[NaH] | 1 |
C[N+]1(CCNP(=S)(NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4.O | 0 |
O=[N+]([O-])c1ccc(-c2cnc3ccccn23)cc1 | 0 |
CN(C)CC1=C(O)C(=O)c2ccccc2C1=O | 0 |
CC(=O)c1c(O)ccc(O)c1-n1nc(C)c([N+](=O)[O-])c1C | 0 |
CN1CNC2C(=O)CCC2c2ccccc21 | 0 |
COc1cc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
COc1cc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1OC | 0 |
COc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1OC | 0 |
COc1cc(Nc2nc3cc(C(F)(F)F)ccc3nc2C)cc(OC)c1OC.Cl | 0 |
N#CC1=C(N)Oc2c(ccc3cccnc23)C1c1ccccc1 | 0 |
C=CC(C)(C)c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O | 0 |
O=C(O)C#CC(=O)O | 0 |
O=[N+]([O-])c1ccccc1C=Cc1ccccn1 | 0 |
O=C1N(O)C2(C=CCCC2)C(=NO)C12CCCCC2 | 0 |
COc1ccc2c(c1)C(=O)CC(C(=O)O)C2 | 0 |
CC(=O)Nc1ccccc1C=Cc1ccccn1 | 0 |
CCOC(=O)C1Cc2ccc(OC)cc2C2=CC(=O)CCC21 | 0 |
COc1ccc(CC(CC(=O)O)NC(C)=O)cc1 | 0 |
O=C(Cc1ccccc1)NC(C(=O)c1ccccc1)c1ccccc1 | 0 |
N#Cc1cc2ccncc2c2ccccc12 | 0 |
O=C1C(=Cc2ccccn2)c2ccccc2N1Cc1ccccc1 | 0 |
O=C1Nc2ccccc2C1(O)Cc1ccccn1 | 0 |
O=C1Nc2ccccc2C1=Cc1ccccn1 | 0 |
O=C1C(O)=C(C2CCCCC2)C(=O)c2ccccc21 | 0 |
COc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)c(OC)c1.[Cl-] | 0 |
O=C(O)c1c2c(nc3ccccc13)CCCC2 | 0 |
COc1cnc2cc3c4c(cccc4c2c1)NC3=O | 0 |
CN1CCC23CCCCC2C1CC1=C3CC(=O)CC1.[O-][Cl+3]([O-])([O-])O | 0 |
COc1ccc2c(c1OC)C13CCCCC1C(C2)[N+](C)(C)CC3.[I-] | 0 |
COc1ccc2c(c1O)C1=CC(=O)CCC13CCN(C)C3C2 | 0 |
C(=Cc1ccnc2ccccc12)c1ccnc2ccccc12 | 0 |
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | 0 |
Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1 | 0 |
O=[N+]([O-])c1ccc(Cc2ccccc2)cc1 | 0 |
c1ccc(C2=Nc3ccccc3N=C(c3ccccc3)C2)cc1 | 0 |
O=C(NC(=O)C(Cc1ccccc1)c1ccccc1)C(Cc1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(c1ccccc1)c1cccc(C(C(=O)OCC)c2ccccc2)n1 | 0 |
CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O | 0 |
Cc1ccccc1-n1c(C)nc2ccccc2c1=O | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | 0 |
N#CCc1ccccc1C(=O)O | 0 |
CCOC(=O)C(Cc1ccccc1)C(=O)OCC | 0 |
c1ccc(Cc2nc3ccccc3[nH]2)cc1 | 0 |
[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1 | 0 |
O=C1COCC(=O)N1 | 0 |
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)n1 | 0 |
C=CCC(C(=O)NC(N)=O)c1ccccc1 | 0 |
O=C(Cc1ccccc1)NC(=O)Nc1ccccc1 | 0 |
O=C(CC(=O)Nc1ccccc1)Nc1ccccc1 | 0 |
OC(c1ccccc1)c1ccc(C(O)c2ccccc2)cc1 | 0 |
OC(c1ccccc1)c1cccc(C(O)c2ccccc2)c1 | 0 |
O=C1c2ccccc2-c2cccc3cccc1c23 | 0 |
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 | 0 |
O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 | 0 |
O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1 | 0 |
c1ccc(C2(c3ccccc3)SCCCS2)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Br | 0 |
COc1ccc(NC(C)=O)c(Cl)c1 | 0 |
CC(=O)Nc1cc(C)ccc1Cl | 0 |
O=C(Cc1ccccc1)Nc1ccccc1Cl | 0 |
CC(=O)NC(=O)C(C(C)=O)c1ccccc1 | 0 |
O=[N+]([O-])c1cc(NN=C(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1 | 0 |
CN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21 | 0 |
CC(=O)NC(=O)CC(=O)c1ccccc1 | 0 |
O=C(NC(=O)C(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1 | 0 |
O=C(NC(=O)c1ccccc1O)c1ccccc1 | 0 |
CC(=O)NC(=O)c1ccccc1O | 0 |
O=C(CC(=O)c1cccnc1)NC(=O)c1ccccc1 | 0 |
O=C(NC(=O)c1ccccc1)Nc1ccccc1 | 0 |
O=C(CC(=O)c1ccc(Cl)cc1)Cc1ccc2ccccc2n1 | 0 |
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