smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C[n+]1cn(CC(=O)c2ccccc2)c(C(N)=O)c1N.[Br-] | 0 |
COc1cc(-c2nnc3n2NC=C(C(=O)O)S3)cc(OC)c1OC | 0 |
Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O | 0 |
O=C(O)CN(CC(=O)O)Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(CN(CC(=O)O)CC(=O)O)n1 | 0 |
C#Cc1cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)nc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1 | 0 |
CCOC(OC(C)=O)C1C=CC(C)N(c2ccc([N+](=O)[O-])cc2)O1 | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C31 | 0 |
O=C1NC(=O)C2C1C1C=C3c4ccccc4N(c4ccccc4)C32C2C(=O)NC(=O)C12 | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1c3ccccc3n(-c3ccccc3)c21 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccc3)c21 | 0 |
COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O | 0 |
COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O | 0 |
CC1CCCC2(O1)OC1CC(=O)OC1C1=C2C(=O)c2ccccc2C1=O | 0 |
COC(=O)CCC(=O)CC(=O)C(=O)Nc1ccc(F)cc1 | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O | 0 |
CCOC(=O)Cc1nc2ccc3c(c2nc1O)C(=O)c1ccccc1C3=O | 0 |
CCCCN(CC)C(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C | 0 |
COc1cccc(NC(=O)C(CS(=O)(=O)CCC(C(C)=O)C(C)=O)=NNC(C)(C)C)c1 | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1c(C)cc(Br)cc1C | 0 |
CCOP(=O)(OCC)C(C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1Cl | 0 |
COC(=O)C(CC(C)=O)CS(=O)(=O)CC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
COC(=O)C(=NO)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 | 0 |
CC(=O)c1ccc(NC(=O)C(CC(=O)c2sc(-c3cccnc3)nc2C)=NNC(N)=O)cc1 | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C | 0 |
CC(=O)c1ccc(NC(=O)C(=O)C(C#N)CC(C)(C)C=O)cc1 | 0 |
COc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(C)(C)C)c(OC)c1 | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NN)C(=O)Nc1cc(C)c(Cl)cc1S(=O)(=O)O | 0 |
O=C(Cc1nc2c3c(ccc2nc1O)C(=O)c1ccccc1C3=O)C(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] | 0 |
CC(C)(C=O)CC(C#N)C(=NNC(N)=O)C(=O)Nc1ccccc1C(N)=O | 0 |
COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)cc2Cl)s1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1 | 0 |
CNN=C(CC(=O)c1sc(NNC(C)=O)nc1C)C(=O)Nc1ccc(OC)cc1OC | 0 |
CNN=C(CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)s1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)cc2)s1 | 0 |
N#Cc1ccccc1NC(=O)C(=NN)C(C(=O)c1ccncc1)C1OC(=O)c2ccccc21 | 0 |
COC(=O)C(C(=NN)C(=O)Nc1cc(Cl)ccc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
COc1ccc(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c([N+](=O)[O-])c1 | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NN)C(C(=O)c1ccc(Cl)c(Cl)c1)C1OC(=O)c2ccccc21 | 0 |
CNN=C(Cc1occc(=O)c1O)C(=O)Nc1ccccc1C | 0 |
CNN=C(Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1 | 0 |
NN=C(C(=O)Nc1cccc(Cl)c1)C(C(=O)c1ccc(O)cc1O)C1OC(=O)c2ccccc21 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)s1 | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)s1 | 0 |
CNN=C(C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(C)cccc2C(C)C)s1 | 0 |
COC(=O)C(=O)C(C(=NN)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
Cc1cc(C)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | 0 |
Cc1cc(-c2ccccc2)nc(Nc2cc3ccccc3[nH]2)n1 | 0 |
Cc1cc(-c2ccccc2)nc(Nc2nc3ccccc3o2)n1 | 0 |
N.O=C(O)c1cc(C(=CCCBr)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | 1 |
CCCCCCCCCCC(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1.N | 1 |
COC(=O)c1cc(C(=CCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 1 |
CCCCCCCCCC=C(c1cc(Br)c(O)c(C(=O)O)c1)c1cc(Br)c(O)c(C(=O)O)c1.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=CCCC5CCC6(C)C(CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)CCC4(C)C3CCC12C | 0 |
COc1ccc(C2OC(=O)c3ccnc(O)c32)cc1 | 0 |
O=C1CN2CC(c3ccccc3)OC2c2ccccc2N1 | 0 |
CCCC1(CCCNC(=O)c2ccccc2)OCc2ccccc2CO1 | 0 |
O=S(c1ccccc1)C1CC2C3CC4C2C4C31 | 0 |
CC(C)N(C(C)C)[PH]12O[PH]3(N(C(C)C)C(C)C)O[PH](N(C(C)C)C(C)C)(O[PH](N(C(C)C)C(C)C)(O1)[Mo]3(C#[O+])(C#[O+])(C#[O+])C#[O+])[Mo]2(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
CC(C)N(C(C)C)[PH]12O[PH]3(N(C(C)C)C(C)C)O[PH](N(C(C)C)C(C)C)(O[PH]4(N(C(C)C)C(C)C)O[PH](N(C(C)C)C(C)C)(O1)[Cr]34(C#[O+])(C#[O+])C#[O+])[Cr]2(C#[O+])(C#[O+])(C#[O+])C#[O+] | 0 |
CC(C)C(=O)N1Cc2cc(Cl)cc(Cl)c2OC(=O)c2ccccc21 | 0 |
COc1c(C)c(O)c2c(c1C)OC(c1ccccc1)CC2=O | 0 |
COc1cc2c(c(O)c1C)C(=O)CC(c1ccccc1)O2 | 0 |
COc1c(C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C | 0 |
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C | 0 |
CC1(C)OC2CC3COC(=O)C3CC2O1 | 0 |
CC(C)CN(CC(C)C)C(=O)C1CCCCC1C(=O)O | 0 |
O=C(O)C1CCCCC1C(=O)N(C1CCCCC1)C1CCCCC1 | 0 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1C.[NaH] | 1 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=S)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1C.[NaH] | 1 |
C=CCc1cc(OC)c2c(c1)C(O)CC(c1ccccc1)O2 | 0 |
C=CCc1cc(OC)c2c(c1)C(O)CC(c1ccc(OC)c(OC)c1)O2 | 0 |
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O | 0 |
COc1cc(C)c(C(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc1O | 0 |
C=CCc1cc(OC)c(O)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c1 | 0 |
C=CCc1cc(OC)c2c(c1)C(OC)CC(c1ccc(OC)c(OC)c1)O2 | 0 |
COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O | 0 |
CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)CC2=O | 0 |
C=C1CC(c2ccc(O)c(OC)c2)Oc2c(OC)cccc21 | 0 |
C=CCc1cc(OC)c2c(c1)C(OC(C)=O)CC(c1ccc(OC)c(OC)c1)O2 | 0 |
COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC | 0 |
COc1cc(C(=O)C(CO)Oc2ccccc2OC)ccc1O | 0 |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 1 |
NC(Cc1ccccc1)c1nccs1 | 0 |
ClC(Cl)=C1C(=C(Cl)Cl)C(Cl)(Cl)C1(Cl)Cl | 0 |
CC(C)c1c2[nH]c3ccccc3c2c(C(C)C)c2[nH]c3ccccc3c12 | 0 |
CN1CCCC2(CCCc3ccccc32)C1.Cl | 0 |
CCOC(=O)c1c(CN2CCNCC2)nc2ccc(Cl)cc2c1-c1ccccc1 | 0 |
CCOC(=O)C=C1Nc2ccccc2C(c2ccccc2)=NC1OC(C)=O | 0 |
Cl.Clc1ccc(CCn2cncn2)c(Cl)c1 | 0 |
Cl.c1ccc(CCn2cncn2)cc1 | 0 |
COc1ccc(CCn2cncn2)cc1.Cl | 0 |
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