smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O | 0 |
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | 0 |
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1 | 0 |
CC(=O)OCC1OC(Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OC1COC(Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(NC(=S)Nn2c(-c3ccccc3)nc3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(NC(=S)Nn2c(=O)[nH]c3ccccc3c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
OCC(O)C(O)C(O)C=NNc1nc(O)c2ccccc2n1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)OC(C)=O | 0 |
CC(=O)OCC1OC(NC(=S)CCSc2nc3ccccc3c(=O)n2-c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
OCC(O)C(O)C(O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | 0 |
OCC(O)C(O)C(O)C(O)C=NNc1nc(O)c2ccccc2n1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)=NNc1nc(O)c2ccccc2n1 | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NNc1nc(O)c2ccccc2n1)OC(C)=O | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Cl)cc1 | 0 |
O=c1nc2[nH]ncn2c2ccccc12 | 0 |
O=c1c2ccccc2nc2[nH]ncn12 | 0 |
N#CC1(C#N)C(c2ccccc2)C=CC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N | 0 |
CC(C)Nc1n[nH]c(=O)n1C(C)C | 0 |
Cc1c(C)c(C)c(-n2[nH]c(=O)n(C)c2=O)c(C)c1C | 0 |
COc1ccc(-n2c(=O)n(C)c(=O)n2-c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1 | 0 |
CC(=O)Nc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1 | 0 |
Cc1cc(C)c(C)c(-n2[nH]c(=O)n(C)c2=O)c1C | 0 |
COc1ccc(-n2c(=O)n(-c3ccccc3)c(=O)n2-c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(-c2c(-c3ccc(OC)cc3)n3c(=O)n(C)c(=O)n23)cc1 | 0 |
CCCNC(=O)N(C)C(=O)N1N=C(c2ccccc2)C1c1ccccc1 | 0 |
CN(C)C(=O)N1NC(c2ccccc2)C1c1ccccc1 | 0 |
CC1(C23CC4CC(CC(C4)C2)C3)n2c(=O)n(-c3ccccc3)c(=O)n2C1(C)C12CC3CC(CC(C3)C1)C2 | 0 |
Cn1c(=O)n2n(c1=O)C(C)(C13CC4CC(CC(C4)C1)C3)C13CC4CC(CC1C4)CC23 | 0 |
O=c1[nH][nH]c(=O)n1N=Cc1ccccc1 | 0 |
COc1ccc(C=NN2CC(=O)N3C4C=CC(CC4)N3C2=O)cc1 | 0 |
O=c1n(N=Cc2ccccc2)c(=O)n2n1C1C=CC2CC1 | 0 |
O=c1n(N=S(=O)(c2ccccc2)c2ccccc2)c(=O)n2n1C1C=CC2CC1 | 0 |
O=c1[nH]c(=O)n2n1C1C=CC2CC1 | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1CCC2CC1 | 0 |
Nn1c(=O)n2n(c1=O)C1CCC2C1 | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1Cc3ccccc3C12 | 0 |
O=C1N(C2CCCCC2)C(=O)N1C1CCCCC1 | 0 |
c1ccc(C2ON2CCCN2OC2c2ccccc2)cc1 | 0 |
CC(C)(CCC(C)(C)N1OC1c1ccccc1)N1OC1c1ccccc1 | 0 |
ON=C1CCCCC(=NO)CCCC1 | 0 |
O=C(Nc1ccccc1)n1[nH]c(=O)n(-c2ccccc2)c1=O | 0 |
CC(C)(C)C1=CC(C)(n2[nH]c(=O)n(-c3ccccc3)c2=O)C=C(C(C)(C)C)C1=O | 0 |
O=c1n(Cc2ccccc2)c(=O)n2c(=O)n(Cc3ccccc3)c(=O)n12 | 0 |
N#Cc1nc(CN2C(=O)c3ccccc3C2=O)oc1N | 0 |
N#Cc1nc(CSCc2ccccc2)oc1N | 0 |
COC(c1ccccc1)(c1nc(C#N)c(N)o1)C(F)(F)F | 0 |
N#CCc1nc(C#N)c(N)o1 | 1 |
CN(C)CCON=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 | 0 |
CC(=O)OC1CCC2C3CCC4=CC(=NOCCN(C)C)CCC4(C)C3CCC12C.O=C(O)C(=O)O | 0 |
CC12CCC(=NOCCN3CCCCC3)C=C1CCC1C2CCC2(C)C(O)CCC12.O=C(O)C(=O)O | 0 |
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4s3)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
CC(c1ccccc1)n1c(N)c(-c2nc3ccccc3s2)c2ccc([N+](=O)[O-])cc2c1=O | 0 |
COc1cccc(CCn2c(N)c(-c3ccccc3)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
COc1cccc(CCn2c(N)c(-c3cc(Cl)cc(Cl)c3)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
CC(c1ccccc1)n1c(N)c(-c2ccccn2)c2ccc([N+](=O)[O-])cc2c1=O | 0 |
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
COc1cccc(CCn2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
COc1cc(OC)cc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)c1 | 0 |
CC(c1ccccc1)n1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O | 0 |
N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c(=O)c2cc([N+](=O)[O-])ccc12 | 0 |
N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1sc1ccccc12 | 0 |
N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1[nH]c1ccc(C(F)(F)F)cc12 | 0 |
N#Cc1c(=O)c2ccccc2n2ccccc12 | 0 |
N#Cc1c(=O)c2ccccc2n2c1[nH]c1ccccc12 | 0 |
N#Cc1c(=O)c2cccnc2n2c1[nH]c1ccccc12 | 0 |
Cn1c2ccccc2n2c3ccccc3c(=O)c(C#N)c12 | 0 |
N#Cc1c(=O)c2cc([N+](=O)[O-])ccc2n2c1[nH]c1ccccc12 | 0 |
N#CC(C(=O)c1ccccc1F)c1nc2ccccc2[nH]1 | 1 |
N#Cc1c(Cl)c2ccccc2n2c1nc1ccccc12 | 0 |
COc1cccc(CCNc2c(C#N)c3nc4ccccc4n3c3ccccc23)c1 | 0 |
N#Cc1c(NCCc2ccc(F)cc2)c2ccccc2n2c1nc1ccccc12 | 0 |
N#Cc1c(Cl)c2cccnc2n2c1nc1ccccc12 | 0 |
N=C(N)NCCCC(NC(=O)OCCCCn1ccc(=N)[nH]c1=O)C(=O)O | 0 |
N=C(N)NCCCC(NC(=O)OCCCCCn1ccc(=N)[nH]c1=O)C(=O)O | 0 |
N=C(N)NCCCC(NC(=O)OCCCCCCn1ccc(=N)[nH]c1=O)C(=O)O | 0 |
Cc1cn(CCOCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCCCOC(=O)NC(CCCNC(=N)N)C(=O)O)c(=O)[nH]c1=O | 0 |
NC(=O)NCCCC(NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O | 0 |
NC(=O)NCCCC(NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | 0 |
NC(=O)NCCCC(NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O | 0 |
Cc1cn(CCOCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | 0 |
Cc1cn(CCCCCCOC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O | 0 |
COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl | 0 |
CN(C)CCNC(=O)c1cccc2c(NCCN(C)C)c3ccccc3nc12.Cl | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N(C)C)c3ccccc43)[nH]c2c(OC)c1OC | 0 |
CCCC(=O)Nc1cc(C=CC(=O)N2CC(CCl)c3c2cc([N+](=O)[O-])c2ccccc32)n(C)c1 | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3ccccc43)[nH]c2c(OC)c1OC | 0 |
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccccc4[N+](=O)[O-])c3nc12.[Cl-] | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4ccc([N+](=O)[O-])s4)c3nc12.[Cl-] | 0 |
O=C1CCCCC(=O)OC2(CCCCC2=O)CC1 | 0 |
CCOc1ccccc1N1CSc2nnc(-c3ccccc3)n2C1 | 0 |
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