smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)NC(CCCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1 | 0 |
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(C)N=O | 0 |
CC(=O)NC(CCCCN(Cc1ccccc1)C(=O)N(C)N=O)C(=O)NCc1ccccc1 | 0 |
CC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | 0 |
Cl.NCCCNCCCCNCCCNCc1c2ccccc2c(CNCCCNCCCCNCCCN)c2ccccc12 | 0 |
CCn1c(C)nn2c(=O)c3ccccc3nc2c1=O | 0 |
C=C(C=CC=C(CO)CCC=C(C)C)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(C)O)C1O | 1 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=S)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1.[NaH] | 1 |
NNC(=O)CC(=O)Nc1ccccc1F | 0 |
Cc1ccc(N(C(=O)CC(=O)NN)C(=O)c2ccccc2Cl)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C(=O)NN)cc1 | 0 |
CC1=NN(C(=O)CC(=O)N(C(=O)c2ccccc2Cl)c2ccc(C)cc2)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
CC1=NN(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccc(N(C(=O)CC(=O)N2N=C(c3ccccc3)C(N=Nc3ccc([N+](=O)[O-])cc3)C2=O)C(=O)c2ccc(Cl)cc2)cc1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c2-c2ccccc2)cc1 | 0 |
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c1-c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3Cl)c2-c2ccccc2)cc1 | 0 |
O=C(CC(=O)n1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)c1-c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
Cc1cccc(NC(=O)c2cc3cc(N=Nc4ccccc4Cl)ccc3oc2=O)c1 | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc2cc(N=Nc3ccccc3Cl)ccc2oc1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(N=[N+]=[N-])C(=O)NC(=O)COc1ccccc1 | 0 |
N=CCCN(CCC=N)c1ccc(C=C2CN(NC(=O)c3ccc(Cl)cc3)C(c3ccccc3)=N2)cc1 | 0 |
COc1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=Nc1cccc(C(=O)O)c1 | 0 |
N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2cc(Cc3ccc(O)c(C(=O)O)c3)c(O)c(C(=O)O)c2)C=CC1=O | 0 |
N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O | 0 |
N.O=C(O)c1cc(Cc2cc(C(c3ccc(O)c(C(=O)O)c3)c3ccc(O)c(C(=O)O)c3)cc(C(=O)O)c2O)ccc1O | 1 |
N.O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c(C(=O)c3ccc(O)c(C(=O)O)c3)c2)ccc1O | 1 |
N.O=C(O)C1=CC=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C1=O | 0 |
COC(=O)c1cc(C(=CCC23CC4CC(CC(C4)C2)C3)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
Oc1cc2c(cc1C(c1cc3c(cc1O)OCO3)c1cc3c(cc1O)OCO3)OCO2 | 0 |
O=c1[nH]nc2n1-c1ccccc1-n1c-2n[nH]c1=O | 0 |
c1ccc2c(c1)-n1nnnc1-c1nnnn1-2 | 0 |
O=c1c2ccccc2nc2n1-c1ccccc1SC2 | 0 |
Clc1ccc(-c2nnc3c4nnc(-c5ccc(Cl)cc5Cl)n4c4ccccc4n23)c(Cl)c1 | 0 |
Cc1nnc2n1-c1ccccc1-n1c(C)nnc1-2 | 0 |
COc1ccc(C2=NN(C(C)=O)c3nc4ccccc4nc3O2)cc1 | 0 |
Cc1ccc(S(=O)(=O)OCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCC(=O)O)CCC43)C2)cc1.N | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(CO)CCC4(C)C3CCC12C | 0 |
C=C1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)OC)CCC32)C1 | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | 0 |
C=C1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1.N | 0 |
CC(=O)SCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1.N | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(CSC(C)=O)CCC4(C)C3CCC12C | 0 |
CCCCCCC(O)CCC1CCCC(C)N1 | 0 |
CCCCCCCCCCCCCC1CCC(CC)N1 | 0 |
C=CCCCCCCCCCCCC1CCC(CC)N1 | 0 |
C=CCCCCC1CCC2CCC(CCCCC=C)N12 | 0 |
C=CCCCCC1CCC2CCC(CCCC)N12 | 0 |
CCC1CCC2CCCC(C)N12 | 0 |
CCCCCCC1CCC2CCCC(C)N12 | 0 |
CCCC1CC2CCCCN2C2CCCN12 | 0 |
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O | 0 |
NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O.O=[N+]([O-])O | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1cc2ccccc2oc1=O | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(C2=CC=C(Cl)CC2)C1=O)c1cc2ccccc2oc1=O | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(C)c2)C1=O)c1cc2ccccc2oc1=O | 0 |
COc1ccc(N2C(=O)C(=C(C)c3cc4ccccc4oc3=O)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1ccc(N(CCC#N)CCC#N)cc1C | 0 |
O=C(O)C12C3CCC(C3)C1(C(=O)O)C1CCC2C1 | 0 |
CCOC(=O)C1([N+](=O)[O-])C2CCCCC21 | 0 |
CC(C)CCCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.[NaH] | 0 |
CC(C)CCCC(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(O)CCC4(C)C3CCC12C.[NaH] | 0 |
CC(=O)OC1C(COS(=O)(=O)O)OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)=O)CCC43)C2)C(OC(C)=O)C1OC(C)=O.CCN(CC)CC | 0 |
CC(=O)C1CCC2C3CC=C4CC(OC5OC(COS(=O)(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C.CCN(CC)CC | 0 |
CC(C)CCCC(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C.[NaH] | 0 |
CCCCCCCCCCCCn1nc(C)c(C(=S)SCCCCCCCC)c1O | 0 |
CCCCCCCCCCCCSC(=S)c1c(C)nn(CCCCCCCCCCCC)c1O | 0 |
CCSC(SCC)=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CCCCCCCCSC(SCCCCCCCC)=C1C(=O)N(c2ccccc2)N=C1C | 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1SCCS1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1SCCCS1 | 0 |
CCOC(=O)C(=Cc1ccccc1)C(=O)O | 0 |
COc1ccccc1C=C(C#N)C(=O)c1ccccc1 | 0 |
COc1ccc(C=CC(C(=O)O)C(=O)O)cc1 | 0 |
CC1(c2ccccc2)CC12C(=O)NC(=O)NC2=O | 0 |
COc1cccc(C2CC23C(=O)NC(=O)NC3=O)c1 | 0 |
CC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1 | 0 |
N#CC(=Cc1ccccc1Br)C(=O)c1ccccc1 | 0 |
N#Cc1ccc(C(C2C(=O)NC(=O)NC2=O)C2C(=O)NC(=O)NC2=O)cc1 | 0 |
COCC(OC)C(CC=C(C#N)C#N)OC | 0 |
N#CC(=Cc1ccccc1F)C(=O)c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccccc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc(C#N)cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)N(CC)CC | 0 |
CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)N(CC)CC | 0 |
Nc1c2c(nc3ccccc13)CCCC2.O=C1OC(C(O)CO)C(O)=C1O | 0 |
Nc1c2c(nc3ccccc13)CCCC2.O=C(O)CCC(=O)C(=O)O | 0 |
COC1C(=[N+]=[N-])C(=O)NC(=O)N1C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C1O | 0 |
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