smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)(C)c1cc(C(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O.[NaH] | 0 |
CC(C)(C)c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(C)(C)C)c1O.[NaH] | 1 |
CC(C)(C)C1=CC(=C(P(=O)(O)O)P(=O)(O)O)C=C(C(C)(C)C)C1=O.[NaH] | 0 |
O=C1N=C2N=C(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)N2Sc2ccccc21 | 0 |
O=C1NC(=O)c2c1n(Cc1ccccc1)c(=O)n2Cc1ccccc1 | 0 |
O=C1c2c(n(Cc3ccccc3)c(=O)n2Cc2ccccc2)C(=O)N1Cc1ccccc1 | 0 |
NC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 | 0 |
CCOC(=O)c1cn(Cc2ccccc2)c(=O)n1Cc1ccccc1 | 0 |
CN(N=O)C(=O)ON1C(=O)CCC1=O | 0 |
NC(CCCNCc1ccccc1)C(=O)O | 0 |
NC(CCCNCc1ccccc1O)C(=O)O | 0 |
NC(CCCCNCc1ccccc1)C(=O)O | 0 |
NC(CCCCNCc1ccccc1O)C(=O)O | 0 |
NCC(NC(=O)OCc1ccccc1)C(=O)O | 0 |
COS(=O)(=O)OCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
O=C(NCCCl)SCCO | 0 |
CCOC(=O)CSC(=O)NCCCl | 0 |
COC(=O)C1C(O)CC(c2ccccn2)N(Cc2ccccc2)C1c1ccccn1 | 0 |
CC(=NNC(=S)Nc1ccccc1)C1C2CCC(C2)C1CC=CCCCC(=O)O | 0 |
CCC(=O)OC(C)CC1SCCCS1 | 0 |
CCN(CC)C(=CCl)Nc1ccccn1.[O-][Cl+3]([O-])([O-])O | 0 |
CCNc1c(C(=O)N(CC)CC)c(O)nc2ncccc12 | 0 |
C1=NN(Cc2ccccc2)C(N(Cc2ccccc2)Cc2ccccc2)N1 | 0 |
CC(=NNC(=O)CC(=O)N(C(=O)c1ccccc1Cl)c1ccc(C)cc1)c1cc2ccccc2oc1=O | 0 |
CC(=NNC(=O)CC(=O)Nc1ccccc1Cl)c1cc2cc(N=Nc3ccccc3Cl)ccc2oc1=O | 0 |
COc1ccc(NC(=O)CC(=O)NN=C(C)c2cc3cc(N=Nc4ccccc4Cl)ccc3oc2=O)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1ccccc1 | 0 |
Cc1cccc(NC(=O)C=Cc2ccc(N(CCC#N)CCC#N)cc2C)c1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1ccccc1Cl | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1cccc(Cl)c1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1CC1N=C(c2ccccc2)OC1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2ccccc2)N(N)C1=O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1CN(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2ccccc2)C(c2ccccc2)=N1 | 0 |
Cc1cccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)c1 | 0 |
CCOC(=O)c1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=Nc1ccc(C(=O)O)cc1 | 0 |
N#CCCN(c1ccc(C=Nc2nc(-c3ccccc3)cs2)cc1)S(=O)(=O)c1ccccc1 | 0 |
CC(C)(C)c1cc2c(OP(c3ccccc3)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)C2 | 0 |
CC12CCc3ccccc3C1=NNC(=O)C2 | 0 |
CC1OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC1=O | 0 |
N#CC(=Nc1ccccc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 | 0 |
CO.OCC1OC(OCC(COCc2ccccc2)OCc2ccccc2)C(O)C(O)C1O | 0 |
OC1C(CBr)OC(OCC(COCc2ccccc2)OCc2ccccc2)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC.ClC(Cl)Cl | 0 |
CCCc1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 0 |
CCCCc1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 0 |
CCCCCCCc1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 0 |
CCCCCC.CCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
CCCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
CCCCCCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
CCCCCCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O.ClC(Cl)Cl | 0 |
CCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O | 0 |
CCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.ClC(Cl)Cl | 0 |
CCCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.ClC(Cl)Cl | 0 |
CCCCCCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.ClC(Cl)Cl | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(OC)cc4)cc3c2)cc1 | 0 |
CCOc1ccccc1N=Nc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3)cc2c1 | 0 |
CCOc1ccccc1N=Nc1ccc2oc(=O)c(C(C)=O)cc2c1 | 0 |
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3cccc(Cl)c3)c2-c2ccccc2)cc1 | 0 |
N#CCCN(c1ccc(-c2nnc(NC(=O)CNNC(=O)CC(=O)Nc3ccccc3)s2)cc1)S(=O)(=O)c1ccccc1 | 0 |
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccc(OC)cc3)c2-c2ccccc2)cc1 | 0 |
O=c1ccc2nc3cc(Br)ccc3sc-2c1 | 0 |
O=c1ccc2nc3cc(Cl)ccc3sc-2c1 | 0 |
O=c1c(Br)cc2nc3ccccc3sc-2c1Br | 0 |
O=c1c(Cl)cc2nc3ccccc3sc-2c1Cl | 0 |
Cc1ccc2nc3c(Cl)cc(=O)cc-3sc2c1 | 0 |
Cc1cc(=O)cc2sc3cc(Cl)ccc3nc1-2 | 0 |
Cc1c2nc3ccccc3sc-2cc(=O)c1C | 0 |
Cc1cc(=O)cc2sc3c(C)cccc3nc1-2 | 0 |
Cc1ccc2nc3c(C)cc(=O)cc-3sc2c1 | 0 |
Cc1ccc2sc3cc(=O)cc(C)c-3nc2c1 | 0 |
Cc1ccc2nc3cc(C)c(=O)cc-3sc2c1 | 0 |
Cc1ccc(C)c2sc3cc(=O)ccc-3nc12 | 0 |
Cc1ccc2nc3c(Cl)c(C)c(=O)cc-3sc2c1 | 0 |
Cc1ccc2nc3c(C)c(Cl)c(=O)cc-3sc2c1 | 0 |
CCN(CC)CCOc1ccc(C(=C2CCCCC2)c2ccc(OCCN(CC)CC)cc2)cc1 | 0 |
CCN(CC)CCNC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)NCCN(CC)CC | 0 |
O=C1CCC(=O)c2ccccc2N1 | 0 |
O=C1CCC(=O)c2cc(Br)ccc2N1 | 0 |
O=C1CCC(=O)c2sccc2N1 | 0 |
O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1 | 0 |
O=C1Cc2c([nH]c3ccccc23)-c2cc(Br)ccc2N1 | 0 |
CC(C)=CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 | 0 |
CCOC(=O)CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 | 0 |
CC=CC=CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 | 0 |
CC(=O)Oc1ccccc1C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21 | 0 |
CC(=O)OC(C)C(=O)C1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 | 0 |
O=C1c2c(O)cccc2C(C(=O)CCCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21 | 0 |
O=C1c2c(O)cccc2C(C(=O)CCCCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21 | 0 |
O=C1c2c(O)cccc2C(C(=O)CCCCCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c2cccc(O)c21 | 0 |
Cc1ccc(SC2C(C)(C)N(C(C)C)P2(=O)N(C(C)C)C(C)C)cc1 | 0 |
O=C1C(=Cc2ccc(F)cc2)C(=O)c2ccccc21 | 0 |
O=C1C(=Cc2c(O)cc(O)cc2O)C(=O)c2ccccc21 | 0 |
O=C1C2=C(c3ccccc31)C(c1ccccc1)NC(=S)N2 | 0 |
O=C1C2=C(c3ccccc31)C(c1cccc(Cl)c1)NC(=S)N2 | 0 |
CC(C)c1ccc(C2NC(=S)NC3=C2c2ccccc2C3=O)cc1 | 0 |
O=C1C2=C(c3ccccc31)C(c1ccccc1)N1C(=O)CSC1=N2 | 0 |
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