smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=CCON=C(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
C=CCONC(=O)c1ccc(Cl)cc1 | 0 |
O=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 | 0 |
COC(=O)CC1(C)C(O)C2OC(C)(C)OC2C1O | 0 |
Cc1nnnn1C1C(C#N)CC2C3CCC4=Cc5nnnn5CCC4(C)C3CCC21C | 0 |
NC(=O)c1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl | 0 |
CCCCNCc1cc(S(=O)(=O)N2CCCCC2)c2cccnc2c1O | 0 |
c1ccc(P(c2ccccc2)c2ccc(P(c3ccccc3)c3ccccc3)nn2)cc1 | 0 |
CCCCCCCCCCCCCCCCOC1OC(CBr)C(O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1O | 0 |
CCCCCCCCCCCCCCCCOC1OC(CS(=O)(=O)S(=O)(=O)CC2OC(OCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOC1OC(CSSCC2OC(OCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOC1OC(CCSSC2OC(OCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OCCCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCOC1OC(CS(=O)(=O)O)C(O)C(O)C1O.[NaH] | 0 |
CCCCOc1cc(C[S+]2CCCC2)c(OC)cc1C[S+]1CCCC1.[Cl-] | 0 |
COc1cc(C[S+]2CCCC2)c(SC)cc1C[S+]1CCCC1.[ClH2+] | 0 |
CCOC(=O)c1c(O)nc2sc3ccccc3n2c1=O | 0 |
Nc1nc(O)c2ncn(C(CCO)SCCO)c2n1 | 0 |
Cl.c1ccc2c(c1)[nH]c1c2nc2ccccn21 | 0 |
COC(=O)C1(O)c2ccccc2N=C2C1CCN2C | 0 |
CN(C)CCc1ccc(Cl)cc1Cl.Cl | 0 |
Cl.Clc1ccc(CCN2CCOCC2)c(Cl)c1 | 0 |
O=c1ccn(C2OC(CO)CC2F)c(=O)[nH]1 | 0 |
Cc1cn(C2OC(CO)CC2F)c(=O)[nH]c1=O | 0 |
CN1CC(O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)C1.ClC(Cl)Cl | 0 |
O=C1OC(c2ccc(Cl)c3ccccc23)c2ccccc21 | 0 |
CSc1ccc(C2OC(=O)c3ccccc32)c2ccccc12 | 0 |
CC1=C(C)C2(OC1=O)C(O)C(C)C1(O)CCC3C4CC=C5CC=CC(=O)C5(C)C4CC2(O)C31C | 0 |
Fc1ccc2c(c1)CN(CCN1COc3ccc(F)cc3C1)CO2 | 0 |
C=C1C(=O)C23CC1CC(O)C2C1(CCCC(C)(COC(C)=O)C1C=O)COC3=O | 0 |
CCCCCCCCCCOCC(COCCOCC(COCCCCCCCCCC)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O.[NaH] | 0 |
CCCCCCCCCCOCC(COCCOCC(COCCCCCCCCCC)OS(=O)(=O)O)OS(=O)(=O)O.[NaH] | 0 |
CSCCOC(=O)c1cc(NC(=S)c2ccoc2C)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(F)(F)F)c1 | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCCC2)c1 | 1 |
O=C(O)CCC(O)=C1S(=O)(=O)OCCOS1(=O)=O.[NaH] | 0 |
COP(=O)(CC(=O)C1OC(C)(C)OC1C(O)COCc1ccccc1)OC | 0 |
CC1(C)OC2C(=O)OC(COCc3ccccc3)C2O1 | 0 |
COc1ccc2c(c1)OC1(OCCO1)C1C2CCC2(C)C1CCC21OCCO1 | 0 |
CNc1ccc2nc(O)ccc2c1[N+](=O)[O-] | 0 |
CC(=O)N(C)c1ccc2c(ccc[n+]2[O-])c1[N+](=O)[O-] | 0 |
CC(=O)N(C)c1ccc2ncccc2c1[N+](=O)[O-] | 0 |
CNc1ccc2ncccc2c1[N+](=O)[O-] | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(N2CCOCC2)C(O)C(C)O1.Cl | 0 |
COCC(C#N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | 0 |
COC(=O)c1ncc2c(O)nc3ccccc3c2c1C(=O)OC | 0 |
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3 | 0 |
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C | 0 |
CC(C)C1=CC23CCC4C(C)(C)CCCC4(C(=O)O2)C3=CC1=O | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Nc1ccccc1 | 0 |
O=CN(c1ccccc1)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1=NCN=2 | 0 |
Cc1ccc(N(C=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])c3c2=[N+]([O-])CN=3)cc1 | 0 |
N#Cc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1 | 0 |
O=C1c2ccccc2C(=O)N1N=Cc1ccc(O)cc1 | 0 |
O=C1c2ccccc2C(=O)N1N=Cc1ccc(Br)cc1 | 0 |
CN(C)c1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1 | 0 |
CC(=O)Nc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1 | 0 |
CCOc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1 | 0 |
O=C1c2ccccc2C(=O)N1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
COc1cccc(OC)c1C=NN1C(=O)c2ccccc2C1=O | 0 |
CC=NN1C(=O)c2ccccc2C1=O | 0 |
O=c1cc2ccccc2nn1Cc1cccc(Cl)c1 | 1 |
O=c1cc2ccccc2nn1Cc1ccccc1Cl | 0 |
Cc1ccccc1Cn1nc2ccccc2cc1=O | 0 |
O=c1cc2ccccc2nn1-c1ccccc1Cl | 0 |
Cc1ccccc1CN1CC=c2ccccc2=N1 | 1 |
Cn1nc2ccccc2cc1=O | 0 |
CN1Nc2ccccc2CC1=O | 0 |
Oc1nnc2ccccc2c1Cl | 0 |
Oc1nnc2ccccc2c1Cc1ccccc1 | 0 |
Cc1ccc(Cc2c(O)nnc3ccccc23)cc1 | 0 |
COc1ccc(Cc2c(O)nnc3ccccc23)cc1 | 0 |
COc1ccc(C=NN2C(=O)Cc3ccccc32)cc1 | 0 |
O=C1Cc2ccccc2N1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=C1Cc2ccccc2N1N=Cc1ccc(O)cc1 | 0 |
COc1ccc(C=C2C(=O)N(NC(C)=O)c3ccccc32)cc1 | 0 |
CC(=O)NN1C(=O)C(Cc2ccccc2)c2ccccc21 | 0 |
O=C1C(=Cc2ccccc2)c2ccccc2N1N=Cc1ccccc1 | 0 |
CC(=O)N(N=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C | 0 |
CC(C)(C)C(=O)OCC1CCC(n2cnc3c(O)nc(N)nc32)O1 | 0 |
COCN1COCN(C)C1=O | 0 |
CCOCN1COCN(C)C1=O | 0 |
CC1(C)C2CCC13CS(=O)(=O)N(C(=O)C1CC=CCC1)C3C2 | 0 |
CC(=O)OC1OC2C(NC(=O)OC(C)(C)C)C1CC2(OCc1ccccc1)OCc1ccccc1 | 0 |
O=C1NC2C3CC(OCc4ccccc4)(OCc4ccccc4)C2OC3O1 | 0 |
CCOC(=O)NC1C2CC(=O)C(O2)C1OCc1ccccc1 | 0 |
CCOC(=O)NC1C(CC(=O)OC)OC2OC(C)(C)OC21 | 0 |
CC(=O)OC1(C#N)CC2OC1C1NC21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COC1(OC)CC2OC1C1N=NN(C(=O)OC(C)(C)C)C21 | 0 |
CC(C)(C)OC(=O)N1N=NC2C1C1CC(OCc3ccccc3)(OCc3ccccc3)C2O1 | 0 |
CC(C)(C)C(=O)ON1N=NC2C3CC(OCc4ccccc4)(OCc4ccccc4)C(O3)C21 | 0 |
c1ccc(COC2(OCc3ccccc3)CC3OC2C2N=NNC32)cc1 | 0 |
O=C(OCc1ccccc1)N1N=NC2C1C1CC(OCc3ccccc3)(OCc3ccccc3)C2O1 | 0 |
O=C(OCc1ccccc1)N1N=NC2C3CC(OCc4ccccc4)(OCc4ccccc4)C(O3)C21 | 0 |
CC(=O)OC1CCN2C(=O)C=CC(OCc3ccccc3)C12 | 0 |
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