smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#Cc1cc2ccccc2nc1SN | 0 |
N=c1[nH]sc2nc3ccccc3cc12 | 0 |
CC1(C)CC[P+](CCCC[P+]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F | 0 |
CC(C)=CC[PH](CCCCCC[PH](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(O)c1cc2ccccc2nc1O | 0 |
O=C1NC(O)c2cc(Cl)ccc2O1 | 0 |
O=C1NC(O)c2cc(Cl)cc(Cl)c2O1 | 0 |
O=C1NC(O)c2cc(O)ccc2O1 | 0 |
COc1ccc2c(c1)C(O)NC(=O)O2 | 0 |
CC(CO)C1OC(=O)C=C2C3(C)CC4OC4C4(C)C(=O)OC(C34)C3OC213 | 0 |
CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(=O)C(C)C | 0 |
CC(C)(C)SSC(=S)C(c1ccccc1)c1ccccc1 | 0 |
CCCCC(=S)SSC(C)(C)C | 0 |
Cc1ncc([N+](=O)[O-])n1CCOC(N)=O | 0 |
NS(=O)(=O)OCCCCCCCOS(N)(=O)=O | 0 |
O=C(O)CSC(=S)CCCCCCCCCCC(=S)SCC(=O)O | 0 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(C)C)c1 | 0 |
COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC)C2=O | 0 |
COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)CN2 | 0 |
O=c1c2ccccc2oc2cc3c(c(O)c12)CCCC3 | 0 |
CC1=NC(C)=NP(O)(Oc2ccccc2)=N1 | 0 |
CC1=CC2OC3CC(OC(=O)C=CC=CC(OCCC4=CC(=O)OC4)C(C)O)C(C)(C2(CO)CC1)C31CO1 | 0 |
C=C1C(=O)OC2C=C(CO)C3(O)CC(O)C(C)(CC(OC(=O)C(C)=CC)C12)O3 | 0 |
C=C1CCC2C(C)(C)CCCC2(C)C1Cc1cc(O)ccc1O | 0 |
c1ccc(SC2=C(Sc3ccccc3)CC2)cc1 | 0 |
CC1(COc2ccccc2OCC2(C)CO2)CO1 | 0 |
c1ccc(OCC2CO2)c(OCC2CO2)c1 | 0 |
Cc1c(O)ccc(N=O)c1O | 0 |
CC(=O)Oc1c2occc2cc2ccc(=O)oc12 | 0 |
Cc1cc(Br)c2nsnc2c1[N+](=O)[O-] | 0 |
COc1cc(Br)c2nsnc2c1 | 0 |
CC(C)n1cc(C(C)(C)C)nc1SSc1nc(C(C)(C)C)cn1C(C)C | 0 |
CC1N=C(SCc2c(F)cccc2Cl)N2C(C)N=C(SCc3c(F)cccc3Cl)N12 | 0 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)SC1=NC(C)N2C(SC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)=NC(C)N12 | 0 |
Cc1cc(C)cc(N(C2=NCCS2)C2=NCCS2)c1 | 0 |
CC1=C(C)C(N2CCOCC2)CS(=O)(=O)O1 | 0 |
C=C=CC(C)(O)c1ccc(-c2ccccc2)cc1 | 0 |
CCCCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(C#N)=Cc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
CCc1c(C)c(SC)n(C)c(=O)c1C#N | 0 |
Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12 | 0 |
CCOC(=O)C1Cc2c(n(C3CCCCC3)c(=O)n(C)c2=O)OC1c1ccccc1 | 0 |
CCOC(=O)C1Cc2c(O)nc(O)nc2OC1c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)C1Cc2c(O)nc(O)nc2OC1(C)c1ccccc1 | 0 |
Cc1cc(S)c2cc3c(cc2n1)OCO3 | 0 |
COc1ccc(C(C)=O)cc1CN1CCN(Cc2cc(C(C)=O)ccc2OC)CC1 | 0 |
COC(C(C)=CC=CC(C)=Cc1coc(C)n1)C(C)C1CC(O)C2(C)OC2C=CC(C)C2CC(CC(=O)O2)CC2OC2C(=O)O1 | 0 |
Cc1nc2sccn2c1C(N)=O | 0 |
NC(=O)c1c(Cl)nc2n1CCS2 | 0 |
Cc1nc2n(c1C(N)=O)CCS2 | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(OC)cc1)CN2 | 0 |
Cc1cc(OP2(=O)Nc3ccccc3-c3ccccc3N2)ccc1Cl | 0 |
Cc1cc2cc3ccc(Cl)nn3c2nn1 | 0 |
CC1(C)CC[P+](CCC[P+]2(c3ccccc3)CCC(C)(C)c3ccccc32)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F | 0 |
CC(C)=CC[PH](CCC[PH](CC=C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CC(OC1C(N)C(O)OC(CO)C1O)C(=O)O | 0 |
N=C(N)SCc1ccc2nsnc2c1 | 0 |
NCC(=O)NC1OC(COP(=O)(O)O)C(O)C1O | 0 |
COc1ccccc1C1=NC(C)(C)CO1 | 0 |
COP1(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O1 | 0 |
Cc1cn(C2CC3OP(C)(=O)OCC3O2)c(=O)[nH]c1=O | 1 |
CC(C)(C)C1CNP(=O)(c2ccccc2)OC1.CC(C)(C)C1CNP(=O)(c2ccccc2)OC1 | 0 |
CC(C)(C)C1CNP(C)(=O)OC1.CC(C)(C)C1CNP(C)(=O)OC1 | 0 |
CC(C)(C)C1COP(=O)(c2ccccc2)N(c2ccccc2)C1.CC(C)(C)C1COP(=O)(c2ccccc2)N(c2ccccc2)C1 | 0 |
CC(C)N(Cc1ccccc1)S(=O)(=O)c1nc(C(C)(C)C)n[nH]1 | 0 |
COC(=O)c1cc(=O)c2c(ccc3oc(=O)ccc32)[nH]1 | 0 |
CC(NC(=O)C(N)CSSCC(N)C(=O)NC(C)C(=O)O)C(=O)O | 0 |
NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O | 0 |
CC(C)CC(NC(=O)C(N)CSSCC(N)C(=O)NC(CC(C)C)C(=O)O)C(=O)O | 0 |
NC(CSSCC(N)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | 0 |
NC(CSSCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | 0 |
CC(C)C(NC(=O)C(N)CSSCC(N)C(=O)NC(C(=O)O)C(C)C)C(=O)O | 0 |
O=S(O)CCCCSSSCCCCS(=O)O | 0 |
COC(=O)NC1C(C)OC(OC2CC=C(C)C3C=CC4C(OC5CC(OC6CCC(OC7CC(O)C(OC8CCC(O)C(C)O8)C(C)O7)C(C)O6)C(OC(C)=O)C(C)O5)C(C)CC(C)C4C3(C)C(=O)C3=C(O)C4(CC(C=O)=CC(O)C4C=C2C)OC3=O)CC1(C)[N+](=O)[O-] | 0 |
CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O | 0 |
CCC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O | 0 |
CCCCC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
O=C(O)C(CO)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
COC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(C)C | 0 |
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCCC1C(=O)Oc1ccccc1 | 0 |
CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)O | 0 |
O=C1NN=C(c2ccccc2)SC1c1ccccc1 | 0 |
CN(C)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12 | 0 |
CCOP(=S)(CC)Oc1cnn(C)c(=O)c1SCC | 0 |
CCSc1c(S)cnn(C)c1=O | 1 |
S=C1CC(N2CCCC2)=Nc2ccccc2N1 | 0 |
CSC1=Nc2ccccc2N=C(N2CCCC2)C1 | 0 |
O=Cc1ccc2c(c1)C(O)NC(=O)O2 | 0 |
CC(C)OC1NC(=O)Oc2ccccc21 | 0 |
CCNC(=O)OCc1cnc(C)c(OC(=O)NCC)c1COC(=O)NCC | 0 |
O=C1NN=C2CCN3C(=O)c4ccccc4C3=C12 | 0 |
Cc1nn(-c2ccccc2)c2c1S(=O)(=O)c1ccccc1-2 | 0 |
Cc1c2ccnc(C(N)=O)c2c(C)c2c1[nH]c1ccccc12 | 0 |
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 |
COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1 | 0 |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | 0 |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O | 0 |
Nc1ncnc2[nH]c(C(O)C(O)C(O)CO)nc12 | 0 |
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