smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cn1cnc(N2CCCC2)c(C#N)c1=O | 0 |
Cn1cnc(N2CCCC2)c(C#N)c1=S | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(C)c1=S | 0 |
N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=O | 0 |
N#Cc1c(N2CCCC2)ncn(-c2ccccc2)c1=S | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(-c2ccccc2)c1=S | 0 |
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=O | 0 |
N#Cc1c(N2CCCC2)ncn(Cc2ccccc2)c1=S | 0 |
CCOC(=O)c1c(N2CCCC2)ncn(Cc2ccccc2)c1=S | 0 |
CCOC(=O)Cn1sc2ncc([N+](=O)[O-])cc2c1=O | 1 |
CC12Nc3c(Cl)cc(Cl)cc3N1C(=O)c1ccccc12 | 0 |
COc1c(C(=O)O)cccc1-c1cccc(C(=O)NCCN(CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)CCNC(=O)c2cccc(-c3cccc(C(=O)O)c3OC)c2OC)c1OC | 0 |
COc1c(C(=O)NCCN(CCNC(=O)c2cccc(-c3cccc(C(=O)N(C)C)c3OC)c2OC)CCNC(=O)c2cccc(-c3cccc(C(=O)N(C)C)c3OC)c2OC)cccc1-c1cccc(C(=O)N(C)C)c1OC | 0 |
COC(=O)C1=NN2c3ccccc3C(=O)OCCC2C1 | 0 |
COC(=O)C1=NN2c3ccccc3C(=O)OCCC2(C)C1 | 0 |
Nc1c2ccccc2nc2ccc3c(=O)cc(-c4ccccc4)oc3c12 | 0 |
COc1cccc2c(=O)oc(-c3ccccc3C)nc12 | 0 |
Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)c1 | 0 |
CCCCCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | 0 |
CCNC(=O)c1c(O)nc2ccccc2c1O | 0 |
O=C(NCc1ccccc1)c1c(O)nc2ccccc2c1O | 0 |
O=C(NCCc1ccccc1)c1c(O)nc2ccccc2c1O | 0 |
O=C(NCc1ccccc1Cl)c1c(O)nc2ccccc2c1O | 0 |
CCOC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | 0 |
O=C(NCCN1CCOCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | 0 |
O=C(NCCN1CCCC1)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | 0 |
CCN(CC)CCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | 0 |
O=c1nc2ccc3sc4ccccc4c(=O)c3n2c(=O)[nH]1 | 0 |
CN(C)CCCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 | 0 |
S=c1sc2nc(Cl)nc(Cl)c2s1 | 0 |
Clc1nc(Cl)c2sc(=[Se])sc2n1 | 0 |
CN(C)c1ccc(C2=C([O-])c3cc(-[n+]4ccccc4)ccc3C2=O)cc1 | 0 |
Oc1ccc([I+]c2ccccc2)cc1O.[Br-] | 0 |
Nc1nc([O-])c([I+]c2ccccc2)c(O)n1 | 0 |
COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 | 0 |
Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 | 0 |
O=C1Cc2c([nH]c3ccc(F)cc23)-c2ccccc2N1 | 0 |
OCC1SC(n2cnc3c(O)ncnc32)C(O)C1O | 0 |
COc1cc2c(cc1O)C1Cc3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4Cc3ccc(O)cc3)C(C2)N1C | 0 |
O=C(O)CCSCc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(CSCCC(=O)O)c5ccccc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ccccc12.[NaH] | 1 |
COCCN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21 | 0 |
COCCN(C(=O)c1ccccc1)C1CCC2(SCCS2)c2[nH]c3ccccc3c21 | 0 |
COCCN(C(=O)c1ccccc1)C1CCC(=O)c2[nH]c3ccccc3c21 | 0 |
COC(CN(C(C)=O)C1CCC2(SCCS2)c2[nH]c3ccccc3c21)OC | 0 |
COC(CN(C(=O)c1ccccc1)C1CCC2(SCCS2)c2[nH]c3ccccc3c21)OC | 0 |
COCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21 | 0 |
COCCNC1CCC(=O)c2[nH]c3ccccc3c21 | 0 |
CCC1(O)CN(CCOC)C2CC1C(=O)c1[nH]c3ccccc3c12 | 0 |
O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)cc2OS(=O)(=O)O)oc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12.[KH] | 0 |
O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c12.[KH] | 0 |
CCCCCC(=Nc1nn[nH]c1C(N)=O)OCC | 0 |
CCCCCC(=O)Nc1nc[nH]c1C(N)=O | 0 |
CCCCCC(=O)Nc1nn[nH]c1C(N)=O | 0 |
CCCCCC(=O)Nc1nn[nH]c1C#N | 0 |
CCCCCOC(=O)C(=O)Nc1nn[nH]c1C(N)=O | 0 |
CCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C12CO2 | 0 |
COc1cc(C(=O)OC2C(OC)OC3COC(c4ccccc4)OC3C2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
O=c1c2ccccc2oc2c1ccc1ncccc12 | 0 |
Cc1c2ncccc2cc2oc3ccccc3c(=O)c12 | 0 |
CN(C)c1ccc(-c2ccc(N(C)C)c3n[se]nc23)c2n[se]nc12 | 0 |
O=S1(=O)c2ccccc2C(Nc2ccccc2)N1c1ccccc1 | 0 |
COCn1c(=O)n(C)c(=O)c2c1nc1c(c(=O)n(C)c(=O)n1COC)[n+]2[O-] | 0 |
O=c1[nH]c2nccn2c(Cl)c1Br | 0 |
O=c1[nH]c2nccn2c2c1SCCN2 | 0 |
c1cc2nsnc2c2c[nH]cc12 | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCN1.I | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCCN1.I | 0 |
CN(N=C(C(=O)O)c1ccccc1)C1=NCCCCN1.I | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCN1.I | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCCN1.I | 0 |
CN(N=Cc1ccc2ccccc2c1)C1=NCCCCN1.I | 0 |
C(=NNC1=NCCN1)c1ccc2ccccc2c1.I | 0 |
C(=NNC1=NCCCN1)c1ccc2ccccc2c1.I | 0 |
C(=NNC1=NCCCCN1)c1ccc2ccccc2c1.I | 0 |
COc1cc(C=NNC2=NCCN2)ccc1O.I | 0 |
COc1cc(C=NNC2=NCCCN2)ccc1O.I | 0 |
COc1cc(C=NNC2=NCCCCN2)ccc1O.I | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCN1.I | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCCN1.I | 0 |
C(Cc1ccc2c(c1)OCO2)=NNC1=NCCCCN1.I | 0 |
CN(NC(=O)CCCl)C1=NCCN1.I | 0 |
CN(NC(=O)CCCl)C1=NCCCCN1.I | 0 |
CN(NC(=O)c1ccco1)C1=NCCN1.I | 0 |
CN(NC(=O)c1ccco1)C1=NCCCCN1.I | 0 |
CCOC(=O)C(=O)C(=O)NN(C)C1=NCCN1.I | 0 |
I.O=C(CCCl)NNC1=NCCN1 | 0 |
I.O=C(CCCl)NNC1=NCCCN1 | 0 |
I.O=C(CCCl)NNC1=NCCCCN1 | 0 |
I.O=C(NNC1=NCCN1)c1ccco1 | 0 |
I.O=C(NNC1=NCCCN1)c1ccco1 | 0 |
CCOC(=O)CC(=O)C(=O)NNC1=NCCN1.I | 0 |
CCOC(=O)CC(=O)C(=O)NNC1=NCCCN1.I | 0 |
I.O=C(O)c1ccccc1C=NN(CCO)C1=NCCN1 | 0 |
I.O=C(O)c1ccc(C=NN(CCO)C2=NCCN2)cc1 | 0 |
I.OCCN(N=Cc1ccc2ccccc2c1)C1=NCCN1 | 0 |
Cc1nnc2n(c1=O)CCN2C.I | 0 |
Cc1nnc2n(c1=O)CCCN2C.I | 0 |
CN1NC2=NCCCN2C1=O | 0 |
O=C1N(CCO)NC2=NCCCN12 | 0 |
CC(C=NN(C)C1=NCCCN1)=NN(C)C1=NCCCN1.I | 0 |
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