smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#Cc1c(Cl)nc2ccccc2c1N=[N+]=[N-] | 0 |
[N-]=[N+]=Nc1c(Cc2ccccc2)c(Cl)nc2ccccc12 | 0 |
[N-]=[N+]=Nc1c(Cl)c(Cl)nc2ccccc12 | 0 |
CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cccc2cnccc12)CCC(=O)ON1C(=O)CCC1=O | 0 |
CC(=O)OC1C(COC(=O)c2ccccc2)OC(Nc2ncc(-c3ccc(Br)cc3)s2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | 0 |
Cc1ccc(-c2cnc(NC3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)s2)cc1 | 0 |
Br.NC1OC(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | 0 |
CC(=O)OCC1OC(OC(C)=O)C(Nc2ncc(-c3ccc(C)cc3)s2)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCCCCCCCCCCCOCC(CCl)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)COP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC(N)C(=O)O.N | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)CC1O.[NaH] | 0 |
CCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)CC1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | 0 |
CCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | 0 |
CCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=N)[nH]c2=O)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OCC(N)C(=O)O.N | 0 |
CCCCCCCCCCCCCCCCP(=O)([O-])OCC[N+](C)(C)C | 0 |
CC1(C)C=C(C=NNc2ccc([N+](=O)[O-])cc2)C(C#N)=C(O)C1(C#N)C#N | 0 |
Cc1ccc(SC(C)C(O)(C(N)=O)c2ccccc2)cc1 | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CC(P(=O)(O)O)P(=O)(O)O)C(=O)O)C(=O)O)cc1.[NaH] | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCC(P(=O)(O)O)P(=O)(O)O)C(=O)O)cc1.[NaH] | 0 |
O=[Sb](O)(O)c1ccccc1 | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCC(O)CO)ccnc12.Cl | 0 |
CN(CCCl)CCCn1ccnc1[N+](=O)[O-].Cl | 0 |
O=C(O)CCCc1ccc(N(CCCl)OCCCl)cc1 | 0 |
CCCNC(=O)Cn1c(C)cc2ccccc21 | 0 |
Cc1cc2ccccc2n1CC(=O)NCC(C)C | 0 |
CCN(CC)C(=O)Cn1c(C)cc2ccccc21 | 0 |
Cc1cc2ccccc2n1CC(=O)N1CCCC1 | 0 |
CCCNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 | 0 |
CC(C)CNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 | 0 |
CCN(CC)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 | 0 |
O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCCC1 | 0 |
O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCOCC1 | 0 |
CC1=CC2(C)CC3=C(C1)[NH+](c1ccc(C)cc1)[Ti]1456(C7=C1[C-]4C5=C76)([NH+]3c1ccc(C)cc1)[NH+](c1ccc(C)cc1)c1c2[nH]c2ccc(C)cc12 | 0 |
CC(=O)N1C(C(=O)NNc2ccccc2)CSC1c1ccccc1 | 0 |
CCOC(=O)NNC(=O)C1CSC(c2ccccc2)N1C(C)=O | 0 |
COc1ccc(COC(=O)NNC(=O)C2CSC(c3ccccc3)N2C(C)=O)cc1 | 0 |
CC(=O)N1C(C(=O)NC2CCCCC2)CSC1c1ccccc1 | 0 |
CC(=O)N1C(C(=O)NN2CCOCC2)CSC1c1ccccc1 | 0 |
CN1CCN(CC(=O)N2CCCn3c2nc2ccccc2c3=O)CC1 | 0 |
O=C(CN1CCN(c2ccccn2)CC1)N1CCCn2c1nc1ccccc1c2=O | 0 |
O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCn2c1nc1ccccc1c2=O | 0 |
Cc1cc2nnc(C(N)=O)c(N)c2cc1C | 0 |
NC(=O)c1nnc2ccc(F)cc2c1N | 0 |
NC(=O)c1nnc2cc(F)ccc2c1N | 0 |
NC(=O)c1nnc2cc(F)c(F)cc2c1N | 0 |
NC(=O)c1nnc2c(F)cccc2c1N | 0 |
Nc1c(C(=O)O)nnc2ccc(Cl)cc12 | 0 |
Nc1c(C(=O)O)nnc2cc(Cl)ccc12 | 0 |
Nc1c(C(=O)O)nnc2cc(Cl)c(Cl)cc12 | 0 |
I.OCCN(C1=NCCN1)[N+](=Cc1ccc(Cl)cc1)[CH-]c1ccc(Cl)cc1 | 0 |
I.N#Cc1ccc(C=[N+]([CH-]c2ccc(C#N)cc2)N(CCO)C2=NCCN2)cc1 | 0 |
I.OCCN(C1=NCCN1)[N+](=Cc1ccccc1O)[CH-]c1ccccc1O | 0 |
CC(=O)OCCN(C1=NCCN1)[N+](=Cc1ccc(C#N)cc1)[CH-]c1ccc(C#N)cc1.I | 0 |
I.O=C(O)c1ccccc1C=NNC1=NCCCCN1 | 0 |
I.O=C(O)c1ccccc1C=NNC1=NCCN1 | 0 |
I.O=C1Nc2ccccc2C1=NNC1=NCCCCN1 | 0 |
CN(N=Cc1ccccc1C(=O)O)C1=NCCCCN1.I | 0 |
CN(N=Cc1ccc(Cl)cc1)C1=NCCCCN1.I | 0 |
CN(N=Cc1ccc(Cl)c(Cl)c1)C1=NCCCCN1.I | 0 |
CN(N=Cc1ccc(Cl)c(Cl)c1)C1=NCCN1.I | 0 |
CN(N=Cc1ccccn1)C1=NCCCCN1.I | 0 |
CN(N=Cc1ccccn1)C1=NCCCN1.I | 0 |
CN(N=Cc1ccccn1)C1=NCCN1.I | 0 |
C(C=NNC1=NCCCCN1)=NNC1=NCCCCN1.I | 0 |
C(C=NNC1=NCCCN1)=NNC1=NCCCN1.I | 0 |
C(C=NNC1=NCCN1)=NNC1=NCCN1.I | 0 |
CC(C=NNC1=NCCCCN1)=NNC1=NCCCCN1.I | 0 |
CC(C=NNC1=NCCCN1)=NNC1=NCCCN1.I | 0 |
CN(N=CC=NN(C)C1=NCCCCN1)C1=NCCCCN1.I | 0 |
CN(N=CC=NN(C)C1=NCCCN1)C1=NCCCN1.I | 0 |
CN(N=CC=NN(C)C1=NCCN1)C1=NCCN1.I | 0 |
I.O=C(NNC1=NCCCN1)Nc1ccccc1 | 0 |
I.O=C(NNC1=NCCCCN1)Nc1ccc(Cl)cc1 | 0 |
I.S=C(NNC1=NCCCN1)Nc1ccccc1 | 0 |
I.S=C(NNC1=NCCN1)Nc1ccccc1 | 0 |
CNC(=S)NNC1=NCCCCN1.I | 0 |
CNC(=S)NNC1=NCCCN1.I | 0 |
I.S=C(NNC1=NCCCCN1)Nc1ccc(Cl)cc1 | 0 |
CN(NC(=O)c1ccc(Cl)cc1)C1=NCCCCN1.I | 0 |
CN(NC(=O)c1cccs1)C1=NCCCCN1.I | 0 |
CN(NC(=O)c1cccs1)C1=NCCCN1.I | 0 |
CN(NC(=O)c1cccs1)C1=NCCN1.I | 0 |
CNN=C(C=Cc1ccccc1)C(C)C | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 0 |
CCOP(=O)(OCC)OC1CC(n2cnc3c(N(CC)CC)ncnc32)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CCOP(=O)(OCC)OC1CC(n2cc(C)c(=O)n(C)c2=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CCOC(=O)C1=C(O)C(=O)NC(C(=O)OCC)=C(c2ccccc2)C1 | 0 |
CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(=CC)CO)C12 | 0 |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O | 0 |
COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC(C)=O | 0 |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1O | 0 |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC | 0 |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1 | 0 |
COc1ccccc1C1C2=C(COC2=O)OC(C)(C)Oc2cc3c(cc21)OCO3 | 0 |
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