smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C(=O)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)c1ccccc1 | 0 |
O=CCC1C(=O)CC2CCCC21 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1 | 0 |
Cc1ccc2[nH]c(Sc3c([N+](=O)[O-])ncn3C)nc2c1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cc(F)c(Cl)cc2[nH]1 | 0 |
COc1cc2nc(Sc3c([N+](=O)[O-])ncn3C)[nH]c2cc1OC | 0 |
COc1ccc(OC)c2[nH]c(Sc3c([N+](=O)[O-])ncn3C)nc12 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cccnc2[nH]1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2o1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2s1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nc2cccnc2s1 | 0 |
Cc1cc(C)cc(Sc2c([N+](=O)[O-])ncn2C)c1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ccccc1C(=O)O | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ccccc1N | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ccccn1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncccn1 | 0 |
Cc1cc(C)nc(Sc2c([N+](=O)[O-])ncn2C)n1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nccc(O)n1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncc[nH]1 | 0 |
Cn1ccnc1Sc1c([N+](=O)[O-])ncn1C | 0 |
CCn1c(C)nc([N+](=O)[O-])c1Sc1ncc[nH]1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nccn1-c1ccccc1 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nccn1-c1cccc2ccccc12 | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnnn1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnnn1-c1ccccc1 | 0 |
Cn1cnc([N+](=O)[O-])c1SC1=NCCS1 | 0 |
CCOC(=O)CSc1c([N+](=O)[O-])ncn1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc[nH]1 | 0 |
Cn1cnnc1Sc1c([N+](=O)[O-])ncn1C | 0 |
Cn1cnnc1Sc1c([N+](=O)[O-])nc(-c2ccc([N+](=O)[O-])cc2)n1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(C(F)(F)F)n1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(Cl)cc2)n1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2cccnc2)n1C | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(Cl)cc2)[nH]1 | 0 |
COc1ccc(-c2nnc(Sc3c([N+](=O)[O-])ncn3C)[nH]2)cc1 | 0 |
CCC(C)C(N)C(=O)NC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)CC)C(C)CC | 0 |
CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O)C(C)C | 0 |
CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | 0 |
CC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)O)C(C)O | 0 |
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O | 0 |
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O | 0 |
CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O | 0 |
CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)O | 0 |
CCC(C)C(N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NCC(=O)O)C(C)CC)C(C)O | 0 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)O | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O)C(C)C | 0 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)C(C)O | 0 |
CCN(CCCl)CCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | 0 |
COc1ccc2nc3ccccc3c(NCCCCCN(C)CCCl)c2c1.Cl | 0 |
CCN(CCCl)CCCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | 0 |
COC(=O)c1ccc(NC=C(C#N)c2ccsc2)cc1 | 0 |
CN=S(=O)(CC1(O)CC2OC1C1OC(C)(C)OC21)c1ccccc1 | 0 |
CCN(CC)C(c1ccc(N(C)C)cc1)C(c1ccc(N(C)C)cc1)N(CC)CC | 0 |
CC(=O)OC1CSCC(OC(C)=O)C1[N+](=O)[O-] | 0 |
CC(C)(C)C(=O)N1C(C(=O)O)Cc2ccccc2C1Cc1ccccc1 | 0 |
COC(=O)C1=C(C(=O)OC)C2(CCCCCC2=O)OC1=O | 0 |
O=C(c1ccccc1)c1c(-c2ccccc2)sc2nc3ccccc3nc12 | 0 |
CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 | 0 |
O=C1c2c(O)cccc2C(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 | 0 |
O=C1CC2CCCN2C(c2ccccc2)C1 | 0 |
O=C(O)CCC1(Br)CCCCC(Br)C1=O | 0 |
N=C1NC2=C(CCCC2)C(c2cccs2)S1 | 0 |
COc1cc2nc(NCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC.Cl | 0 |
Cn1[nH]c(=N)nc1N=S(C)(C)=N | 0 |
O=C(Sc1sc(=S)sc1SC(=O)c1ccccc1)c1ccccc1 | 0 |
CN(C)c1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
Cc1c(C(Cc2ccccc2N(C)C(=O)C=CC(=O)O)c2c[nH]c3ccccc23)c2ccccc2n1C | 0 |
Cc1c(C2Cc3ccccc3N2)c2ccccc2n1C.Cl | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C=CC(=O)O | 0 |
Cc1c(C2Cc3ccccc3N2C(=O)C=CC(=O)O)c2ccccc2n1C | 0 |
O=C(O)CCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12 | 0 |
O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O | 0 |
O=C1C(=NO)C2CCC1C2 | 0 |
CCOC1C2C=CC(C2)C1[N+](=O)[O-] | 0 |
O=C(Cc1ccccc1[N+](=O)[O-])C(CO)c1ccccc1[N+](=O)[O-] | 0 |
O=c1oc2ccccc2[n+](=O)[c-]1-c1ccccc1 | 0 |
CC1C(O)=C(O)c2ccccc2N1O | 0 |
COc1ccc(C23C(=O)c4ccccc4N2OC2C(=O)N(c4ccccc4)C(=O)C23)cc1 | 0 |
C[C-]1C(=O)C(=O)c2ccccc2[N+]1=O | 0 |
C=C(C(=C)P(=S)(c1ccccc1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1 | 0 |
S=P(c1ccccc1)(c1ccccc1)C1(C2(P(=S)(c3ccccc3)c3ccccc3)CC2)CC1 | 0 |
C=C(C(=C)P(=S)(C(C)C)C(C)C)P(=S)(C(C)C)C(C)C | 0 |
N=C1NCCC1(c1ccccc1)c1ccccn1 | 0 |
N=C1NCC(c2ccccn2)C1c1ccc(F)cc1 | 0 |
COc1ccc(C2C(=N)NCC2c2ccccn2)cc1 | 0 |
COc1cc2c(cc1OC(=O)CC(C)O)C1C(OC2=O)C(OC(C)=O)C=C2CCN(C)C21 | 0 |
Oc1cc(O)c(Oc2cccc(O)c2O)c(O)c1 | 0 |
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