smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(Cl)C(=O)NC(=O)N(C2CC(N=[N+]=[N-])C(CO)O2)C1N=[N+]=[N-] | 1 |
CC1(Br)C(=O)NC(=O)N(C2C=CC(CO)O2)C1N=[N+]=[N-] | 1 |
COC(=O)C1CC2C=CC=CC(=O)C2(C)C1 | 0 |
C[Si](C)(C)c1ccc(-c2sc(-c3ccc([Si](C)(C)C)s3)c3c2C[Si]2(C3)Cc3c(-c4ccc([Si](C)(C)C)s4)sc(-c4ccc([Si](C)(C)C)s4)c3C2)s1 | 0 |
COc1ccc2c3c1OC1(C)C4(OC)C=CC5(c6c(O)ccc(O)c64)C(C2)N(C)CCC351 | 0 |
Cn1ccc(=NS(=O)(=O)c2ccccc2)cc1 | 0 |
Cc1cccc2[n+]1C1C3OC(c4ccccc43)C1S(=O)N2.[FH+][B-]([FH+])([FH+])[FH+] | 0 |
CC(=O)NC1C(O)CN2C(=O)C(=O)OC(C(O)CO)C12 | 0 |
CCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)CC)cc1C21Oc2ccccc2-c2c1c1ccccc1n2CC | 0 |
CCCCN(CCCC)C(=Nc1ccccc1)N(CCCC)CCCC | 0 |
O=P(O)(OCC(O)O)OCC(O)O | 0 |
Cn1c(NC(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21 | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
N=c1[nH]c2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
Cl.Cn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21 | 0 |
Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccccc1 | 0 |
Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1 | 0 |
CC1c2c(Cl)nc3ccccc3c2Oc2c1c(Cl)nc1ccccc21 | 0 |
CC(C)CC(=O)N1CCN(C(=O)CC(C)C)c2ccccc21 | 0 |
Clc1ccccc1C1=NN(c2ccccc2)C2c3cc(Br)ccc3OCC12 | 0 |
Clc1ccccc1C1=NN(c2ccccc2)C2c3ccccc3OCC12 | 0 |
Clc1cccc2c1OCC1C(c3ccccc3)=NN(c3ccccc3)C21 | 0 |
Clc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | 0 |
Brc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | 0 |
Clc1ccc(C2=NN(c3ccccc3)C3c4cc(Br)ccc4OCC23)cc1 | 0 |
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C3c4cc(Br)ccc4OCC23)c1 | 0 |
Cc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | 0 |
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)C3c4ccccc4OCC23)c1 | 0 |
COc1ccc2c(c1)C1C(CO2)C(c2ccccc2)=NN1c1ccccc1 | 0 |
Clc1ccc2c(c1)-c1c3c(nn1-c1ccccc1)-c1ccccc1SC3O2 | 0 |
Fc1ccc2c(c1)SC1Oc3ccccc3-c3c1c-2nn3-c1ccccc1 | 0 |
Cc1ccc2c(c1)-c1c3c(nn1C)-c1ccccc1SC3O2 | 0 |
COc1cccc2c1OC1Sc3ccccc3-c3nn(-c4ccccc4)c-2c31 | 0 |
Cc1ccc2c(c1)-c1c3c(nn1-c1ccccc1)-c1ccccc1SC3O2 | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)COc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2Cl)COc2ccccc21 | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)COc2ccc(Br)cc21 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)COc2ccc(Br)cc21 | 0 |
O=C1C(=Cc2ccccc2Cl)COc2ccc(Br)cc21 | 0 |
O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc21 | 0 |
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)c3ccccc32)cc1 | 0 |
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | 0 |
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | 0 |
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 | 0 |
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21 | 0 |
CC1(Br)C(=O)NC(=O)N(C2CC(O)C(CO)O2)C1N=[N+]=[N-] | 1 |
CC1(Cl)C(=O)NC(=O)N(C2CC(O)C(CO)O2)C1N=[N+]=[N-] | 0 |
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCCCCNc2ccc([N+](=O)[O-])c3[nH]c4ccc(O)cc4c(=O)c23)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)CCCCCCCCCCNC(=O)CCNc2ccc([N+](=O)[O-])c3[nH]c4ccc(O)cc4c(=O)c23)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)O)C(N)=O)C(C)C | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
CN1CCn2c(Br)ccc2C1=O | 0 |
Nc1nc(N)c2ncn(C3OC(CO)CC3F)c2n1 | 1 |
CCOC(=O)C=Cn1c2ccccc2c(=O)c2ccccc21 | 0 |
O=C(O)C=Cn1c2ccccc2c(=O)c2ccccc21 | 0 |
CCOC(=O)C=Cn1c2ccccc2c(=O)c2cc(OC)ccc21 | 0 |
COc1ccc2c(c1)c(=O)c1ccccc1n2C=CC(=O)O | 0 |
C#CC(C)(C)Oc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | 0 |
O=c1c(O)cccc2cc(O)c(O)c(O)c12 | 0 |
COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4.[ClH2+] | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 | 0 |
COc1cc2c3c(ccc2cc1O)-c1cc(OC)c(OC)cc1C[N+]3(C)C.[Cl-] | 0 |
CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 | 0 |
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-] | 0 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 | 0 |
COC(=O)C1=COC(C)C2C[n+]3ccc4c([n-]c5ccccc54)c3CC12.Cl | 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] | 1 |
CCOC(=O)c1sc2c(sc(=O)n2-c2ccccc2)c1O | 0 |
CCC(C)C(NC=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N2NCCCC2C(=O)NC(CC(C)C)C(=O)N2NCCCC2C(=O)OC1C | 0 |
Oc1nnc(CNc2ccc(Cl)cc2Cl)c2ccccc12 | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(N)CCC(=O)O.Cl | 0 |
Cl.N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] | 0 |
CCCCC#C[I+]c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | 0 |
C[Si](C)(C)C#C[I+]c1ccccc1.O=S(O)(=[OH+])C(F)(F)F | 0 |
C=C1CCC(O)C2(C)CCC(C(C)(C)O)C(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
OC1=CN=COc2ccccc21 | 0 |
CC1=NC=C(O)c2ccccc2O1 | 0 |
OC1=CN=C(C2CC2)Oc2ccccc21 | 0 |
OC1=CN=C(c2ccccc2)Oc2ccccc21 | 0 |
O=c1[nH]c(=O)n2c3c1ncn3CC=CC2 | 0 |
[N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C1OC(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1Cl | 0 |
COc1cc(C)cc(C(=O)OCc2ccccc2)c1C1=C(Cl)C(=O)C(Cl)=CC1=O | 0 |
O=C(O)C=Cc1ccc(Oc2ccccc2C(=O)O)o1 | 0 |
CCc1cc(Cc2cc(CC)c(NC(=O)C(=O)Cc3ccccn3)c(CC)c2Cl)c(Cl)c(CC)c1NC(=O)C(=O)Cc1ccccn1 | 0 |
O=C(Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CC(=O)C(=O)Nc1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(S(=O)(=O)NN=c2c(C)c(C3=Nc4cc(Cl)c(S(N)(=O)=O)cc4S(=O)(O)=N3)oc3c(Cl)cc(Cl)cc23)cc1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | 0 |
NC(=O)C(=NNC(=O)C[n+]1ccccc1)C1NC(=O)NC1=O.[Cl-] | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)C(=O)C1NC(=S)NC1=O | 0 |
NC(=S)NN=C(C(=O)Nc1ccc(Cl)c(Cl)c1)C1=NN(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)CC1=O | 0 |
COc1cccc(NC(=O)C(Cc2nc3ccccc3nc2C)=NNC(=O)C[n+]2ccccc2)c1.[Cl-] | 0 |
CNN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1NC(=O)NC1=O | 0 |
CCc1cc(Cc2cc(Cl)c(NC(=O)C(=O)C3NC(=O)NC3=O)c(CC)c2)cc(Cl)c1NC(=O)C(=O)C1NC(=O)NC1=O | 0 |
Cc1ccc(NC(=O)C(=O)C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 | 0 |
Cc1ccc(NC(=O)C(=NNC(=O)C[N+](C)(C)C)c2nc3ccccc3nc2O)cc1.[Cl-] | 0 |
CCOc1ccc(N=C(NC(=O)c2ccccc2)SC)cc1.I | 0 |
CCOc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2nnc(-c3ccc(Cl)c(Cl)c3)o2)nc1C | 0 |
NC(=S)Nc1nnc(-c2ccc(-c3nnc(NC(N)=S)o3)cc2)o1 | 0 |
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