smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC1(Cl)CC2OC3(Br)C=CC(C)(O)C2(CC1Br)C3(C)C
| 0 |
C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CC3OC3(C)C2C(OC(C)=O)C2C(C)C(=O)OC2C1Cl
| 0 |
N=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
| 0 |
CCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O
| 0 |
COP(=O)(NN=CC(=O)O)OC
| 0 |
N#CC(=Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
| 0 |
CCN(CC)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCc1cc(OC)ccc1-2
| 0 |
CNC1=Nc2ccc(Cl)cc2C(OP(=O)(N2CCOCC2)N2CCOCC2)=NC1
| 0 |
O=c1oc2ccccc2n1P(=O)(N1CCOCC1)N1CCOCC1
| 0 |
O=C(CNN1C(=O)CSC1=Nc1cccc2ccccc12)c1cccc2c1Nc1ccccc1S2
| 0 |
O=C1CSC(=Nc2ccccc2)N1c1ncccn1
| 0 |
O=c1oc2c(c(=O)n1-c1ccccc1)CC1(CCCCC1)C2
| 0 |
CSc1nc(O)c(N)c(C(N)=O)n1
| 0 |
O=c1oc2nc3ccc(Cl)cc3c(=O)n2c2ccc(Cl)cc12
| 0 |
O=C(CN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)CN3CCCCC3)ccc1O2
| 0 |
CCN(CC)CC(=O)Nc1ccc(Cl)cc1Cc1ccccc1
| 0 |
CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(O)c1ccccc1
| 0 |
CCCCCC1c2c(cc(C)nc2O)OC(O)C1CCCC
| 0 |
O=c1nc(Oc2ccccc2)nc2cnccn12
| 0 |
O=C1CSc2ncccc2N1c1ccc([N+](=O)[O-])cn1
| 0 |
O=c1sc2ncccc2n1-c1ccc([N+](=O)[O-])cn1
| 0 |
Cn1c(=O)c2cc(O)cnc2n(C)c1=O
| 0 |
N#CN=CN1CCN(c2ccccn2)CC1
| 0 |
CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)C=CC(=O)O
| 0 |
CN(C)CCCC12OC(c3ccccc31)C(O)c1ccccc12
| 0 |
O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1
| 0 |
CC(=O)C=C(c1ccccc1)c1c(O)c2ccccc2oc1=O
| 0 |
C=CC(C)(C)n1cc(C2=C(O)C(=O)C(c3cn(C(C)(C)C=C)c4ccccc34)=C(O)C2=O)c2ccccc21
| 0 |
CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C
| 0 |
NC1=c2nc[nH]c2=NS(=O)(O)=N1
| 0 |
N=C1NS(=O)(=O)N=C2NON=C12
| 0 |
O=CC(O)C(O)C(O)C1O[Pt-2]2(NC3CCCCC3N2)OC1=O
| 0 |
O=CC(O)C(O)C(O)C(O)C(=O)O[Pt-2]1(OC(=O)C(O)C(O)C(O)C(O)C=O)NC2CCCCC2N1
| 0 |
Cc1[nH]c(NC(=O)C(=O)O)c(C#N)c1C
| 0 |
Cc1oc(NC(=O)C(=O)O)c(C#N)c1C
| 0 |
C1CCC(NC2CCCCC2)CC1.CSCCC(NP(=S)(c1ccccc1)c1ccccc1)C(=O)O
| 0 |
Clc1ccc(C2NCCNCc3ccccc32)cc1
| 0 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
| 0 |
Cc1ccc(S(=O)(=O)SC(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
| 0 |
Clc1cccc2nn3ccnc3n12
| 0 |
C=C1C(=O)OC2C=C(CCC(C)=O)C(C)C(OC(C)=O)CC12
| 0 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
| 1 |
Cc1c([N+](=O)[O-])oc2c1C(=O)N([N+](=O)[O-])CCC2
| 0 |
Cc1c([N+](=O)[O-])oc2c1C(=O)NCCC2
| 0 |
NNC1=Nc2ccccc2N=C2CCSCC21
| 0 |
c1ccc2c(c1)NC1=C(CSCC1)c1nncn1-2
| 0 |
C1=CC2=[S+][Zn-2]3(ON2C=C1)ON1C=CC=CC1=[S+]3
| 0 |
Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
| 0 |
CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
| 0 |
CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
| 0 |
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3
| 0 |
CC(C)=CC(=O)OC1C2C(C)=CC(=O)C(O)C2(C)C2C3(O)OCC24C(CC(=O)OC14)C(C)C3O
| 0 |
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2ncnc3c2ncn3C)C(O)C1O
| 0 |
N[Ru-4](N)(N)(Cl)(Cl)Cl
| 0 |
CC(=O)OC1C=CC(SC23CC4CC(CC(C4)C2)C3)N(C(C)=O)C1SC12CC3CC(CC(C3)C1)C2
| 0 |
c1c[se]c(-c2nc3ccccc3[nH]2)c1
| 0 |
Cc1ccccc1N1C(=O)CC2(CCCC2)C1=O
| 0 |
O=C1CC2(CCCC2)C(=O)N1c1cccc([N+](=O)[O-])c1
| 0 |
CC(C)N=C1CCCC1C(=S)SSC(=S)C1CCCC1=NC(C)C
| 0 |
S=C(SSC(=S)C1CCCC1=NC1CCCCC1)C1CCCC1=NC1CCCCC1
| 0 |
O=C1CCCC1=C1SSC(=C2CCCC2=O)S1
| 0 |
O=C1C(=C2CCCC2)CCC1=C1SSC(=C2CCC(=C3CCCC3)C2=O)S1
| 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1SSC(=C2C(=O)N(c3ccccc3)N=C2C)S1
| 0 |
S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc2c(c1)OCO2
| 0 |
CC(=O)OC1N(C(C)=O)C(SC23CC4CC(CC(C4)C2)C3)C(C)=CC1(C)OC(C)=O
| 0 |
CC(=O)NC(=CC=CCC=O)SC12CC3CC(CC(C3)C1)C2
| 0 |
CC(=O)OC1C=CN(C(C)=O)C(SC(C)(C)C)C1(C)O
| 0 |
Cc1[nH]cc2c1C(c1ccccc1)=NCC(=O)N2
| 0 |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1
| 0 |
CCc1c2c(c(C)n1C)C(c1ccccc1)=NCC(=O)N2
| 0 |
Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2
| 0 |
COc1ccc(Oc2c(OC)cc(NCCCCCN3C(=O)c4ccccc4C3=O)c3ncccc23)cc1
| 0 |
COc1ccc(Oc2c(OC)cc(NCc3ccc(CN)cc3)c3ncccc23)cc1.O=C(O)C=CC(=O)O
| 0 |
CS(=O)(=O)O.N=C(N)c1ccc2oc(C=Cc3cc4cc(C(=N)N)ccc4o3)cc2c1
| 0 |
COc1ccc(SSc2ccc(OC)n[n+]2[O-])[n+]([O-])n1
| 0 |
CC(NC(=O)OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
| 0 |
CC(C)CC(NC(=O)OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
| 0 |
NCC1CCC(C(=O)O)CC1
| 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1
| 0 |
C[n+]1[se]c2ccccc2c1Cl
| 0 |
Clc1c2ccccc2[se][n+]1Cc1ccccc1
| 0 |
Clc1c2ccccc2[se][n+]1-c1ccccc1
| 0 |
COCN1C(=O)CN=C(c2ccccc2)c2cc(NO)ccc21
| 1 |
O=c1cc2cccccc-2o1
| 0 |
Cc1cc(C)c2cc(=O)oc-2c(C)c1
| 0 |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
| 0 |
O=C(NCCCl)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
CCC(CCl)NC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
CCC(CO)NC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
O=C1NCCN1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
| 0 |
O=CC(CO)OC(C=O)c1cnc(O)nc1O
| 0 |
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CN
| 0 |
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
| 0 |
O=C1c2ccncc2C(=O)c2c(O)ccc(O)c21
| 0 |
C=CC(C)(C)C12CC3C(=O)NC(=Cc4c[nH]cn4)C(=O)N3C1Nc1ccccc12
| 0 |
O=C1C2=Nc3ccccc3C(O)N2c2ccccc21
| 0 |
COCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12
| 0 |
C=C(C)C(=O)OC1CC2=CC(CC3(C)OC3C3OC(=O)C(=C)C13)OC2=O
| 0 |
CCN(CC)c1nc(NC2CCCCC2)c2nc(N(CC)CC)nc(NC3CCCCC3)c2n1
| 0 |
CCN(C)c1nc(N(C)CC)c2nc(N(C)CC)nc(N(C)CC)c2n1
| 0 |
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