smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cn(C2CC(N(O)C3C4CC5CC(C4)CC3C5)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)C=CC2=O)c(=O)[nH]c1=O | CI | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1=O | CI | 0 |
Cc1c(Cc2ccccc2)n(C(C)OCCN(OC(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
C=C(c1cccn1S(=O)(=O)c1ccccc1)c1cccn1S(=O)(=O)c1ccccc1 | CI | 0 |
O=C(O)c1c(-c2ccccc2)nn2c1ccc1ccccc12 | CI | 0 |
O=[N+]([O-])c1ccc(C2=Cc3ccc4ccccc4[n+]3[N-]C2)cc1 | CI | 0 |
C=CCN1CCC(O)(c2cc(C(=O)OCC)[nH]c2-c2cc(C)no2)C1 | CI | 0 |
CCOC(=O)c1ccc(-c2cc(C)[nH]n2)[nH]1 | CI | 0 |
O=C1CC(c2ccc[nH]2)=NN1c1ccccc1 | CI | 0 |
CCOC(=O)CC1CCN(C(=O)c2ccccc2)C2Cc3c([nH]c4ccccc34)C12C[N+](=O)[O-] | CI | 0 |
CCC1CN(C(=O)c2ccccc2)C(Cc2c[nH]c3ccccc23)C(=O)C1CC(=O)OC | CI | 0 |
NC1=CN2c3ccccc3N(CC(=O)N3CCOCC3)C2C=C1 | CI | 0 |
O=[N+]([O-])c1ccc(C(Nc2ccccc2)P(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
COC(=O)c1nn2ccc3ccccc3c2c1C(=O)OC | CI | 0 |
O=[N+]([O-])c1cccc(-c2cn3c(n2)Cc2ccccc2C3)c1 | CI | 0 |
CSc1c(C#N)c2n(c3ccccc13)c1ccccc1[n+]2C.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
N#Cc1c(Nc2nc3ccccc3s2)c2ccccc2n2c1nc1ccccc12 | CI | 0 |
COc1cccc(N2N=C3c4ccccc4-n4c(nc5ccccc54)C3C2N)c1 | CI | 0 |
N#Cc1c(N2CCC(O)C2)c2ccccc2n2c1nc1ccccc12 | CI | 0 |
COc1cc(OC)nc(Nc2c(C#N)c3nc4ccccc4n3c3ccccc23)n1 | CI | 0 |
Cn1c2ccccc2n2c3ccccc3c(=S)c(C#N)c12 | CI | 0 |
N#CC(C(=O)c1ccccc1F)c1nc2ccccc2s1 | CI | 0 |
O=C1c2ccc([N+](=O)[O-])cc2N(C(=O)OCc2ccccc2)C(O)C2CCCN12 | CI | 0 |
CCCCCCOc1ccc(C(=O)NOCc2ccccc2)cc1 | CI | 0 |
COC(c1ccc(O)cc1)C1NC(=O)C(CCC(N)=O)N(C)C(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)C(O)C(C)CC(C)C)C(C)C(C)C(N)=O)C(C)OC(=O)C(C)N(C)C1=O | CM | 1 |
CC(=O)N1CCOC12N=NC(C)(C)O2 | CI | 0 |
Brc1ccc(C(N=NC(=NSc2ccccc2)c2ccc(Br)cc2)=NSc2ccccc2)cc1 | CI | 0 |
FC(F)(F)c1ccc(C2=NS(c3ccccc3)=NC(c3ccc(C(F)(F)F)cc3)=NS(c3ccccc3)=N2)cc1 | CI | 0 |
OCC1CCC(n2nnc3c(O)nncc32)O1 | CI | 0 |
OCC1CCC(n2cnc3c(O)nncc32)O1 | CI | 0 |
CC(C)[N+]12CC[N+]3(C(C)C)CC[N+](C(C)C)(CC1)[Mo-3]23(=O)(=O)=O | CI | 0 |
Cn1c(=O)n2c(=O)n(C)c(=O)n2c1=O | CI | 0 |
CON=C1C(n2[nH]c(=O)n(-c3ccccc3)c2=O)C2C=CC1n1c(=O)n(-c3ccccc3)c(=O)n12 | CI | 0 |
Cn1c(=O)n2n(c1=O)C1C(=CC2)C2C=CC1n1c(=O)n(C)c(=O)n12 | CI | 0 |
O=c1[nH][nH]c(=O)n1Cc1ccccc1 | CI | 0 |
O=c1[nH][nH]c(=O)n1Cc1ccccc1Cn1c(=O)[nH][nH]c1=O | CI | 0 |
O=c1[nH][nH]c(=O)n1CCCCCCn1c(=O)[nH][nH]c1=O | CI | 0 |
O=c1[nH][nH]c(=O)n1Cc1cccc(Cn2c(=O)[nH][nH]c2=O)c1 | CI | 0 |
O=[N+]([O-])C1(C2([N+](=O)[O-])CCCC2)CCCC1 | CI | 0 |
CC(=C(C(N)=O)C(N)=O)C1C=C(c2cccs2)CC(c2ccc(Cl)cc2)=C1O | CI | 0 |
CCOC(=O)C1=C(C)C2C=C(c3cccs3)CC(c3ccc(Cl)cc3)=C2OC1=O | CI | 0 |
COc1ccc(C2=CC(C(C)=C(C(N)=O)C(N)=O)C=C(c3ccc(Br)cc3)C2)c(OC)c1 | CI | 0 |
CCOC(=O)C(=O)CC(=O)C1=C(c2ccccc2OC)CC(c2cccs2)=CC1=O | CI | 0 |
CC(=C(C(=O)O)C(=O)O)c1cc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1O | CI | 0 |
COC(=O)C1=C(C(=O)NNc2ccccc2)N(c2cccnc2Cl)C(c2ccccc2)=CC1c1ccccc1 | CI | 0 |
O=C1OC(=O)C2C1C(c1ccccc1[N+](=O)[O-])C=C(c1ccco1)N2c1ccncc1 | CI | 0 |
COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=CC1c1ccc(OC)cc1OC | CI | 0 |
O=C1OC(=O)C2=C1C(c1cccs1)C=C(c1cccnc1)N2c1ccncc1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=CC1c1ccc(OC)cc1OC | CI | 0 |
COc1ccc(C2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])C3C(=O)OC(=O)C23)c(OC)c1 | CI | 0 |
O=[N+]([O-])c1ccc(-n2nnc3ccccc32)nc1 | CI | 0 |
c1ccc(CC2(c3cc4ccccc4[nH]3)OCCO2)nc1 | CI | 0 |
c1cncc(C2(c3cc4ccccc4[nH]3)COCO2)c1 | CI | 0 |
CCOC(=O)C1(Cc2c[nH]c3ccccc23)C(O)CCCN1C(C)=O | CI | 0 |
CCOC(=O)C[n+]1cccc(C2(c3cc4ccccc4[nH]3)OCCO2)c1.[Br-] | CI | 0 |
O=C(O)CN1C=C(C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)CCC1 | CI | 0 |
O=C(CC(c1ccccc1)C(C(=O)c1ccncc1)C(CC(=O)c1ccncc1)c1ccccc1)c1ccncc1 | CI | 0 |
O=S(=O)(NC(c1ccccc1)(c1cc2ccccc2[nH]1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc(C2(c3cc4ccccc4[nH]3)OCCO2)nc1 | CI | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccn1 | CI | 0 |
CCN(CC)C(=O)Cn1c2ccccc2[n+]2cc(N)ccc12.[Br-] | CI | 0 |
Br.NC1=CN2c3ccccc3N(CC(=O)O)C2C=C1 | CI | 0 |
C[n+]1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc21.[I-] | CI | 0 |
O=C(c1ccccc1)c1c2ccccn2c2cccc[n+]12.[Br-] | CI | 0 |
O=[N+]([O-])c1cccnc1-n1cnc2ccccc21 | CI | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1cc3ccccc3cc1O2 | CI | 0 |
Cc1cc2c(c(C=NCc3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | CI | 0 |
O=C1O[IH2](C#Cc2ccccc2)c2ccccc21 | CI | 0 |
Cn1cnc2c(sc3nc4ccccc4n32)c1=N | CI | 0 |
N=c1c2sc3nc4ccccc4n3c2ncn1Cc1ccccc1 | CI | 0 |
COC(=O)C(Cc1cn(C(C)n2cc(CC(NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O | CI | 0 |
CC(=O)OC1COC(N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1COC(N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1ccc(S(=O)(=O)N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)cc1 | CI | 0 |
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c2ccccc12 | CI | 0 |
CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O | CI | 0 |
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C(O)C2O)[nH]c2ccccc12 | CI | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C2OC(CO)C(O)C(O)C2O)[nH]c2ccccc12 | CI | 0 |
COc1ccc(C2OCC3OC(OCc4ccccc4)C(O)C(O)C3O2)cc1 | CI | 0 |
CN1C(=O)C(c2c[nH]c3ccccc23)C(c2c[nH]c3ccccc23)C1=O | CI | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12 | CI | 0 |
COC(=O)Cc1c(C2=Nc3ccccc3C2(O)CC(=O)OC)[nH]c2ccccc12 | CI | 0 |
COC(=O)Cc1c2n(c3ccccc13)C(=O)N1c3ccccc3C(CC(=O)OC)C21 | CI | 0 |
O=C(C(=O)n1ccc2ccccc21)n1ccc2ccccc21 | CI | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 | CI | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCC(=O)N1 | CI | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)N2CCCC2C(=O)N1 | CI | 0 |
Cn1c(=O)c2c(nc3n2CC(=O)N3CCCCl)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCCl)n(C)c1=O | CI | 0 |
CSC12C3C(=O)N(C)C(=O)C3C(C)(C(=O)N1C)C(=O)N2c1ccccc1 | CI | 0 |
CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1 | CI | 0 |
CC1(C)C=Cc2c(cc3oc4ccc5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1 | CI | 0 |
CSC1=C(C#N)C(=S)NC(=N)C1C(=O)Nc1ccc(C)cc1 | CI | 0 |
N=c1[nH][nH]c2c(C(=O)Nc3ccc(Cl)cc3)c(N)n(N)c(=O)c12 | CI | 0 |
CSc1c(C#N)c(=O)n(N)c2[nH]nc(C)c12 | CI | 0 |
CSc1c(C#N)c(=O)n(N)c2c1c(C)nn2-c1ccccc1 | CI | 0 |
CSC(Nc1ccccc1)=C1C(=O)N(c2ccccc2)N=C1C | CI | 0 |
CSc1c2c(C)nnc-2[nH]n1-c1ccccc1 | CI | 0 |
CSc1n[nH]c2c1c(C)nn2-c1ccccc1 | CI | 0 |
CSc1n[nH]c2[nH]nc(C)c12 | CI | 0 |
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