ID
stringlengths 8
13
| SMILES
stringlengths 14
227
| Y
class label 2
classes |
|---|---|---|
CHEMBL3125170 | C=Cc1cc(C(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1 | 0no label
|
CHEMBL2430197 | Cc1cn2cc(-c3ccc(O)c(O)c3O)nc2s1 | 11
|
CHEMBL1222571 | N[C@H]1CC[C@@H](C(=O)Nc2cc3ccnc(O)c3cc2Cl)CC1 | 0no label
|
CHEMBL176140 | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1 | 0no label
|
CHEMBL376359 | Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O | 0no label
|
CHEMBL1096671 | COc1cc(N2CCN(C3CCN(c4ccc(F)c5c(OC)cc(C(F)(F)F)nc45)CC3)CC2)c2ncccc2c1 | 11
|
CHEMBL2041985 | CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(F)(F)F)c3)c2)cc1 | 0no label
|
CHEMBL2396674 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 0no label
|
CHEMBL4211454 | Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1 | 11
|
CHEMBL4520212 | COC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 | 11
|
CHEMBL474425 | CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1 | 0no label
|
CHEMBL2207548 | Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1 | 11
|
CHEMBL1835221 | CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O | 0no label
|
CHEMBL3699175 | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1 | 11
|
CHEMBL3326468 | COc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC | 0no label
|
CHEMBL3616801 | C[C@@H](N1Cc2cc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | 0no label
|
CHEMBL1209158 | COc1cccc(F)c1OC1CN(Cc2cnn(-c3ccccc3)c2C)C1 | 0no label
|
CHEMBL2349543 | COc1ccc(-c2c(C)c(C(=O)Nc3cccc(C)n3)nn2C)cc1 | 0no label
|
CHEMBL3354531 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2CC2CC2)no1 | 11
|
CHEMBL474430 | Cn1c(C(=O)c2ccc(Cl)cc2)cnc1NCCCN1CCCCC1 | 0no label
|
CHEMBL2387441 | COc1ncc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c(OC)n1 | 0no label
|
CHEMBL4095003 | N#Cc1ccc2c(c1)nc(O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 | 11
|
CHEMBL4176183 | CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)n1)C(C)C | 11
|
CHEMBL1762280 | CCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1 | 11
|
CHEMBL160 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 11
|
CHEMBL4211655 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1)C(=O)NS(=O)(=O)C1CC1 | 11
|
CHEMBL3809595 | FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1 | 0no label
|
CHEMBL1684203 | Cc1ccc2c(c1)CC(c1nc(O)c3cc(-c4cn[nH]c4)ccc3n1)CO2 | 0no label
|
CHEMBL1684488 | CS(=O)(=O)CCON=Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F | 0no label
|
CHEMBL590357 | CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21 | 11
|
CHEMBL560316 | C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(O)CC2)cc1Cl | 0no label
|
CHEMBL2181503 | COc1ccc(-c2cnc(N)c(-c3ccc(OC)nc3)c2)cn1 | 0no label
|
CHEMBL239603 | OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1 | 11
|
CHEMBL576255 | CCc1nn(CCN)c(CC)c1Oc1cccc(C#N)c1 | 0no label
|
CHEMBL3126842 | COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 | 0no label
|
CHEMBL487167 | O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1 | 11
|
CHEMBL2018906 | CCSc1nc2cc(OC)ccc2[nH]1 | 11
|
CHEMBL3421917 | CCN(CC)CCN=C(Nc1ccnc2cc(Cl)ccc12)C(C)C | 0no label
|
CHEMBL257636 | Cc1nc2ccc(-c3ccccc3Cl)c(CN)c2n1C | 0no label
|
CHEMBL558355 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O | 0no label
|
CHEMBL4205961 | Oc1nc2cc(Cl)ccc2n1C1CCN(Cc2ccccc2Cl)CC1 | 11
|
CHEMBL4209792 | C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1 | 0no label
|
CHEMBL4468349 | Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c4c(cccc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O | 0no label
|
CHEMBL4448075 | Cc1nc(-c2nc3ccc(F)cc3n2C)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O | 0no label
|
CHEMBL1076295 | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Cl)C1=O)=N2 | 0no label
|
CHEMBL3120296 | CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(C)=O)cc3)cc2n1 | 11
|
CHEMBL2152411 | CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1 | 0no label
|
CHEMBL256951 | COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC | 11
|
CHEMBL3288121 | CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C | 0no label
|
CHEMBL529893 | CS(=O)(=O)NCc1cccc2c1S(=O)(=O)N=C2C1=C(O)C2(CC2)N(Cc2ccc(F)c(Cl)c2)C1=O | 0no label
|
CHEMBL1224227 | CNCCC(c1ccc2ccccc2c1)n1ncnn1 | 0no label
|
CHEMBL2431146 | O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1 | 0no label
|
CHEMBL4638981 | Cc1ccc(C(=O)Nc2ccc(CN3Cc4c[nH]nc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12 | 0no label
|
CHEMBL454639 | Nc1nccc(-c2ccc3[nH]c(C4COc5ccc(C(=O)NC6CC6)cc5C4)nc3c2)n1 | 0no label
|
CHEMBL3353869 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CCOCC2)no1 | 11
|
CHEMBL4437915 | CCCN(CCC)CCOc1ccc2c(O)c3cc(Cl)ccc3nc2c1 | 11
|
CHEMBL1630777 | CC(C)CCC1CCC(C)CC1N(C)c1ncnc2[nH]ccc12 | 11
|
CHEMBL60533 | CC[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC | 11
|
CHEMBL4218450 | Cc1ccc2c(c1)CC(C)N2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C | 11
|
CHEMBL596592 | Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1 | 11
|
CHEMBL1172521 | CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C | 0no label
|
CHEMBL470295 | CCOc1cccc2c1S(=O)(=O)NC2=C1C(=O)[C@H](C(C)(C)C)N(Cc2cccc(Cl)c2)C1=O | 0no label
|
CHEMBL4464434 | COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1N)c1cc-2ccn1 | 0no label
|
CHEMBL175657 | CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21 | 0no label
|
CHEMBL4279554 | Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H]2OC(=O)N(C(C)C)C2=N)no1 | 0no label
|
CHEMBL1684493 | O=C(NOCCO)c1cc(CN2OCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F | 0no label
|
CHEMBL393307 | N#CCCCn1c(Cn2c(=O)n(C(F)F)c3ccncc32)nc2ccccc21 | 0no label
|
CHEMBL3355195 | COc1ccc(Cl)cc1N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1 | 11
|
CHEMBL4160008 | CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1 | 0no label
|
CHEMBL1085341 | O=C(Nc1cc2ccnc(O)c2cc1Cl)[C@@H]1CCCNC1 | 0no label
|
CHEMBL4210743 | COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1 | 0no label
|
CHEMBL2313180 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ccccc4c3)CC2)c(C)c1 | 11
|
CHEMBL3752179 | O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2ccnn2)n1 | 0no label
|
CHEMBL481509 | CN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2 | 0no label
|
CHEMBL471360 | CC(C)[C@H]1C(=O)C(=C2NS(=O)(=O)c3c(OCC(=O)N4CCOCC4)cccc32)C(=O)N1Cc1ccccc1 | 0no label
|
CHEMBL239150 | O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1 | 11
|
CHEMBL239078 | CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2 | 0no label
|
CHEMBL1277708 | Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O | 0no label
|
CHEMBL4517602 | Oc1c2ccc(OCCCCl)cc2nc2cc(Cl)cc(Cl)c12 | 0no label
|
CHEMBL1939110 | O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c(F)cc2N1 | 0no label
|
CHEMBL4293041 | OC12CC3CC(C1)CC(NCc1ccc(I)s1)(C3)C2 | 0no label
|
CHEMBL1076293 | CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cc(Cl)ccc3F)C1=O)=N2 | 0no label
|
CHEMBL600928 | CCOC(=O)C1=C(O)C(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C | 0no label
|
CHEMBL477171 | CC(C)CCn1nc(N2CCCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | 11
|
CHEMBL2375668 | CC(C)CCc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1 | 0no label
|
CHEMBL447995 | Cc1cc(Nc2ccc(C)c(C)c2)n2ncnc2n1 | 11
|
CHEMBL1080279 | COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1 | 11
|
CHEMBL1222416 | N[C@H](C(=O)Nc1cc2ccnc(O)c2cc1Cl)C1CCCCC1 | 0no label
|
CHEMBL494627 | O=C(NC1CCCCC1)n1c(=O)n(CCN2CCOCC2)c2ccccc21 | 11
|
CHEMBL64391 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | 11
|
CHEMBL577075 | CCN(CC)N=c1c(O)c(O)c1=Nc1cccc(C(=O)N(C)C)c1O | 0no label
|
CHEMBL3125635 | Cc1c(Cl)nc(NC(=O)NC(C)(C)C)c(=O)n1C(C(=O)Nc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 0no label
|
CHEMBL4214194 | N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 | 11
|
CHEMBL392194 | Cc1cc(=O)oc2c3c(c(O)cc12)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | 11
|
CHEMBL2431630 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1cc(F)ccc1F | 11
|
CHEMBL1215093 | CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1 | 0no label
|
CHEMBL2207583 | CS(=O)(=O)C[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1 | 0no label
|
CHEMBL4162340 | N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2ccnc-2c1O | 0no label
|
CHEMBL4437616 | O=C(NCCSc1nonc1C(=NO)Nc1ccc(F)c(C(F)F)c1)C1CS(=O)(=O)C1 | 0no label
|
CHEMBL259741 | CCC(C)(C)Cn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O | 0no label
|