target_id stringclasses 61
values | random_state int64 3 42 | chem_comp_id stringlengths 1 13 | smiles stringlengths 2 765 |
|---|---|---|---|
aa2ar | 10 | CHEMBL5836447 | Nc1nc2c3c(ccc2c2nc(CCN4C[C@H]5CCCN[C@H]5C4)nn12)OC(F)(F)O3 |
aa2ar | 10 | CHEMBL5953034 | COc1cccc2c1nc(N)n1nc([C@@H]3CC(F)(F)CN3)nc21 |
aa2ar | 10 | CHEMBL534489 | Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL4167557 | Nc1nc(NCCc2ccco2)nc2sc(-c3ccco3)nc12 |
aa2ar | 10 | CHEMBL2181971 | OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL3954022 | Nc1ccc2nnc(-c3ccccc3)n2n1 |
aa2ar | 10 | CHEMBL4455937 | CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2c1=O |
aa2ar | 10 | CHEMBL1221504 | Cc1noc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)n1 |
aa2ar | 10 | CHEMBL5088997 | N#Cc1cccc(-c2nc3c4cnn(CCc5ccc(C(=O)Nc6ccccc6N)cc5)c4nc(N)n3n2)c1 |
aa2ar | 10 | CHEMBL4559410 | Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2Br)n(C)c1=O |
aa2ar | 10 | CHEMBL210649 | CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4F)c3)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL5418682 | N#CC1(C(=O)Nc2nc3ccc(F)cc3s2)CCCC1 |
aa2ar | 10 | CHEMBL359463 | CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1 |
aa2ar | 10 | CHEMBL1081812 | O=C(Nc1ccc(-c2ccncc2)c(-c2ccco2)n1)C1CC1 |
aa2ar | 10 | CHEMBL4286976 | CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O |
aa2ar | 10 | CHEMBL378959 | c1ccc(-c2nc(-c3ccccc3)c3[nH]c(-c4ccccc4)nc3n2)cc1 |
aa2ar | 10 | CHEMBL4557518 | N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1 |
aa2ar | 10 | CHEMBL595431 | CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O |
aa2ar | 10 | CHEMBL6057843 | Cc1cnc2ccc(-c3c(-n4cc(F)cn4)nc(N)n4nc(Cc5ncccc5F)nc34)cn12 |
aa2ar | 10 | CHEMBL534936 | Cl.Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL5759226 | COc1cc2nc(F)n3nc([C@H]4CN(c5cn(CC(C)(C)O)nc5C)CCS4(=O)=O)nc3c2cc1F |
aa2ar | 10 | CHEMBL1672624 | O=C(Nc1cnc(-c2ccncc2)c(-c2ncco2)n1)C1CC1 |
aa2ar | 10 | CHEMBL382663 | Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3)cc2n(C)c1=O |
aa2ar | 10 | CHEMBL180109 | Nc1nc(-c2ccncc2)cc2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5423990 | CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |
aa2ar | 10 | CHEMBL611571 | Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |
aa2ar | 10 | CHEMBL333415 | CCCCc1nc2[nH]cnc2c2nc(-c3ccc(F)cc3)nn12 |
aa2ar | 10 | CHEMBL2042308 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL5806712 | Nc1nc2c3c(ccc2c2nc(CNCc4ccc(C(F)(F)F)cc4)nn12)OC(F)(F)O3 |
aa2ar | 10 | CHEMBL5938182 | COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(C4CCC(F)(F)CC4)C3)nc21 |
aa2ar | 10 | CHEMBL5834415 | CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1 |
aa2ar | 10 | CHEMBL5882255 | COc1cccc2c1nc(N)n1nc([C@H]3CC4CC[C@H]3N(CC(F)(F)F)C4)nc21 |
aa2ar | 10 | CHEMBL3359411 | CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12 |
aa2ar | 10 | CHEMBL409419 | Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1 |
aa2ar | 10 | CHEMBL4159165 | CCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21 |
aa2ar | 10 | CHEMBL4287636 | CNc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5430246 | COc1cccc2c1nc(N)n1nc(C3CC3c3nc4ccccc4n3C)nc21 |
aa2ar | 10 | CHEMBL5069937 | N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccsc1 |
aa2ar | 10 | CHEMBL2377104 | Nc1nc(-c2ncccn2)nc2sc(Cc3ccccc3)cc12 |
aa2ar | 10 | CHEMBL3314879 | CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12 |
aa2ar | 10 | CHEMBL5172541 | COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CNCCO)c3)c2c1 |
aa2ar | 10 | CHEMBL517277 | Nc1nc(-c2ccco2)c2nnn(Cc3cnccn3)c2n1 |
aa2ar | 10 | CHEMBL576883 | Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
aa2ar | 10 | CHEMBL5094532 | N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccs1 |
aa2ar | 10 | CHEMBL225462 | Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5093127 | Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CC2CC2)o1 |
aa2ar | 10 | CHEMBL4797465 | Nc1nc(-c2ccc(NC(=O)CCNCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL125647 | CCCCc1nc2[nH]cnc2c2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5751505 | Cc1cc(-c2cc3c(=O)cc[nH]c3nc2-c2cccc(C#N)c2)cc(Cl)n1 |
aa2ar | 10 | CHEMBL3897613 | Cn1cc2c(nc(NNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL2381761 | Nc1nc(OCCc2ccccc2)nc2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5914260 | Cc1ccc(-c2nc(N)nc3c2C(=O)N(C)C3Cc2cc[n+]([O-])cc2)o1 |
aa2ar | 10 | CHEMBL1935753 | CCCn1ncc2nc(N)n3nc(-c4ccco4)nc3c21 |
aa2ar | 10 | CHEMBL470089 | COCCOc1cnc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2 |
aa2ar | 10 | CHEMBL1088533 | Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(CNN3CCCC3)ccc1C2=O |
aa2ar | 10 | CHEMBL6031856 | Cc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccccc2C(F)(F)F)o1 |
aa2ar | 10 | CHEMBL184002 | Cc1cc(CN2CCC[C@@H]2CNc2cc3nc(-c4ccco4)nn3c(N)n2)no1 |
aa2ar | 10 | CHEMBL5201253 | Nc1nc(C(=O)NCc2cccc3cccnc23)cn2c1nc1ccccc12 |
aa2ar | 10 | CHEMBL3314888 | CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL5203021 | Nc1nc(C(=O)NCc2ccccc2)cn2c1nc1ccccc12 |
aa2ar | 10 | CHEMBL3677906 | CCN(C(=O)c1ccc(C(=O)c2cnc3ccc(Br)cn23)cc1)C1CCCCC1 |
aa2ar | 10 | CHEMBL2151133 | COc1ccc(CC(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1 |
aa2ar | 10 | CHEMBL323754 | Nc1cc(C(=O)N2CCSCC2)cn2nc(-c3ccc(Br)o3)nc12 |
aa2ar | 10 | CHEMBL204526 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCCC4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL1096410 | O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12 |
aa2ar | 10 | CHEMBL3401300 | O=C(CC1CCCC1)Nc1ccc(C(=O)Nc2nccs2)cc1 |
aa2ar | 10 | CHEMBL523815 | COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1 |
aa2ar | 10 | CHEMBL5075038 | Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1 |
aa2ar | 10 | CHEMBL5076643 | Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O |
aa2ar | 10 | CHEMBL3765387 | Nc1cc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1 |
aa2ar | 10 | CHEMBL5813918 | COc1cccc2c(C(=O)NCc3ccc4ccccc4n3)nc(N)nc12 |
aa2ar | 10 | CHEMBL1087727 | Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCCC3)ccc1C2=O |
aa2ar | 10 | CHEMBL2010872 | CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 |
aa2ar | 10 | CHEMBL6055126 | COc1cc(OC)cc(-c2nnc(N)nc2-c2ccccc2)c1 |
aa2ar | 10 | CHEMBL5772554 | Nc1nc2c3c(ccc2c2nc(CCN4CCN(c5cccc(F)c5)C(=O)C4)nn12)OC(F)(F)O3 |
aa2ar | 10 | CHEMBL3359404 | O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccsc2)nn1Cc1ccccc1 |
aa2ar | 10 | CHEMBL460170 | COCCNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1 |
aa2ar | 10 | CHEMBL3087706 | CCCn1c(-c2ccco2)nc2c(N)ncnc21 |
aa2ar | 10 | CHEMBL5897082 | Cc1csc(CN(Cc2nc3c4ccc5c(c4nc(N)n3n2)OC(F)(F)O5)CC2CC2)n1 |
aa2ar | 10 | CHEMBL210319 | CCCn1c(=O)c2nc(-c3cnn(CCCc4ccccc4)c3)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL256489 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C4CCCCC4)C(C)(C)C)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CLR | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
aa2ar | 10 | CHEMBL1270007 | COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N3CCCCC3)cc21 |
aa2ar | 10 | CHEMBL1087081 | Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCCC3)ccc1C2=O |
aa2ar | 10 | CHEMBL398788 | O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12 |
aa2ar | 10 | CHEMBL4280069 | CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN3CCCC3)cc2)n(CCC)c1=O |
aa2ar | 10 | CHEMBL5850509 | Nc1nc2c3c(ccc2c2nc(CCN4CC[C@@H](c5ccccc5)C4)nn12)OC(F)(F)O3 |
aa2ar | 10 | CHEMBL5857008 | Cc1cnc2ccc(-c3c(N4CCOCC4)nc(N)n4nc(Cc5ncccc5F)nc34)cn12 |
aa2ar | 10 | CHEMBL200835 | Nc1nc2ccc(Cl)cc2n2nc(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL2113634 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL17294 | CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL408048 | O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)N1CCN(c2ccccc2)CC1 |
aa2ar | 10 | CHEMBL255647 | Cc1ccc(-c2nc(NC(=O)CCc3ccccc3F)cc(-c3nccs3)n2)o1 |
aa2ar | 10 | CHEMBL3797284 | Nc1nc(-c2ccco2)nc2cn(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL223978 | O=C(Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1CCC1 |
aa2ar | 10 | CHEMBL16509 | Nc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccco3)nn12 |
aa2ar | 10 | 6DZ | CN1CCN(CC1)CCNc2nc(n3c(n2)nc(n3)c4ccco4)N |
aa2ar | 10 | CHEMBL2180939 | Cn1cc2c(nc(NCc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL406483 | CN(C)c1nc(-c2cnccn2)c2sccc2n1 |
aa2ar | 10 | CHEMBL5990931 | Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)c(C)cn1 |
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