chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL6548 | O=C1Nc2ccc(Br)cc2C12SCCS2 |
CHEMBL6549 | Nc1nc(N)c2cc(Br)ccc2n1 |
CHEMBL6551 | O=C(NCc1ccccc1)c1cc(-c2ccncc2)nnc1Cl |
CHEMBL3309936 | CN(C)c1ccc(C#Cc2cc(F)ccc2F)cc1 |
CHEMBL3309943 | c1c2c(cc3c1OCO3)[C@H]1NCCC[C@@H]1C2 |
CHEMBL6474 | COc1cc2nc(N3CCC(C(=O)NCc4ccccc4)CC3)nc(N)c2cc1OC |
CHEMBL6475 | N#Cc1cc(-c2ccncc2)nnc1Cl |
CHEMBL6476 | COc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O |
CHEMBL6576 | COc1nc(Br)cnc1NS(=O)(=O)c1cccc2ccccc12 |
CHEMBL6781 | CCOC(=O)c1cc2ccccn2c(=O)n1 |
CHEMBL6872 | CCOC(=O)c1cc2ccccn2/c(=N/c2ccc(OC)cc2)n1 |
CHEMBL6873 | CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 |
CHEMBL6874 | CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1 |
CHEMBL6875 | NC1=NC(Cc2ccccc2)CCC1 |
CHEMBL6527 | CC(C)(C)/N=C(/NC#N)NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |
CHEMBL4 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
CHEMBL6246 | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 |
CHEMBL6247 | Cc1cc(O)c(O)c2oc(=O)c3cc(O)c(O)cc3c12 |
CHEMBL6248 | COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1 |
CHEMBL6249 | Cc1ccc(Sc2cncc3sc(/C=N/Oc4ccccc4)cc23)cc1 |
CHEMBL3309830 | Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)CC2c2ccc3c(c2)OCO3)cc1 |
CHEMBL6552 | Nc1nc(N)c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc2n1 |
CHEMBL6272 | O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1 |
CHEMBL6273 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 |
CHEMBL6274 | Cn1cc(C2=C(c3cn(CCCCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
CHEMBL6275 | Cc1cc(C)cc(Sc2cncc3sc(C(N)=O)cc23)c1 |
CHEMBL3309948 | CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 |
CHEMBL6577 | COc1c2occc2c(CO)c2ccc(=O)oc12 |
CHEMBL6579 | CC1OC(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)[C@@H](C5=CC(=O)OC5)C(O)CC43O)C2)C(O)C1O |
CHEMBL6580 | CN1C(=O)C2(OCCO2)c2ccccc21 |
CHEMBL6581 | NC(=O)c1cc(-c2ccncc2)cnc1Cl |
CHEMBL3309605 | CCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC[C@@H](C)C(=O)N3CCC[C@@H]3CO)c2c1 |
CHEMBL3309612 | OC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1 |
CHEMBL6876 | CCC(c1ccc(O)cc1)C(CCBr)c1ccc(O)cc1 |
CHEMBL6877 | Nc1nc(N)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1 |
CHEMBL6878 | CC(C)(C)NCC(O)COC(=O)c1ccc(N)cc1 |
CHEMBL6607 | COc1cc(CC(C)N)c(OC)cc1Br |
CHEMBL6608 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1 |
CHEMBL6609 | CCOC(=O)c1ccc(N/C(S)=N/c2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1 |
CHEMBL3309714 | C1OC[C@]2(CN3CCC2CC3)O1 |
CHEMBL3309715 | C[C@@]1(C[N+](C)(C)C)COCCO1.[I-] |
CHEMBL6250 | O=C(O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1 |
CHEMBL6336 | Cc1cc(O)c(O)c2oc(=O)c3ccc(F)cc3c12 |
CHEMBL6338 | O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12 |
CHEMBL6339 | COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC |
CHEMBL6340 | C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL6276 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4(C)CC4)c3c2F)C1 |
CHEMBL6358 | COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC |
CHEMBL6361 | Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12 |
CHEMBL6362 | Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 |
CHEMBL6293 | O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1 |
CHEMBL6294 | Fc1ccc(-c2c(-c3cccnc3)nc3n2CCC3)cc1 |
CHEMBL6295 | CCC(c1ccc(O)c(I)c1)C(CC)c1ccc(O)c(I)c1 |
CHEMBL6296 | CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3C#N)cccc12 |
CHEMBL3309614 | C1=Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1 |
CHEMBL1159 | CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C |
CHEMBL6610 | COc1cc2nc(N3CCC(C(=O)N4CCOCC4)CC3)nc(N)c2cc1OC |
CHEMBL6692 | CCNc1cccnc1N1CCN(C(=O)c2nc3ccccc3[nH]2)CC1 |
CHEMBL1163133 | COc1ccc(-c2ccc3cccc4c3c2C(=O)C(O)=C4)cc1 |
CHEMBL3309722 | CCCc1nc2c(C)cccc2c2nc(N)nn12 |
CHEMBL3309728 | O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1O |
CHEMBL3309735 | Cc1ccc(C=C2C(=O)NC(=S)NC2=O)o1 |
CHEMBL6432 | Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2 |
CHEMBL6433 | CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Cl)cn3)cccc12 |
CHEMBL6435 | COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(C)(O)CCC1CCCCCC1 |
CHEMBL6436 | C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(F)c1 |
CHEMBL6363 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1 |
CHEMBL6364 | O=c1oc2c(O)c(O)ccc2c2ccccc12 |
CHEMBL6455 | CN1CCN2CC(c3ccc(N)cc3)c3ccccc3C2C1 |
CHEMBL6456 | Oc1ccc(/C(=C(/c2ccccc2)C(F)(F)F)C(F)(F)F)cc1 |
CHEMBL6385 | COc1ccc2cc3n(c2c1)CCNC3 |
CHEMBL6386 | C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2O |
CHEMBL6387 | CCCNc1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL6388 | NC(N)=NCCCC(N)P(=O)(O)O |
CHEMBL6389 | O=C1N(CN2CCCCC2)c2ccccc2C12SCCS2 |
CHEMBL6391 | Cc1c(CC(C)N)ccc2c1OCO2 |
CHEMBL6392 | Cc1cc(O)nc2c3c(ccc12)OC(C)(C)C=C3 |
CHEMBL3309624 | C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1n[nH]c(SC)n1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL6693 | Nc1nc(N)c2c(S(=O)(=O)c3ccc4ccccc4c3)cccc2n1 |
CHEMBL6694 | O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12 |
CHEMBL6784 | NS(=O)(=O)c1ccc(CCO)cc1 |
CHEMBL6785 | CCN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 |
CHEMBL3309739 | Cc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NN2C(=O)c2ccncc2)cc1 |
CHEMBL6528 | CN(C)CC1c2ccccc2C(c2ccccc2)CN1C |
CHEMBL6529 | Cc1ccc2nc(N3CCNCC3)cnc2c1 |
CHEMBL6530 | CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21 |
CHEMBL6532 | C/N=C(/NC(N)=O)NC1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |
CHEMBL6533 | C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] |
CHEMBL3309848 | O=C1CCCn2nc(COc3ccccc3)cc21 |
CHEMBL3309849 | CC1CCn2nc(COc3ccccc3)cc2C1=O |
CHEMBL6459 | CN1CCN2CC(c3ccc(Cl)cc3)c3ccccc3C2C1 |
CHEMBL6460 | O=C1N(CN2CCOCC2)c2ccccc2C12OCCO2 |
CHEMBL6553 | CN(C)c1cccc2c(S(=O)(=O)Nc3cnc(Cl)cn3)cccc12 |
CHEMBL6554 | COc1cc2c(cc1C)CC(N)C2 |
CHEMBL6555 | CNc1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 |
CHEMBL6557 | Cn1c2c(c3ccccc31)CCNCC2 |
CHEMBL3309515 | O=C1CCC2=C([C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)N1Cc1ccccc1 |
CHEMBL6479 | CCNc1cccnc1N1CCN(C(=O)c2ccco2)CC1 |
CHEMBL6481 | CCCCNC(=O)COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL3309634 | Nc1ccc2nc(NCCCN3CCCCC3)oc2c1 |
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