chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17719 | CCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 |
CHEMBL17720 | O=S1NC(Cc2coc3ccccc23)=NO1 |
CHEMBL17721 | OCCCCCCC(Br)CCCCCO |
CHEMBL17722 | COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17723 | CC1=NN(C(=O)Nc2ccccc2Cl)C(C)=NN1C(=O)Nc1ccccc1Cl |
CHEMBL17724 | CC1(C)OC(/C=C/c2ccc(C(F)(F)F)cc2)=CC1=O |
CHEMBL17478 | COC(=O)CC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL17479 | Nc1nc(N)c2c(CSc3cccc4ccccc34)c[nH]c2n1 |
CHEMBL17480 | [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 |
CHEMBL17227 | N=C(N)NCCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1 |
CHEMBL17228 | CN(C)CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 |
CHEMBL17768 | CC1(C)OC(/C=C/c2cc3ccccc3s2)=CC1=O |
CHEMBL17770 | COc1ccccc1-c1nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c1-c1ccccc1OC |
CHEMBL17503 | C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O |
CHEMBL3309903 | CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(N)=O)c1=O |
CHEMBL3309904 | CNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL17786 | CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1C |
CHEMBL17787 | O=C(NCCOc1ccc(CC2SC(=O)NC2=O)cc1)Nc1ccccc1 |
CHEMBL17788 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O |
CHEMBL17789 | CCC(C)S(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL17523 | Cc1cc(C)c(S(=O)(=O)OCCCl)c(C)c1 |
CHEMBL4543432 | COc1ccc(C[C@@H](NC(=O)[C@H](C)CS)B(O)O)cc1 |
CHEMBL4543433 | O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(Br)c(F)c1 |
CHEMBL4543434 | O=C(c1cnc[nH]1)N1C[C@H](O)[C@@H](N2CCCCC2)C1 |
CHEMBL17524 | Cc1c(C)c(C)c(S(=O)(=O)OCCCl)c(C)c1C |
CHEMBL17542 | CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3 |
CHEMBL17543 | Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)C2 |
CHEMBL17544 | COc1cccc(NC(=O)N2N=C(C)N(C(=O)Nc3cccc(OC)c3)N=C2C)c1 |
CHEMBL17545 | O=C(O)CCCSc1nc2cccnc2n1Cc1ccc(Cl)cc1 |
CHEMBL17546 | CCCCCCCCCCCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1 |
CHEMBL17547 | CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1 |
CHEMBL17229 | CC(C)(C)c1cc(-c2nsc(NC#N)n2)cc(C(C)(C)C)c1O |
CHEMBL17230 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(N)CC(C)C)C(O)C(C)O1 |
CHEMBL17231 | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 |
CHEMBL17232 | Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1 |
CHEMBL17309 | CCOS(=O)(=O)CCl |
CHEMBL17505 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL17507 | CC(C)=CCC/C(C)=C/CCC(C)N1CCC(O)CC1 |
CHEMBL17588 | COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccccc2)CC1 |
CHEMBL4543453 | NCC1CC12CCS(=O)(=O)CC2 |
CHEMBL17525 | O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)OCCCl)cc1 |
CHEMBL17526 | N=C(N)c1ccc(C2(C3CC3)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1 |
CHEMBL17527 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCC1.[Na+] |
CHEMBL17611 | CC1=NN(C(=O)Nc2cc(Cl)cc(Cl)c2)C(C)=NN1C(=O)Nc1cc(Cl)cc(Cl)c1 |
CHEMBL17612 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOC1 |
CHEMBL17291 | O=C/C=C/c1ccc(O)c(O)c1 |
CHEMBL17293 | NC(=O)N(O)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17374 | O=C1Nc2ccc(Cl)cc2C(C#Cc2ccncc2)(C(F)(F)F)O1 |
CHEMBL17375 | O=S1NC(Cc2coc3c(Cl)cc(Cl)cc23)=NO1 |
CHEMBL17376 | N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)CN1c1ccncc1 |
CHEMBL17310 | CSc1ccc(-c2nc3n(c2-c2ccc(SC)cc2)CCS3)cc1 |
CHEMBL17311 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(Cl)ccc1C |
CHEMBL17117 | CC(C)CC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL17312 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c2)CC1 |
CHEMBL17395 | CC(=O)N(C)C[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1 |
CHEMBL17589 | O=C(O)c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 |
CHEMBL17590 | O=C(c1ccccc1)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1 |
CHEMBL17591 | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL3309905 | CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O |
CHEMBL17613 | CCC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17614 | CCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL17615 | Cc1cccc(C)c1SCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O |
CHEMBL17617 | Fc1cccc(-c2nc3n(c2-c2cccc(F)c2)CCS3)c1 |
CHEMBL17618 | CN(CCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 |
CHEMBL17701 | Nc1nc(NCCCCCCCCNS(=O)(=O)c2cccc3ccccc23)nc2ccccc12 |
CHEMBL17378 | c1ccc(C2=NNC(c3ccccc3)=NN2)cc1 |
CHEMBL4543465 | CCNC(=O)C(C)NC(=O)NCc1ccnc(OC)c1 |
CHEMBL17458 | CC(C)CCCC(C)CCCC(C)N1CCC(O)CC1 |
CHEMBL17460 | CN(C)CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 |
CHEMBL17462 | O=C(CCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 |
CHEMBL17396 | N#Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 |
CHEMBL17397 | CCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1CC |
CHEMBL17398 | CC(=O)NC[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1 |
CHEMBL17399 | COc1cc(C(C)=O)ccc1OCCCN1CCN(c2ccccc2)CC1 |
CHEMBL17146 | O=C(O)CCCCCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 |
CHEMBL17679 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1 |
CHEMBL17680 | Nc1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)cn1 |
CHEMBL17681 | CC(=O)c1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C |
CHEMBL17682 | Nc1nc(=O)n(COCCO)cc1F |
CHEMBL17683 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(C)=O)C1=O |
CHEMBL4543490 | Nc1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 |
CHEMBL4543491 | COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=C/C(=N/O)c2ccccc2C1=O |
CHEMBL4543492 | Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
CHEMBL3309268 | CCNC(=O)Cn1c(=O)c(C(=O)NC)c(O)c2ncc(Cc3ccc(F)cc3)cc21 |
CHEMBL17703 | Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O |
CHEMBL17704 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCS(C)(=O)=O |
CHEMBL17706 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccccc3)c2)CC1 |
CHEMBL17791 | Cc1ccccc1-c1nc(-c2ccc(N(C)C)cc2)n[nH]1 |
CHEMBL17463 | CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(S(C)(=O)=O)cc1 |
CHEMBL17464 | CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OC)cc1 |
CHEMBL17211 | c1cc(CN2CCCNCCNCCCNCC2)cc(CN2CCCNCCNCCCNCC2)c1 |
CHEMBL17212 | O=C1/C(=C/c2ccccn2)CCC/C1=C\c1ccccn1 |
CHEMBL17213 | CN1CCC(OC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 |
CHEMBL17147 | COc1ccc(C(O)(c2ccc(OC)cc2)C2CCN(CCCOc3ccc(C(C)=O)cc3OC)CC2)cc1 |
CHEMBL17149 | COc1ccc(-c2nc3n(c2-c2ccc(OC)c(OC)c2)CCS3)cc1OC |
CHEMBL17772 | O=S1NC(CC2=C(Cl)c3ccccc3CC2)=NO1 |
CHEMBL17773 | COc1ccc(-c2[nH]c(SC(F)(F)C(F)F)nc2-c2ccccc2)cc1 |
CHEMBL17774 | O=S(=O)(Nc1cccc(OCc2cnc3ccccc3n2)c1)C(F)(F)F |
CHEMBL17775 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CO)CCCC(=O)O |
CHEMBL17776 | CCCn1ncnc1-c1ccccc1NCC1=NCCN1 |
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