chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7535 | Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2 |
CHEMBL7465 | O=C1c2ccc(OCc3ccccn3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7552 | N#Cc1ccc(C[C@H](NC(=O)c2ccccc2Br)C(=O)O)cc1 |
CHEMBL7553 | CN(C)c1ncnc2c1ncn2Cc1cccc(OC(=O)C(C)(C)C)c1 |
CHEMBL7554 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CN)C(=O)O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL7555 | CCC(CC)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL4553160 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CS(=O)(=O)C3)cc1 |
CHEMBL4553161 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O |
CHEMBL4553162 | COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2cccc(Cl)c2)CC1 |
CHEMBL4553163 | Cc1cccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)c1 |
CHEMBL7576 | CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL38 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 |
CHEMBL7314 | CCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1 |
CHEMBL1163168 | O=c1c2ccccc2ncn1CCO |
CHEMBL7315 | Cc1c(NC(=O)Cc2ccc(Br)cc2)ccc2nc(N)nc(N)c12 |
CHEMBL7696 | Oc1ccc2c(c1)CCO2 |
CHEMBL7783 | NC(=O)C1Cc2cc3c(-c4ccccc4F)noc3c(Cl)c2O1 |
CHEMBL7784 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(-c2ccccc2Cl)c1)C(=O)O |
CHEMBL7785 | O=C(O)C1Cc2cc3c(-c4cccc(F)c4)noc3c(Cl)c2O1 |
CHEMBL7786 | CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]45C)[C@]2(C)CC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
CHEMBL7787 | CC12CCC(C)(O1)C(C(=O)O)C2C(=O)O |
CHEMBL7788 | Cn1cc(C2=NC[C@]3(CN4CC[C@@H]3C4)O2)c2ccccc21 |
CHEMBL3310871 | CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL7617 | CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1 |
CHEMBL7619 | Oc1cc2c(cc1Sc1ccccc1)OCC2 |
CHEMBL7620 | Cc1cccc(C(=O)OCC(O)CNC(C)(C)C)c1 |
CHEMBL4553560 | COc1ccccc1C(C)CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 |
CHEMBL4553561 | OCc1scnc1Cl |
CHEMBL4553562 | CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1 |
CHEMBL4553563 | O=C(/C=C/c1ccc(OCc2nc(C3CCN(Cc4cccc(F)c4)CC3)no2)cc1)NO |
CHEMBL7621 | CN(C(=O)[C@H](CC#Cc1cnc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 |
CHEMBL7622 | CC(C)NCC(O)COC(=O)c1ccccc1Cl |
CHEMBL7556 | CCOC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1 |
CHEMBL7557 | COC(=O)C(C)(C)CCCOc1cccc(OC)c1OCCCC(C)(C)C(=O)OC |
CHEMBL7640 | Cc1c2c(cc3c(-c4ccccc4F)noc13)CC(C(=O)O)O2 |
CHEMBL7641 | CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL7642 | NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1 |
CHEMBL7643 | O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2 |
CHEMBL7316 | Sc1nc(S)c2cc(Sc3ccc4ccccc4c3)ccc2n1 |
CHEMBL7317 | O=C(CCc1ccccc1)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL423 | CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 |
CHEMBL449 | CCC(C)C1(CC)C(=O)NC(=O)NC1=O |
CHEMBL8018 | CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1 |
CHEMBL8019 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)OCc2cccnc2)c(-c2ccccc2)c1)C(=O)OCc1cccnc1 |
CHEMBL1163204 | Cn1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCn1nc2c3c(cccc31)C(=O)c1ccccc1-2 |
CHEMBL8020 | Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43 |
CHEMBL3310876 | O=C1CCS[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12 |
CHEMBL3310882 | ON=C(c1ccccc1O)c1ccccc1O |
CHEMBL3310890 | N=C1NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1 |
CHEMBL7355 | CC1(C)CC(C)(C)c2cccc(/N=C(\S)Nc3ccc([N+](=O)[O-])cc3)c2O1 |
CHEMBL7356 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCCCCI)ccc2[nH]1 |
CHEMBL7357 | CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1 |
CHEMBL7358 | Nc1nc(N)c2cc(CNC(=O)c3cccc(C(F)(F)F)c3)ccc2n1 |
CHEMBL7359 | CNc1ncnc2c1ncn2Cc1ccccc1F |
CHEMBL7644 | COc1cc2ccccc2c2cc([N+](=O)[O-])oc12 |
CHEMBL7645 | COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1 |
CHEMBL7646 | CSc1nc(O)c2c(C(N)=O)[nH]nc2n1 |
CHEMBL7377 | O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)c1ccccc1Br |
CHEMBL7378 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)C3=O |
CHEMBL7379 | CCCc1[nH]c2ccc(OC)cc2c1CCN(C)C |
CHEMBL7403 | Nc1nc(N)c2cc(NC(=O)Cc3ccc4ccccc4c3)ccc2n1 |
CHEMBL7404 | CCN1c2ccccc2Cc2c(O)ncnc21 |
CHEMBL7406 | CCCCCCCCCCOc1ccc2c(c1NC(=O)c1ccc(OCCCCCCOc3ccc(Cl)cc3)cc1)OCCC2=O |
CHEMBL7491 | Oc1cc2c(cc1CCCSCc1cccnc1)OCC2 |
CHEMBL7492 | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 |
CHEMBL7493 | COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 |
CHEMBL7692 | CC(C)(C)NCC(O)COC(=O)c1cccc(O)c1 |
CHEMBL7693 | CCCc1cc(=O)oc2c(C(O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3 |
CHEMBL7694 | CC(C)NCC(O)COC(=O)c1ccc(C#N)cc1 |
CHEMBL3310891 | CC(C)(C)C(=O)/N=C1/NC(=O)[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)S1 |
CHEMBL7442 | Clc1ccc(N2CCN(Cc3cnn4c3CCCC4)CC2)cc1 |
CHEMBL7443 | O=C1NC(c2ccccc2)Nc2ncccc21 |
CHEMBL4553659 | COCC1CCN(C(=O)CCn2nc(C)c(C)c2C)C1 |
CHEMBL4553660 | CN1CC/C=C/[C@H](OCCN2CCOCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O |
CHEMBL4553661 | CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2c(c(CC)c1C#N)C(=O)CC(C)(C)C2 |
CHEMBL7446 | COc1ncnc2c1ncn2Cc1ccccc1 |
CHEMBL7447 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL7448 | COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1Br |
CHEMBL7449 | Oc1cccc(C2=CCCN3CCCCC23)c1 |
CHEMBL7380 | CN(C)CCCn1cc(C2=C(c3cn(CCOCCOCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
CHEMBL4553679 | COc1cc(C)cc2oc(=O)cc(CP(=O)(O)O)c12 |
CHEMBL7381 | Oc1cccc(C2CCCN3CCCCC23)c1 |
CHEMBL7382 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1 |
CHEMBL7466 | O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1Br |
CHEMBL7467 | CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F |
CHEMBL7468 | C=C1[C@@H](CC(=O)[O-])[C@H]1CCCCCCCC.[Na+] |
CHEMBL7469 | O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1Br |
CHEMBL7495 | O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1cccnc1 |
CHEMBL1163183 | C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(C)=O)[C@H]12 |
CHEMBL7580 | Cc1[nH]c2ccccc2c1CCN(C)C |
CHEMBL439 | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 |
CHEMBL7581 | CN(C)c1ncnc2c1ncn2Cc1ccc(Cl)cc1 |
CHEMBL7867 | CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1 |
CHEMBL7868 | CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccncc3)cnc21 |
CHEMBL1163195 | CCOC(=O)/C=C\Oc1ccccc1C |
CHEMBL1784812 | O=C(Cc1ccc2c(c1)OCO2)N1CCOC(Cn2ccnc2)C1 |
CHEMBL8016 | N.N.O=C(CBr)c1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O |
CHEMBL3310896 | Cc1ccc(S(=O)(=O)/N=C2/NC(=O)[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1 |
CHEMBL3310906 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ncccc1Cl |
CHEMBL7537 | CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O |
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