chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4560007 | CC(C)c1ccnc(N2CCOC(CCN)C2)n1 |
CHEMBL11228 | Cn1cc([N+](=O)[O-])cc1C(=O)NCCC#N |
CHEMBL11230 | c1ccc(CSc2c[nH]nn2)cc1 |
CHEMBL10955 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccccc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10956 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1cccc2ccccc12 |
CHEMBL11245 | Nc1ccn(COCCOC(=O)c2ccccc2)c(=O)n1 |
CHEMBL11248 | CCOCCOCCN(CCCCCSc1nc(-c2ccc(SC)cc2)c(-c2ccc(SC)cc2)[nH]1)C(=O)NC(C)C |
CHEMBL11249 | O=c1[nH]c(=O)n(C2CC(CO)C(O)C2O)cc1F |
CHEMBL11250 | CC1CCC2N(C1)CC1[C@](O)(C(O)C[C@@]3(O)C4CCC5C6(O)OC4(C[C@@]13O)C5(C)CCC6O)[C@]2(C)O |
CHEMBL10976 | O=C(NN1CC=C(CCCO)CC1)c1ccccc1 |
CHEMBL10913 | CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CC)c1=O |
CHEMBL10914 | OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1 |
CHEMBL10915 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)O)c2)cc1 |
CHEMBL10916 | CCCCCCCN(CCCCCSc1nc(-c2ccco2)c(-c2ccco2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL10937 | Cc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 |
CHEMBL10938 | CCCCC[C@H](O)/C=C/[C@]1(F)[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O |
CHEMBL10939 | O=C(O)Cc1ccc2c(c1)C(=O)Nc1ccccc1O2 |
CHEMBL11015 | CC(=O)N(C)CC#CCN1CCC(F)CC1 |
CHEMBL11017 | NS(=O)(=O)Oc1ccc2c(c1)C(=O)CCC2 |
CHEMBL10957 | O=C(NN1CC=CCC1)c1ccccc1 |
CHEMBL10959 | CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccccc2)c(OC)c1 |
CHEMBL10960 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[N+](C)(C)C)c(O)ccc3nc2-1 |
CHEMBL11040 | CCOc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 |
CHEMBL11041 | CC/C(=C(\c1ccc(OC(C)=O)cc1)c1cccc(OC(C)=O)c1)c1ccc(OC(C)=O)cc1 |
CHEMBL4560052 | COCCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1 |
CHEMBL10977 | CC(C(=O)O)c1ccc2c(c1)C(O)Cc1ccccc1O2 |
CHEMBL10978 | O=C(O)Cc1ccc2c(c1)Oc1ccccc1CC2O |
CHEMBL10980 | COc1cc(CC(C)NC(C)C)c(OC)cc1I |
CHEMBL10981 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 |
CHEMBL11066 | CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21 |
CHEMBL3310132 | Fc1ccc(-c2nocc2-c2ccncc2)cc1 |
CHEMBL496 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl |
CHEMBL1163353 | Cl.OC1(c2nnn[nH]2)CNC1 |
CHEMBL11000 | Cn1c(=O)c2nc(-c3ccc(N)cc3N)[nH]c2n(C)c1=O |
CHEMBL11001 | CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 |
CHEMBL1163354 | C=CCN1COc2cc3c(cc2C1)c1ccccc1n3C |
CHEMBL11091 | CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11090 | C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1cccs1 |
CHEMBL11018 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)(C)C)C(=O)O)cc2)c1 |
CHEMBL11019 | CCC(=C(c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1)c1cccc(OC(C)=O)c1 |
CHEMBL11020 | CCOCCN(CCOCC)c1ccc(Nn2c(C)ccc2C)nn1 |
CHEMBL11111 | CCCC[C@H](NC(=O)C(CSC(C)=O)C(C)c1ccccc1)C(=O)OCc1ccccc1 |
CHEMBL11043 | COc1cc(CC(C)N(C)C)c(OC)cc1I |
CHEMBL11045 | C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1ccncc1 |
CHEMBL11135 | CC(C)(C)NCC(O)COc1ccc(Cc2nc(-c3cccs3)c[nH]2)cc1 |
CHEMBL11136 | COc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1 |
CHEMBL11067 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(F)cc2)c1 |
CHEMBL11068 | CCCC12NC(Cc3ccccc31)c1ccccc12 |
CHEMBL11069 | CCC(=C(c1ccccc1)c1ccccc1)c1cccc(OC(C)=O)c1 |
CHEMBL11070 | CC(C)C(NC(=O)Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11071 | CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Oc1ccccc1 |
CHEMBL11072 | CCCCCCCN(CCCCCSc1nc(-c2ccccc2OC)c(-c2ccccc2OC)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11073 | Nc1nc(O)c2nc(Br)n(C3CCCc4ccc([N+](=O)[O-])cc43)c2n1 |
CHEMBL3310134 | O=C(Nc1onc(Nc2ccc(F)cc2)c1-c1ccncc1)c1ccccc1 |
CHEMBL11437 | Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccc3)CC2)c1.O=C(O)C(=O)O |
CHEMBL11438 | CC/C(=C(/Cc1ccc(OCN2CCCC2)cc1)c1ccccc1)c1ccccc1 |
CHEMBL11439 | COc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1 |
CHEMBL11440 | O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1 |
CHEMBL11371 | NC(Cc1[nH]cnc1[N+](=O)[O-])C(=O)O |
CHEMBL11373 | O=c1cnn(-c2cc(Cl)c(N3CCOCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11374 | CC/C(=C(/Cc1ccc(OCN(C)C)cc1)c1ccccc1)c1ccccc1 |
CHEMBL11375 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2c[nH]cn2)c1 |
CHEMBL11464 | Cc1ccc(C)n1Nc1ccc(N2CCC(O)CC2)nn1 |
CHEMBL11465 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)O)CC(C)C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11395 | O=C(NN1CCC=C(CCCO)C1)c1ccccc1 |
CHEMBL11397 | COc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 |
CHEMBL11398 | CC(C)C(NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11489 | CC/C(Cc1ccccc1)=C(\c1ccccc1)c1ccc(OCN2CCCC2)cc1 |
CHEMBL11418 | CC(=O)Nc1ccn(COCCO)c(=O)n1 |
CHEMBL1163372 | Cc1ccc(C2=NN(CN3CCNCC3)C(=O)CC2)cc1 |
CHEMBL11419 | COc1cc(CC(C)NCc2ccccc2)c(OC)cc1I |
CHEMBL11509 | O=C(O)c1ccccc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1 |
CHEMBL11510 | OCC1NCC(O)C(O)C1O |
CHEMBL11511 | Nc1nc(O)c2nc(Br)n(C3CCCc4ccccc43)c2n1 |
CHEMBL11532 | COC(=O)c1ccc(OC)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL11533 | O=C(/C=C/c1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O |
CHEMBL11534 | Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O |
CHEMBL11535 | CCCN(CCC)CCc1cccc(F)c1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11467 | O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1 |
CHEMBL11468 | COC(=O)c1ccc([N+](=O)[O-])n1C |
CHEMBL11469 | Cc1ccc(C)n1Nc1ccc(N2CCCC2)nn1 |
CHEMBL11470 | Cn1ccc(=O)n(C)c1=O |
CHEMBL11471 | CC(=N)NCCC[C@H](N)C(=O)O |
CHEMBL11556 | CSCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11557 | NS(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11492 | CC(=O)O[C@@H]1O[C@H]2O[C@H](OC(C)=O)[C@@H](C)[C@H]3CC[C@@H]1[C@@H]23 |
CHEMBL11493 | CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 |
CHEMBL11642 | C/C=C(\NC(=O)CCCC1CCCCC1)C(=O)O |
CHEMBL4559973 | Cc1ccc(=O)n(Cc2nc(C3CCOC3)no2)n1 |
CHEMBL4559974 | CC/N=c1\scc(-c2cc(C)c(C)cc2C)n1/N=C/c1c[nH]c2ccccc12 |
CHEMBL11643 | CCN(CC)c1ccc(Nn2c(C)ccc2C)nn1 |
CHEMBL11512 | CC/C(=C(\Cc1ccccc1)c1ccc(OCN(CC)CC)cc1)c1ccccc1 |
CHEMBL11513 | O=c1cnn(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11605 | NC(CCCCCSc1cc(Cl)ccc1O)C(=O)O |
CHEMBL11606 | CCOCCn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21 |
CHEMBL3310355 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(N3CCCC3)cc2)cs1 |
CHEMBL11626 | COc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11627 | O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1 |
CHEMBL11628 | COc1c(Cl)c(Oc2ccccc2)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11629 | Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1.O=P(O)(O)O |
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