chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL22502 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1ccccc1 |
CHEMBL22503 | Nc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(F)cc1 |
CHEMBL22527 | COc1ccc2c(O)cc(C(=O)O)nc2c1 |
CHEMBL4435189 | COc1ccc(I)cc1CNC12CC3CC(C)(CC(C)(C3)C1)C2 |
CHEMBL4435190 | CCC/C(=C\c1cc(OCc2ccc3[nH]ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O |
CHEMBL4435191 | CCOC(=O)C1=C(N)Oc2c(c(=O)oc3c(Cl)cc(Cl)cc23)C1c1nc(OCc2ccccc2)c2ccccc2n1 |
CHEMBL635 | C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO |
CHEMBL22254 | CSc1nc(COC(=O)NC(C)C)c(COC(=O)NC(C)C)n1Cc1ccccc1 |
CHEMBL22255 | COc1cc2c(cc1OC)C(c1cccc(N)c1)=NN(C)C(=O)C2 |
CHEMBL22550 | COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@@H](CO)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 |
CHEMBL22279 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22280 | COc1ccccc1NC(=O)Oc1cccc2cccnc12 |
CHEMBL22476 | CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C1CCCCC1)C1CCCCC1 |
CHEMBL22477 | Nc1nc(N)c2c(COc3ccc4ccccc4c3)coc2n1 |
CHEMBL22569 | CN1CCC[C@@]12CCCC[C@@H]2N(CC1CC1)C(=O)c1ccc(Br)cc1 |
CHEMBL22570 | COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1 |
CHEMBL22572 | Cc1cc(C(c2ccc(C(C)C)cc2)N2CCOCC2)sn1 |
CHEMBL22848 | CC1(C)SC2C(NC(=O)NCCc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] |
CHEMBL22849 | Cc1ccc(C(c2cc(C)ns2)N2CCN(C)CC2)cc1 |
CHEMBL22850 | Nc1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(C(F)(F)F)c1 |
CHEMBL3310314 | Cc1nc2ccccn2c1C(=O)Nc1ccccn1 |
CHEMBL3310372 | O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL22257 | N#Cc1ccc2c3c4c(cc5c3n(c2c1)C(=O)CC5)CNCC4 |
CHEMBL22258 | CCCN1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
CHEMBL22349 | CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1 |
CHEMBL22350 | CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1CCCCCCC1 |
CHEMBL22351 | Cc1cc(C(c2ccccc2F)N2CCN(C)CC2)sn1 |
CHEMBL22352 | NCC(c1ccc(O)c(O)c1)S(=O)(=O)O |
CHEMBL22283 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(N)n3)cc21 |
CHEMBL22284 | N=C(N)NNCCC(=O)O |
CHEMBL22285 | c1cc2c(cn1)[C@@H]1NCC[C@@H]1CC2 |
CHEMBL22371 | NCCCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 |
CHEMBL22372 | CC(C)CNCc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccc(Cl)c(Cl)c3)n2)ccc1O |
CHEMBL3310155 | NCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12 |
CHEMBL22573 | CCOc1ccccc1C(c1cc(C)ns1)N1CCN(C)CC1 |
CHEMBL22301 | COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1 |
CHEMBL22302 | N=C(N)c1ccc(C2=NOC(CC(=O)NCC(NP(=O)(O)O)C(=O)O)C2)cc1 |
CHEMBL22598 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C |
CHEMBL22599 | N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1 |
CHEMBL22600 | COc1ccccc1N1CCN(CCCCNC(=O)C2CC3C=CC2C3)CC1 |
CHEMBL22601 | COc1ccccc1N1CCN(CCNC(=O)c2ccc(C)s2)CC1 |
CHEMBL4435217 | O=Cc1c(O)ccc2oc(-c3cccc4ccccc34)nc12 |
CHEMBL4435218 | COC(=O)c1coc([C@H](Cc2ccccc2)n2cc(CC3CC(CCc4ccccc4)CC(O[Si](C)(C)C(C)(C)C)C3)nn2)n1 |
CHEMBL4435219 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ccc(NC(=O)c3ccccc3)cn2)[C@H]1NC(C)=O |
CHEMBL4435220 | COc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1 |
CHEMBL4435221 | CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(C)=O)C(C)O)C(=O)N[C@@H](CO)C(=... |
CHEMBL4435222 | COc1cccc(-c2cccc(NC(=O)CCc3cccc4c3B(O)OC4)c2)c1 |
CHEMBL4435223 | COc1cc([C@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@@H]2CO)cc(OC)c1O |
CHEMBL4435224 | CCOC(=O)C(C#N)C(c1cc2c(OC)cccc2n2nnnc12)P(=O)(OCC)OCC |
CHEMBL4435225 | COc1ccc(NC(=O)Cn2cc(COc3cc(O)c4c(=O)c5ccc(Br)cc5oc4c3)nn2)c(OC)c1 |
CHEMBL4435226 | COc1cc(C(=O)Nc2c(C(=O)c3ccc(-c4ccccc4)cc3)[nH]c3ccccc23)cc(OC)c1OC |
CHEMBL1163516 | BrC1=NOC2C3CCC(CC12)N3.O=C(O)/C=C/C(=O)O |
CHEMBL22353 | COC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1)C(C)C |
CHEMBL22354 | Cc1ccc2nc(-c3nnc(O)o3)oc2c1 |
CHEMBL672 | CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 |
CHEMBL22436 | CN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O |
CHEMBL22437 | CC(C)c1ccccc1C(c1ccns1)N1CCN(C)CC1 |
CHEMBL3310440 | COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O |
CHEMBL22373 | CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC |
CHEMBL22374 | NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1 |
CHEMBL22375 | O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1 |
CHEMBL22376 | NC(=O)c1coc([C@@H]2S[C@H](CO)[C@H](O)C2O)c1 |
CHEMBL22457 | CCc1cccc(CC)c1COC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22303 | CCOC(=O)C1=CNC2=C(/C=N/c3ccccc3)CC(C)N2C1=O |
CHEMBL22304 | O=C(O)C1CN(CCCP(=O)(O)O)CCN1 |
CHEMBL22305 | Cc1noc(C)c1C(c1ccc(C(C)C)cc1)N1CCNCC1 |
CHEMBL22390 | CCCc1cc(N)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL670 | O=P(N1CC1)(N1CC1)N1CC1 |
CHEMBL22391 | Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(I)c(C)n1 |
CHEMBL22681 | O=[N+]([O-])c1cccc(Cn2c(Cl)nc3cc(Cl)c(Cl)cc32)c1 |
CHEMBL22683 | CC(C)C[C@H](N)C(=O)Nc1nc2nc(N)nc(N)c2nc1-c1ccccc1 |
CHEMBL22684 | Cc1cc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)sn1 |
CHEMBL22685 | O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 |
CHEMBL22686 | Cc1ccc(/N=C/C2=C3NC=C(C(=O)O)C(=O)N3C(C)CC2)cc1 |
CHEMBL3310374 | O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc(Cl)cc1 |
CHEMBL22438 | Cc1cc(C(c2ccc(C3CCCCC3)cc2)N2CCN(C)CC2)sn1 |
CHEMBL22439 | CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccc(C(F)(F)F)cc3)n2)ccc1O |
CHEMBL22529 | Cc1noc(C)c1C(c1ccc(C(C)C)cc1)N1CCN(C)CC1 |
CHEMBL22530 | O=C(O)c1cc(O)c2c(Cl)c(Cl)c(Cl)cc2n1 |
CHEMBL22458 | CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C |
CHEMBL22459 | CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1 |
CHEMBL22460 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(C)n3)cc21 |
CHEMBL22552 | COc1cc(C(C)(C)C)c(OC(=O)NS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)(C)C)c1 |
CHEMBL22392 | CCOC(=O)c1cnc2ccc(C3(CCC(=O)NCCC(C)C)CCC(=O)NC3=O)cc2c1O |
CHEMBL22393 | CCOC(=O)C1=CNC2=C(/C=N/c3ccc(C(=O)O)cc3)CCC(C)N2C1=O |
CHEMBL22479 | Nc1ncnc2c1ncn2C/C=C\COCP(=O)(O)O |
CHEMBL22480 | O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c(Cl)c1 |
CHEMBL2146580 | Cn1c(-c2cc(-c3cccc(F)c3)on2)cc2ccccc21 |
CHEMBL2147660 | CCCCCCNC(=O)[C@@H]1COC(c2ccc(OC(F)(F)F)cc2)=N1 |
CHEMBL22919 | CN1CCC23c4c5ccc(OC(C)(C)C)c4O[C@H]2[C@@H](O)C=CC3C1C5 |
CHEMBL22660 | COc1ccc(-c2nn(C)c(=S)n2C)cc1 |
CHEMBL22661 | C=C1CCC2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1 |
CHEMBL22663 | c1ccc2c(CCN3CCC(CNCCCCNCC4CCNCC4)CC3)cccc2c1 |
CHEMBL22944 | CNC(=O)C(=O)[C@H](CCCCN)NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N |
CHEMBL22945 | Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(-c2ccncc2)c(C)n1 |
CHEMBL4435038 | O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccc(F)cc12 |
CHEMBL4435039 | O=C1NC(=O)C(c2ccccc2-c2ccccc2F)N1 |
CHEMBL22946 | Cn1nc(-c2ccc(F)cc2)n(C)c1=S |
CHEMBL22947 | N=C(N)c1cccc(OCCCCCCOc2cccc(C(=N)N)c2)c1 |
CHEMBL22948 | COc1cc(OC)c(OS(=O)(=O)NC(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1 |
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