chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4435216 | C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]21 |
CHEMBL22542 | O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1 |
CHEMBL22544 | CC(=O)N1CCN(C(=O)Cc2cc(F)cc(F)c2)C(CN2CC[C@H](O)C2)C1 |
CHEMBL3310818 | c1coc(-c2nnc3sc(-c4cnccn4)nn23)c1 |
CHEMBL22468 | CN1CCOc2c(C(=O)NC[C@H]3CCCN3Cc3ccccc3)cc(Cl)cc21 |
CHEMBL22469 | CCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C |
CHEMBL22470 | CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22472 | CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O |
CHEMBL3310191 | O=C(c1ccc2c(c1)CCCC2)c1coc2ccc(O)cc12 |
CHEMBL22492 | COc1ccc2cc(C(C)C(=O)N[C@@H](CCCCN)C(=O)O)ccc2c1 |
CHEMBL22493 | O=C(O)c1cc(O)c2c(Cl)cccc2n1 |
CHEMBL22494 | CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 |
CHEMBL22497 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)O)cc21 |
CHEMBL3310310 | COc1cc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc(OC)c1OC |
CHEMBL22586 | O=C(O)c1nc2cc(Cl)ccc2[nH]1 |
CHEMBL22249 | Cc1ccccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 |
CHEMBL22251 | CCCCCOC(=O)/C=C/CN(C)Cc1cccc2ccccc12 |
CHEMBL22253 | CCOC(=O)c1cnc2ccc(C3(CCC(=O)NC(C)CC)CCC(=O)NC3=O)cc2c1O |
CHEMBL22545 | N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1 |
CHEMBL22273 | Cc1noc(C)c1C(c1ccc(C(C)C)cc1)N1CC[N+](C)(C)CC1 |
CHEMBL4434986 | CCOc1cc(/C=C(/C(=O)O)c2ccccc2)ccc1O |
CHEMBL22274 | O=C(O)c1cc(O)c2cc(Cl)ccc2n1 |
CHEMBL22275 | CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N1CCCCC1 |
CHEMBL22276 | N=C(N)c1ccc(OCCCCOc2ccc(C(=N)N)cc2Cl)c(Cl)c1 |
CHEMBL22277 | Cc1sc2nc3oc(=O)cc(C)c3cc2c1C |
CHEMBL22563 | Cc1c(-c2ccccc2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F |
CHEMBL22565 | Cc1ccccc1C(c1sncc1C)N1CCN(C)CC1 |
CHEMBL22566 | CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N |
CHEMBL22567 | Nc1nc(O)c2c(n1)CCC(CO)C2 |
CHEMBL22568 | N#Cc1ccc(Cn2ccnc2)cc1OCCCc1ccccc1 |
CHEMBL4435018 | O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc2ccccc2s1 |
CHEMBL681 | CCOC(=O)c1cncn1[C@H](C)c1ccccc1 |
CHEMBL3310192 | O=C(c1ccc2c(c1)CCCC2)c1coc2c1cc(O)c1ccccc12 |
CHEMBL22228 | CCCCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 |
CHEMBL22230 | CC1(C)Oc2nc3ccc(Br)cc3c(O)c2CC1Br |
CHEMBL22231 | CC1(C)Oc2nc3ccccc3c(O)c2CC1O |
CHEMBL22232 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1cccc(C(F)(F)F)c1 |
CHEMBL3310311 | Cc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1 |
CHEMBL22345 | CCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O |
CHEMBL22347 | COc1cc(/C=C/NC(=O)NC2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)[O-])cc(OC)c1OC.[Na+] |
CHEMBL4435052 | CC(N)(Cc1cnc[nH]1)C(=O)O.Cl.Cl |
CHEMBL4435053 | COc1cccc(C(=O)Cn2c(=O)oc3ccc(OC)cc32)c1 |
CHEMBL4435054 | CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1 |
CHEMBL4435055 | FC(F)(F)Oc1ccc(-c2noc(-c3ccc4[nH]ccc4c3)n2)cc1 |
CHEMBL4435056 | O=C(NCCOc1ccccc1F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
CHEMBL3310439 | COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(CC=C(C)C)C1=O |
CHEMBL22278 | CN1CCCCC1CCC=C1c2ccccc2Cc2ccccc21 |
CHEMBL22366 | O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCN2CCCCC2)CC1 |
CHEMBL22367 | COc1ccccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12 |
CHEMBL22368 | O=[N+]([O-])c1ccc(Cn2c(Br)nc3cc(Cl)c(Cl)cc32)cc1 |
CHEMBL3310819 | Cc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 |
CHEMBL22296 | CC(C)c1cc(F)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22297 | CC(C)c1cc(Cl)cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22298 | CN1CCN(C(c2ccccc2)c2ccns2)CC1 |
CHEMBL22299 | O=C(O)Cc1c(C(=O)O)oc2ccccc12 |
CHEMBL3310251 | O=C(O)Cc1cnc(-c2ncccc2O)[nH]c1=O |
CHEMBL3310253 | O=C(Cc1csc(-c2ncccc2O)n1)NCc1ccccc1 |
CHEMBL22321 | NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL22323 | Cc1nn(-c2ccccc2)c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C#N.[Na+] |
CHEMBL22404 | CCCc1cccc2nc(C(=O)O)cc(O)c12 |
CHEMBL3310313 | Cc1nc2ccccn2c1C(=O)NCCc1ccccc1 |
CHEMBL22348 | CCNCc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccc(Cl)cc3)n2)ccc1OC |
CHEMBL22430 | C[C@H](C[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1c2ccccc2CC1C(=O)O |
CHEMBL22431 | COc1ccc(CNCCCCNCc2ccc(OC)c3ccccc23)c2ccccc12 |
CHEMBL22433 | CCCC(C)n1c(CC)nc2c(-c3ccc(OC)cc3C)ccnc21 |
CHEMBL22369 | CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 |
CHEMBL22450 | Cc1cccc(NC(=O)c2ccc(N)cc2)c1C |
CHEMBL22451 | COc1ccc(Cl)cc1C1(O)C(=O)Nc2ccccc21 |
CHEMBL22452 | COc1cc2c(cc1OC)C(c1ccc(N(C(C)=O)C(C)=O)cc1)=NN(C(C)=O)C(=O)C2 |
CHEMBL22453 | COc1ccc(C(c2cc(C)ns2)N2CCN(C)CC2)cc1 |
CHEMBL3310821 | COc1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 |
CHEMBL22300 | COc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)cc1OC |
CHEMBL22386 | CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O |
CHEMBL22387 | Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C)c(C)n1 |
CHEMBL22388 | COc1ccc2cc(C(C)C(=O)NC(Cc3ccc(O)cc3)C(=O)O)ccc2c1 |
CHEMBL22405 | COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 |
CHEMBL22406 | CC(C)c1cccc(C(C)C)c1NS(=O)(=O)NC(=O)N(Cc1ccccc1)Cc1ccccc1 |
CHEMBL22407 | CC(C)c1cccc(C(C)C)c1OC(=O)N(C)S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL22408 | COC(=O)CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(O)c(OC)c2)N1 |
CHEMBL22498 | CC(Cc1ccccc1)NN |
CHEMBL22434 | Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1 |
CHEMBL22435 | O=C(O)c1cc2cc(Br)ccc2[nH]1 |
CHEMBL22524 | Cn1c2ccccc2c2oc(-c3nn[nH]n3)cc(=O)c21 |
CHEMBL22525 | CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)Nc1nc2ccccc2[nH]1 |
CHEMBL22454 | N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccccc1 |
CHEMBL22546 | O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O |
CHEMBL22547 | N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccc(-c2ccccc2)cc1 |
CHEMBL22548 | Cc1cc(C)n(NC(=NCC(=O)O)Nn2nc(C)cc2C)n1 |
CHEMBL22549 | COc1ccc2c(c1)CCC(C1CCC(=O)C1(C)C)C2 |
CHEMBL3310846 | CC(=O)Nc1ccc(S(=O)(=O)NNc2ccccc2)cc1 |
CHEMBL22389 | O=C(N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1)c1cccnc1 |
CHEMBL22473 | CN(CC(=O)c1ccccc1)Cc1cccc2ccccc12 |
CHEMBL22474 | CN(C/C=C/c1ccccc1)C1CCCc2ccccc21 |
CHEMBL22475 | CCCCCCCCc1cccc(N2CCNCC2)n1 |
CHEMBL644 | CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 |
CHEMBL3310254 | N#Cc1cnc(-c2ncc(CC(=O)O)c(=O)[nH]2)c(O)c1 |
CHEMBL3310255 | O=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4 |
CHEMBL22499 | CC1CCN2C(=O)C(C(=O)O)=CNC2=C1/C=N/c1ccccc1C(=O)O |
CHEMBL22500 | CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL22501 | CCOCCOCCOP(=S)(N1CC1)N1CC1 |
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