chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15085 | C#CCOCN1C(=O)c2ccccc2NS1(=O)=O |
CHEMBL15086 | CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc(C(=O)OCC)c(C)[n+]3C)CSC12)c1csc(N)n1 |
CHEMBL15087 | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15162 | CCC1=C(c2ccccc2)c2ccc(OCC(O)CO)cc2Oc2ccccc21 |
CHEMBL15668 | CNCCSC1=Cc2ccccc2Sc2ccc(O)cc21 |
CHEMBL15669 | CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(OC)c1 |
CHEMBL15355 | Cc1[nH]cnc1CSCC/N=C(\N)C(=O)O |
CHEMBL15356 | CCN(CC)C(=O)c1cc(-c2ccccc2)c2ccccc2c1 |
CHEMBL15357 | CCOc1c(N2CCCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15379 | CSCCCCCCCCn1ccnc1 |
CHEMBL15381 | CC1(C)C=C(C(=O)NCc2ccncc2)C(C)(C)N1 |
CHEMBL15382 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC2(C)C1 |
CHEMBL15383 | NC(=O)c1ccc2[nH]cc(C3CCNCC3)c2c1 |
CHEMBL15464 | NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL15574 | CC1(C)C=C(C(=O)NCCCNCc2cccc(OCc3ccccc3)c2)C(C)(C)N1 |
CHEMBL15655 | N[C@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O |
CHEMBL15657 | NCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1 |
CHEMBL15658 | CCN(CC)C(=O)COc1c(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cccc1OC |
CHEMBL15163 | CC1(C)C=C(C(=O)NCCCNC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)N1 |
CHEMBL15164 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CCN1 |
CHEMBL15166 | c1cn(CCCCCCCn2ccnc2)cn1 |
CHEMBL15167 | CC1CC/C(=N\Nc2ccc(CC(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15254 | Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1F |
CHEMBL15358 | Oc1nc(-c2ccccc2OCC2CC2)ncc1-c1nn[nH]n1 |
CHEMBL15359 | Cc1cc2c(s1)CCC(CN[C@@H]1CC[C@@H](Oc3ccccc3)[C@H]1O)C2=O |
CHEMBL4543268 | Nc1nc(C(F)(F)F)ns1 |
CHEMBL4543269 | O=[N+]([O-])c1ccc(COc2cccc(Nc3ncnc4cc5c(cc34)OCCOCCO5)c2)cc1 |
CHEMBL4543270 | C=C1[C@]2(C)C(=O)[C@]3(O)[C@@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2OC(C)=O |
CHEMBL4543271 | CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O |
CHEMBL4543272 | CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 |
CHEMBL3310102 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2cccc(Cl)c2Cl)CC1 |
CHEMBL15465 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)c(OC)c21 |
CHEMBL15467 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 |
CHEMBL4543280 | Nc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 |
CHEMBL4543281 | COc1ccc(OC)c(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 |
CHEMBL560 | CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C |
CHEMBL15483 | CCCCC1Nc2ccc(Cc3ccccc3)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15484 | CCCC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15485 | CC(CCC(SCCC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)CC(=O)N(C)C |
CHEMBL3310141 | O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 |
CHEMBL15255 | CCC(C)N1CCCc2c(nc(-c3ccccc3)c3ccccc23)C1=O |
CHEMBL15256 | C=C1C[C@H]([C@@H](O)CCC)OC1=O |
CHEMBL15257 | O=c1c(-c2ccc(Cl)cc2Cl)cncn1C(CN1CCCC1)c1ccccc1 |
CHEMBL15258 | CCCCCCCCCCS(=O)(=O)NC(CCCCCC)COP(=O)(O)OCCO |
CHEMBL15597 | CC1(C)C=C(C(=O)NCCCNC(=O)Cc2ccc(O)cc2)C(C)(C)N1 |
CHEMBL4543290 | C[C@@]1(O)CCN(CCn2cc(Cl)cn2)C[C@@H]1O |
CHEMBL4543291 | COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc(F)cnc4OC)ccc3s1)CCNC2 |
CHEMBL4543292 | C#CCOc1ccccc1/C=C(\C#N)c1nc(N)nc(Nc2ccccc2)n1 |
CHEMBL4543293 | C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)C)c1 |
CHEMBL4543294 | O=C1COc2ccc(-c3csc(Nc4ccccc4C(F)(F)F)n3)cc2N1 |
CHEMBL4543296 | CCOP(=O)(CC)N1CCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1 |
CHEMBL4543297 | CN1CCCC(N2C(=O)c3ccccc3C2=O)C1=O |
CHEMBL3310239 | Cc1nc(NC(=O)c2cccc3ccccc23)c(C)c(C)c1O |
CHEMBL15444 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1ccccc1 |
CHEMBL15445 | CCCCCCCCCCS(=O)(=O)NC(CCCCCC)COP(=O)(O)OCCCC |
CHEMBL15521 | COc1c(N2CC(C)NC(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15543 | N[C@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)O |
CHEMBL15544 | Cc1ccncc1 |
CHEMBL15545 | C/N=C(\NC#N)NCCSCn1nc(-c2ccc(C)cc2)ccc1=O |
CHEMBL15546 | COc1cc(N)c(Cl)cc1C(=O)NC1CCCN2CCCCC2C1 |
CHEMBL15634 | Oc1ccc2c(O)cc(-c3ccccc3)nc2c1 |
CHEMBL15635 | O=C(NN1CCCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
CHEMBL15486 | CCOc1ccc(-c2n[n+]3c4ccc(C)cc4ccc3c3ccc4ccccc4c23)cc1 |
CHEMBL15566 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC |
CHEMBL15567 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)C |
CHEMBL15571 | c1nc[nH]n1 |
CHEMBL15572 | CC(C)N(C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21)c1ccccc1 |
CHEMBL15573 | CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 |
CHEMBL3310142 | O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 |
CHEMBL15598 | CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 |
CHEMBL15600 | CCCC1=C(C(=O)OCc2ccc(C(=O)N(C)CCN3CCCCC3)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL15340 | CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 |
CHEMBL15523 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)c(F)c21 |
CHEMBL15524 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 |
CHEMBL15610 | CC1(C)C=C(C(=O)NCCCNCc2ccc(OCc3ccccc3)cc2)C(C)(C)N1 |
CHEMBL15611 | CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1 |
CHEMBL15636 | CCCCCCCC/C=C\CCCCCCCC(=O)NC1CC1 |
CHEMBL15637 | Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21 |
CHEMBL15638 | C/C=C(\c1ccccc1OCC(O)CNC(C)(C)C)n1ccnc1 |
CHEMBL15384 | CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 |
CHEMBL15398 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)C(C)C |
CHEMBL15399 | O=C(NN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
CHEMBL15401 | CCCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)c2cc(C(C)(C)OC)ccc2N1C |
CHEMBL15402 | CCN(Cc1ccccc1)Cc1ccccc1C(=O)N(CC)CC |
CHEMBL3310176 | Oc1ccc(-c2cc(-c3ccccc3)on2)cc1 |
CHEMBL15341 | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCN1 |
CHEMBL15342 | Cc1nn(-c2ccccc2)c2nc3c(c(N)c12)CCCC3 |
CHEMBL15343 | O=C1c2ccccc2NS(=O)(=O)N1Cc1ccccc1 |
CHEMBL15344 | CCC(CSC(CCc1ccccc1S(C)(=O)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL3310299 | Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccco1 |
CHEMBL15612 | CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C |
CHEMBL15613 | CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 |
CHEMBL15614 | C=CCc1ccc(OCC(=O)NCC(C)(C)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15361 | O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O |
CHEMBL15362 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 |
CHEMBL15386 | C=C(c1c(C)c(C)cc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15387 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 |
CHEMBL15388 | CC(=O)Nc1ccc(CNCCCNC(=O)C2=CC(C)(C)NC2(C)C)cc1 |
CHEMBL15468 | CC1(C)C=C(C(=O)NCCCNC(=O)c2ccccc2C(=O)O)C(C)(C)N1 |
CHEMBL15469 | CC1CC/C(=N\Nc2ccc(Br)cc2)c2ncc(C(=O)O)c(=O)n21 |
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