chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4553567 | CC(=O)c1ccc(C(=O)N(C)CC2CCCOC2)cc1 |
CHEMBL4553568 | O=C(/C=C/c1ccc(O)cc1)Nc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2s1 |
CHEMBL4553569 | COc1cc2c(c3c1C(=O)C[C@@H](c1ccc(O)cc1)O3)C=CC(C)(CCC=C(C)C)O2 |
CHEMBL8731 | C=C1CC(CCCCCCCCCCC)OC1=O |
CHEMBL8732 | CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O |
CHEMBL8733 | C=CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 |
CHEMBL8734 | C[C@@]1(N2C(=O)c3ccccc3C2=O)CCC(=O)NC1=O |
CHEMBL8390 | CC1Cc2ccccc2C(N)=N1 |
CHEMBL8391 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8392 | CC1(C)CC[C@]2(C(=O)n3cccn3)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 |
CHEMBL8393 | Nc1nc2c(s1)CN=C(c1ccccc1)c1cc(Cl)ccc1-2 |
CHEMBL8394 | C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL8482 | COc1cc2cc(N3CCCCC3)nc(N)c2cc1OC |
CHEMBL8483 | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8416 | CC(C)(CCCOc1ccc(C(=O)c2ccccc2)c(OCCCC(C)(C)C(=O)O)c1)C(=O)O |
CHEMBL8502 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)Nc3ccccc3)C2SC1 |
CHEMBL8503 | O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2c[nH]ccc-2n1 |
CHEMBL8504 | CC(C)(C)c1cc(/C=C/c2ccccc2C(=O)O)cc(C(C)(C)C)c1O |
CHEMBL8436 | C=C1CC2(CC3CC4(CC(=C)C(=O)O4)CC3C2)OC1=O |
CHEMBL8437 | O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1 |
CHEMBL1163219 | COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl |
CHEMBL8523 | CCN(CC)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3 |
CHEMBL8735 | O=C(NCCCCn1ccnc1)c1cc2ccccc2[nH]1 |
CHEMBL8456 | CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1 |
CHEMBL8457 | Oc1ncncc1Oc1ccc(F)cc1 |
CHEMBL1163224 | CC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O |
CHEMBL8485 | CC(NCCCc1ccccc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL8571 | CC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+] |
CHEMBL8572 | Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C |
CHEMBL8505 | CC(C)(C)c1cc(/C=C/c2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O |
CHEMBL8595 | CC(C)c1cc(/C=C/c2cccs2)cc(C(C)C)c1O |
CHEMBL50 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 |
CHEMBL8598 | N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1 |
CHEMBL8524 | COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(Cl)c2)CC1 |
CHEMBL8527 | C=C1CC(C(C)C)(C(C)C)OC1=O |
CHEMBL8528 | CCCCN(CCCC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23 |
CHEMBL8529 | CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2cccc3ccccc32)CSC1.[Br-] |
CHEMBL8618 | COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 |
CHEMBL8619 | CC(=O)N(CC(=O)O)c1ccccc1C |
CHEMBL1163230 | Clc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1 |
CHEMBL4553642 | c1ccc(-c2cc3c(Nc4ccccn4)nccc3[nH]2)cc1 |
CHEMBL4553643 | Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCC2 |
CHEMBL8548 | CN(C)c1nc2sc3c(c2c(=O)o1)CCCC3 |
CHEMBL8549 | CCCCCC(=O)c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL8550 | CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C(=O)C1CC1)OCO3 |
CHEMBL1163231 | CCOc1ccccc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 |
CHEMBL8551 | Nc1cccc(C(=O)NCC(=O)O)c1 |
CHEMBL8574 | CC(NC(=O)Cc1ccc(Cl)cc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL8575 | CCCCCC(O)c1cccc(OCc2cccc(C(=O)OC)c2)c1 |
CHEMBL8660 | O=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 |
CHEMBL8600 | COc1cc(CC(C)N)c(OC)cc1C |
CHEMBL8692 | CCCCCC(O)c1cccc(Oc2ccc3ccccc3n2)c1 |
CHEMBL8693 | O=C(O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3C2C1 |
CHEMBL8695 | C=C=CCN(C)Cc1ccccc1 |
CHEMBL8696 | NC1(C(=O)O)CCc2ccc(N(CCO)CCO)cc2C1 |
CHEMBL8620 | CN1CC=C(c2c(O)cc(O)c3c(=O)oc(-c4ccccc4Cl)cc23)CC1 |
CHEMBL8621 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8622 | CCCCCC(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1 |
CHEMBL55 | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 |
CHEMBL8713 | N=C(N)c1ccc(CCCCCCCc2ccc(C(=N)N)cc2)cc1 |
CHEMBL8639 | C=CCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL8641 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8642 | COc1ccc(OC)c(CC(C)N)c1 |
CHEMBL8643 | Cc1ccc(-c2cc(OCCCC(C)(C)C(=O)O)ccc2OCCCC(C)(C)C(=O)O)cc1 |
CHEMBL1163242 | COc1cc(OC)c(OC)cc1/C=C\C=O |
CHEMBL8644 | COc1ccccc1N1CCN(CCCC2=CCCc3ccccc32)CC1 |
CHEMBL538338 | CCCCCCCCCCNC1CCc2cccc(OC)c2C1.Cl |
CHEMBL8662 | O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1 |
CHEMBL8663 | C#CCN(C)C(C)Cc1ccccc1 |
CHEMBL8664 | COc1ccc2[nH]c(C(=O)NCCCn3ccnc3)cc2c1 |
CHEMBL8665 | CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |
CHEMBL8666 | CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C |
CHEMBL9046 | O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)C(=O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1 |
CHEMBL8697 | CCOC(=O)c1csc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1 |
CHEMBL8417 | CCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
CHEMBL8418 | NCCCCNC(=O)[C@H](CCCCNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1 |
CHEMBL8714 | CCCCC(O)c1cccc(OCc2ccccc2C(=O)OC)c1 |
CHEMBL8715 | C=C1[C@H]2Oc3cc(C(C)(C)CCCCCC)cc(O)c3[C@H]2[C@H]2C[C@@H]1C2(C)C |
CHEMBL8438 | C=C1CC2(CCCCCCCCC2)OC1=O |
CHEMBL8439 | C=C1CC2(CCCCCC2)OC1=O |
CHEMBL8440 | CCCCCC(C)(O)c1cccc(OCc2ccccn2)c1 |
CHEMBL3309351 | C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCCCCCN1CCOCC1 |
CHEMBL8736 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(C)C2CCCCC2)cc1 |
CHEMBL8737 | CC(C)(C)C(=O)c1ccc2n1CCC2C(=O)O |
CHEMBL8738 | CCCCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8739 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O |
CHEMBL8740 | Cn1cc(-c2nc(C(N)=O)cs2)c2c1C(=O)C=C(N)C2=O |
CHEMBL3085805 | CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL9047 | O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(-c2ccccc2)c1)c1ccccc1 |
CHEMBL9048 | O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](O)CN1Cc1ccc2ccccc2c1 |
CHEMBL9049 | O=C(CCN1CCCC2CCCCC21)c1ccc(O)c(O)c1[N+](=O)[O-] |
CHEMBL8766 | COC(=O)CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8420 | CC(=O)OCC(C)(C)CCCOc1ccc(OCCCC(C)(C)COC(C)=O)c(-c2ccccc2)c1 |
CHEMBL8506 | O=C1[C@@H](NS(=O)(=O)c2cc3c(Cl)nccc3s2)CCN1Cc1cc2cc[nH]cc-2n1 |
CHEMBL8507 | COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 |
CHEMBL8508 | CCCCCC(=O)c1cccc(OCc2ccccc2)c1 |
CHEMBL8510 | CN(C)CC#CCN1OCCC1=O |
CHEMBL8441 | COc1ccc(C(=O)NCC(=O)O)cc1 |
CHEMBL8442 | CCCCCC(O)c1cccc(/C=C/c2ccccc2)c1 |
CHEMBL8443 | COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5.[Cl-] |
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