chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15142 | NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL15226 | CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CC3CC1CN3)c1cc(Cl)ccc1-2 |
CHEMBL4543325 | CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O |
CHEMBL4543326 | O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(CC(F)(F)F)CC1 |
CHEMBL4543327 | CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(N)cc4[nH]3)o2)C1=O |
CHEMBL14898 | CC/C1=C(\c2ccccc2)c2ccc(OCC(O)CO)cc2CCc2ccccc21 |
CHEMBL14628 | COc1ccc(-c2cc(O)c3ccc(F)cc3n2)cc1 |
CHEMBL14629 | CCOP(=O)(O)CC(OCn1cc(C)c(=O)[nH]c1=O)C(C)O |
CHEMBL14630 | COc1cc(OC)c(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc1Cl |
CHEMBL14631 | CC(C)C(NC(=O)Cn1ccc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL539453 | Cc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1 |
CHEMBL15177 | CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 |
CHEMBL15179 | CN(Cc1ccccc1)C(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15180 | CC1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CCN1 |
CHEMBL15182 | O=c1cc(-c2cccc(O)c2)oc(O)c1SCc1ccccc1 |
CHEMBL4543338 | CC(C)(C)OC(=O)N1CCC(n2ccc(N)n2)C1 |
CHEMBL4543339 | COCCSCC(=O)Nc1cnn(C)c1 |
CHEMBL4543340 | Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1Cc1ccccn1 |
CHEMBL4543341 | Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(OCCO)c1 |
CHEMBL4543342 | CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1 |
CHEMBL4543343 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]35C(=O)O[C@H](C)[C@H]3CC[C@]45O)C2)O[C@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 |
CHEMBL4543344 | COc1cc(OC)cc(-c2cnc3cnc(-c4ccc(CO)cc4)cn23)c1 |
CHEMBL15202 | COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 |
CHEMBL15204 | COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)cc1 |
CHEMBL15205 | Oc1nc(-c2ccccc2)ncc1-c1nn[nH]n1 |
CHEMBL15206 | C=C(c1ccccc1OCC(O)CNC(C)(C)C)n1cccn1 |
CHEMBL15209 | C=C(C)CC(OC)C(O)C(=O)N[C@H](OC)C1CC(=O)C(C)(C)[C@@H](CC(O)C(C)C2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 |
CHEMBL15287 | CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CCNC(C)C3)c(F)c21 |
CHEMBL15372 | CCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15373 | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)C1 |
CHEMBL15374 | COc1ccc(N(C(=O)CN2C(=O)C(CC(=O)Nc3ccccc3)N=C(c3ccccc3)c3ccccc32)C(C)C)cc1 |
CHEMBL15375 | CC1CC/C(=N\Nc2ccc(C(=O)O)cc2)c2nccc(=O)n21 |
CHEMBL15376 | CCN(CC)c1ccc(N2CCN(CC(=O)[C@H]3[C@H](C)CC4C5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)nc1N(CC)CC.O=C(O)/C=C/C(=O)O |
CHEMBL15377 | C=C(c1c(C)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15459 | CC1(C)C=C(C(=O)NCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1 |
CHEMBL15393 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)cc21 |
CHEMBL4543345 | Cc1cnc(NC(=O)CCCNC(=O)C(C)(C)C)s1 |
CHEMBL15395 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC)CCC |
CHEMBL15396 | NC(Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O |
CHEMBL15478 | Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL15159 | CCCCCCCCCCCC(=O)NC(CCCCCC)COP(=O)(CCCC)OC |
CHEMBL15160 | CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1Br |
CHEMBL15161 | CCC[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O |
CHEMBL557 | N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O |
CHEMBL3310237 | Cc1nc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c(C)c1O |
CHEMBL15353 | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 |
CHEMBL15354 | COc1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 |
CHEMBL15437 | CC(=O)OCCOCN1c2ccccc2C(=O)NS1(=O)=O |
CHEMBL15438 | CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1 |
CHEMBL15460 | CCCCCCCCCCS(=O)(=O)NC(CCCCCC)COP(=O)(O)OCCOCc1ccccc1 |
CHEMBL15461 | CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCN1 |
CHEMBL15462 | O=C1COc2ccc(C(CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 |
CHEMBL3310136 | O=C(CCc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1 |
CHEMBL4543205 | O=c1ccc(Br)cn1CCO |
CHEMBL15480 | CCOc1c(N2CCC(C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15481 | O=C([O-])CCSC(CCc1ccccc1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+] |
CHEMBL15482 | CC1(C)C=C(C(=O)NCC(O)CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)C(C)(C)N1 |
CHEMBL15559 | CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)ccc2c1OC(C(=O)[O-])CC2.[Na+] |
CHEMBL15251 | CCC/N=C(\NC#N)NCCSCCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15252 | SCCCCCCCCn1ccnc1 |
CHEMBL15253 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1CC(F)(F)F |
CHEMBL14989 | C=C(c1c(C)ccc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1 |
CHEMBL15516 | C=C(c1c(C)ccc(C)c1OCC(O)CNC(C)(C)C)n1ccnc1 |
CHEMBL15517 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)c(Cl)c1 |
CHEMBL3310101 | Cc1ccc(N2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c(C)c1 |
CHEMBL15535 | C=C(c1ccccc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15536 | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC(C)N1 |
CHEMBL15537 | COCOC |
CHEMBL15538 | CN1Cc2sc([N+](=O)[O-])cc2C(c2ccc(Br)cc2)C1 |
CHEMBL15539 | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccncc1)c1cc2ccccc2[nH]1 |
CHEMBL15540 | C=C(c1ccccc1OCC(O)CNC(C)C)n1ccnc1C |
CHEMBL15541 | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 |
CHEMBL15560 | OC(CCCN1CCN(c2nccc3sccc23)CC1)c1ccc(F)cc1 |
CHEMBL15562 | c1cncnc1 |
CHEMBL15563 | CC1(C)C=C(C(=O)NCCCNCc2cccc(Oc3ccccc3)c2)C(C)(C)N1 |
CHEMBL15564 | CCCN(CCC)CCc1ccc(O)c(O)c1 |
CHEMBL15565 | C=C(c1ccccc1OCC(O)CNC(C)(C)C)n1ccnc1C |
CHEMBL15649 | CC1(C)C=C(C(=O)NCCCN2C(=O)c3ccccc3C2=O)C(C)(C)N1 |
CHEMBL14990 | CCOc1c(N2CCC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL14991 | CCN1CCCC1CNC(=O)c1cc(N(C)S(=O)(=O)N(C)C)ccc1OC |
CHEMBL14992 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)N(C)C)c(Cl)cc1OC |
CHEMBL14993 | CCCCOc1ccccc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15082 | CC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)C(C)C)c3ccccc32)nc2ccccc21 |
CHEMBL15518 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)c(F)c21 |
CHEMBL15519 | CCCCC1Nc2ccc(CC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15665 | CC1(C)C=C(C(=O)NCCCNCc2ccccn2)C(C)(C)N1 |
CHEMBL15667 | CC(=O)OCCOCN1C(=O)c2ccccc2NS1(=O)=O |
CHEMBL15627 | CCCC1=C(C(=O)OCC)C(c2cccc(Cl)c2)NC(=O)N1 |
CHEMBL15628 | CC1(C)C=C(C(=O)NCCNCc2ccccc2O)C(C)(C)N1 |
CHEMBL15629 | COc1ccc(C2CC([C@H]3NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC3=O)N=C(N)N2)cc1OC |
CHEMBL15630 | CCC(C)N1CC=Cc2c(nc(-c3ccccc3)c3ccccc23)C1=O |
CHEMBL15632 | C=CC[C@H](NC(=O)[C@@H]1CCc2c(Cl)nc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1 |
CHEMBL15633 | CN1Cc2sc(C(C)(C)C)cc2C(c2ccc(Br)cc2)C1 |
CHEMBL15378 | CCCOc1ccc([N+](=O)[O-])cc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15650 | NCC(Cl)CON |
CHEMBL15651 | C/C=C/c1ccc(OCC(=O)NCC(O)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15652 | CCOC(=O)c1c(N(CC)Cc2ccccc2)nc2ccccc2c1-c1ccccc1 |
CHEMBL15653 | Cc1cc2nc3ccc(O)cc3nc2cc1N |
CHEMBL15654 | Cc1cc2c(s1)CN(C)CC2(C)c1ccc(Br)cc1 |
CHEMBL15397 | CC1(C)C=C(C(=O)NCCCNCc2ccccc2O)C(C)(C)N1 |
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