chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL30589 | O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)c1cc([N+](=O)[O-])ccc1O |
CHEMBL30590 | CCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(C)(=O)=O |
CHEMBL30591 | O=C(NCCNCC(O)COc1cccc2c1OCCO2)c1ccc([N+](=O)[O-])cc1 |
CHEMBL30678 | CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1 |
CHEMBL30597 | COc1cc2ncc(C#N)c(Nc3ccc(SC)cc3)c2cc1OC |
CHEMBL30598 | C/C(=N\OCCC(=O)O)C1CCCCC1 |
CHEMBL30682 | CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].N=C(NCCCc1c[nH]cn1)NCCCc1c[nH]cn1 |
CHEMBL30683 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5c(c3)OCCC5=O)[C@H]3COC(=O)[C@@]32F)OCO4)cc(OC)c1O |
CHEMBL30600 | CC(=O)c1ccc(C(=O)NCCNCC(O)COc2cccc3c2OCCO3)cc1 |
CHEMBL30601 | CCOC(=O)c1ccc(NCCC2CCCC2)cc1 |
CHEMBL30603 | CC1(C)N=C(N)N=C(N)N1c1cccc(S(=O)(=O)F)c1 |
CHEMBL30604 | CCOC(=O)c1ccc(OCCCn2ccnc2)cc1 |
CHEMBL30605 | C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O |
CHEMBL30688 | CN1C(=O)SC(S(=O)(=O)c2cccc3c(Br)cccc23)C1=O |
CHEMBL30518 | C[Si](C)(C)CCCCCCCCCCCNc1ccc(C(=O)[O-])cc1.[Na+] |
CHEMBL30519 | C[Si](C)(C)CCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1 |
CHEMBL30520 | CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C#N)cc1 |
CHEMBL30521 | C=C(CC[C@]12O[C@H](C(C)=O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 |
CHEMBL774 | COc1cc(C(O)CN)ccc1O |
CHEMBL30425 | CCOC(=O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1 |
CHEMBL30428 | CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC |
CHEMBL30429 | OCC1CC(n2nnc3c(O)ncnc32)C(O)C1O |
CHEMBL30430 | CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21 |
CHEMBL30345 | O=C(O)c1ccc(NCc2ccc(Cl)c(Cl)c2)cn1 |
CHEMBL30346 | N#Cc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1 |
CHEMBL30347 | NS(=O)(=O)c1cccc(OC(=O)CNC(=O)c2ccccc2)c1 |
CHEMBL30431 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cnc(N)s1 |
CHEMBL30432 | CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1 |
CHEMBL30349 | N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(Cl)c1 |
CHEMBL30350 | COC(=O)c1ccc(NCc2ccc(F)cc2)cn1 |
CHEMBL30351 | CCOC(=O)c1ccc(N(CCCCCCCCCCCBr)C(=O)OCc2ccccc2)cc1 |
CHEMBL30352 | C=CCC1=CC2(OC)C(=CC1=O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C |
CHEMBL4436408 | CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1 |
CHEMBL4436409 | Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccco2)cc1 |
CHEMBL4436410 | CC[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45c6cc(F)ccc6N[C@@H]4N4C(=O)[C@]6(CC)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O |
CHEMBL4436411 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)NC1=O |
CHEMBL4436412 | O=C(O)c1cccc(CSc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)n2)c1 |
CHEMBL3309738 | Cc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1 |
CHEMBL30167 | CN(C)C1(C)CCc2ccccc2C1=O |
CHEMBL30168 | NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1 |
CHEMBL30263 | COc1ccc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3O)cc2Cl)cc1 |
CHEMBL30265 | CCCCCCCCCCCCCCCCCCOCC(CCC(O)CO)NC(C)=O |
CHEMBL30267 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncc(-c4ccccc4)s3)[C@H](C)[C@H]12.[Na+] |
CHEMBL3309937 | CN(C)c1ccc(C#Cc2c(F)cccc2F)cc1 |
CHEMBL3309938 | CN(C)c1ccc(C#Cc2c(F)cccc2Cl)cc1 |
CHEMBL30071 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)O |
CHEMBL30170 | CN(C)c1ccc(Oc2ccc(Cl)cc2Cl)c(CC(=O)O)c1 |
CHEMBL30171 | COCC(O)Cn1c(C(F)(F)F)nc2ccccc21 |
CHEMBL30172 | CCc1ccc(Oc2ccc(C)cc2Cl)c(CC(=O)O)c1 |
CHEMBL30075 | Cc1noc(NS(=O)(=O)c2ccc3cc(N)ccc3c2)c1C |
CHEMBL30077 | CC(=O)Nc1cccc2cc(S(=O)(=O)Nc3onc(C)c3C)ccc12 |
CHEMBL30175 | O=C(O)Cc1cc(Cl)ccc1Oc1cc(Cl)ccc1Cl |
CHEMBL30081 | OC(c1ccc(F)cc1)(c1cncnc1)C1CC1 |
CHEMBL30082 | CCCCCCCCCCCCCCO[C@@H]1CC(=O)O[C@H]1CO |
CHEMBL30083 | COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(C)(=O)=O)C(=O)O)cc1 |
CHEMBL30182 | CCOC(=O)c1ccc(NC(=O)CCCCCCCCCCBr)cc1 |
CHEMBL30084 | CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl |
CHEMBL30085 | O=C(O)CN(CCSc1ccc2ccccc2c1)CC(=O)O |
CHEMBL30089 | Clc1ccc(C2(Cn3ccnc3)OCC(CCc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1 |
CHEMBL30090 | Cc1ccc(Oc2cc(C(F)(F)F)ccc2Cl)c(CC(=O)O)c1 |
CHEMBL29995 | Cc1cc(Cl)ccc1Oc1ccccc1CC(=O)O |
CHEMBL30091 | NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCCC2)cc1 |
CHEMBL30092 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cccn2)c1C |
CHEMBL30094 | CCCc1cccc(CCC)c1O |
CHEMBL30095 | O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21 |
CHEMBL30096 | O=C1CCCCC/C1=C\c1cccc(Br)c1 |
CHEMBL30001 | COc1cc2nc(O)nc(Cc3ccccc3)c2cc1OC |
CHEMBL30098 | O=C1/C(=C/c2ccc(F)cc2)Cc2ccccc21 |
CHEMBL30099 | CCN(CC)CCn1nc2c3c(c(CNC)ccc31)Sc1ccccc1-2 |
CHEMBL30100 | CC(C)NC(C)C(O)COc1cccc2c1OCCO2.O=CO |
CHEMBL29340 | NC(Cc1ccccc1CCP(=O)(O)O)C(=O)O |
CHEMBL29341 | CCOC(=O)CCc1c(O)nc(C)c2cc(OC)c(OC)cc12 |
CHEMBL29342 | COCCCCCN1C(=O)N(CCCCCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 |
CHEMBL29345 | CCC(C)c1ccc2c(c1)-c1nc(C(=O)O)cc(O)c1CS2.NCCO |
CHEMBL29249 | COc1ccc2c(c1)c(OC)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1 |
CHEMBL29250 | CSc1sc(C(=N)N)cc1-c1csc(-c2ccccc2)n1 |
CHEMBL1163545 | C[C@@]12CC[C@H](O)[C@@H]3COC(=C31)C(=O)c1cc3ccccc3cc12 |
CHEMBL29346 | Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CCc2ccccc2)c1C |
CHEMBL30680 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCN(C)C)C3)[C@H](C)[C@H]12 |
CHEMBL30681 | CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL30770 | CCCCCCCCCCCCCCCCNc1ccc(C#N)cc1 |
CHEMBL30771 | CCCNC1CCc2c(OC)ccc(OC)c2C1 |
CHEMBL30685 | CCn1c(=O)/c(=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1sc2c3ccccc3ccc2[n+]1CC.[Cl-] |
CHEMBL30776 | COc1ccc([C@H]2OC3=CC(=O)C=CC3(OC)[C@@H]2C)cc1OC |
CHEMBL30777 | COc1ccc(CC(C)N)c(OC)c1OC |
CHEMBL4436542 | CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccnc4N(C)C)c(=O)n1c23 |
CHEMBL4436543 | COc1ccc(-c2nn[se]c2-n2nnc(-c3ccc(C)cc3)n2)cc1 |
CHEMBL4436544 | COc1ccccc1N1CCN(CCc2nnnn2C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 |
CHEMBL4436545 | CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1 |
CHEMBL4436546 | O=C1/C(=C/c2ccccc2)C(N2CCOCC2)c2ccccc21 |
CHEMBL4436547 | Cl.Cl.O=C(O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1 |
CHEMBL30689 | CN1C(=O)SC(C)(S(=O)(=O)c2cccc3c(Br)cccc23)C1=O |
CHEMBL30692 | CC[C@H]1NC(=O)O[C@]12CCN1CCc3cc(OC)c(OC)cc3[C@@H]1C2 |
CHEMBL30784 | CN(Cc1ccccc1)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 |
CHEMBL30607 | COc1cc2nc(O)nc(C(C)C)c2cc1OC |
CHEMBL30608 | CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC(=O)c2ccccc2)cc1 |
CHEMBL30609 | NNC(=O)c1ccc(NCc2ccc(F)cc2)cn1 |
CHEMBL30610 | COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(OC)c1OC.O=C(O)C(=O)O |
CHEMBL3309567 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1 |
CHEMBL30522 | CC(=O)Oc1ccc(/C=C/C(=O)OCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O |
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