chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19607 | COC(=O)[C@H](c1cccc(Cl)c1)C1CCCCN1 |
CHEMBL19608 | NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccc(C3CCCCC3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O |
CHEMBL4434835 | Cc1cc(C)nc(NC(=O)c2cc(Cl)ccc2O)n1 |
CHEMBL4434836 | CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4C(C)(C)[C@@]45C(=O)CC[C@H]5[C@]3(C)CC[C@]12C |
CHEMBL19305 | c1ccc2c3ncnc-3c(NC3CCCC3)[nH]c2c1 |
CHEMBL19510 | NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O |
CHEMBL19527 | Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O |
CHEMBL19528 | CC(C)(C)C(=O)OCn1oc(=O)c2ccccc21 |
CHEMBL19530 | COc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12 |
CHEMBL19617 | CC(C)(CCCOc1ccc(CCCCCCc2ccccc2)cc1)C(=O)O |
CHEMBL18992 | CCOC(=O)CCN1C(=O)CCC1=O |
CHEMBL18993 | COc1cccc(COc2ccc(OCCCC#N)c(C(C)=O)c2)c1 |
CHEMBL19074 | CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 |
CHEMBL19075 | COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL19076 | Cn1c(Br)nc2c1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1 |
CHEMBL19077 | N#Cc1ccc(Nc2c(NC3CC4CCC3C4)c(=O)c2=O)cc1 |
CHEMBL19010 | Ic1ccc(COCCCc2c[nH]cn2)cc1 |
CHEMBL19012 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(S(N)(=O)=O)cc1)C(C)(C)C |
CHEMBL19014 | FC(F)(F)C(F)(F)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL19100 | CSc1cc2n(c1C(=O)c1ccc(Br)cc1)CCC2C(=O)O |
CHEMBL19306 | c1cc(-c2nnn(CCCCc3nnn[nH]3)n2)ccc1OCCCCc1nn[nH]n1 |
CHEMBL19307 | CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)NC(C)=O |
CHEMBL19308 | COc1ccc2[nH]c(C(=O)Nc3ccccc3)cc2c1 |
CHEMBL19309 | CCN(C(=O)N1C[C@@H](C(=O)O)[C@@H](N)[C@@H]1CNC(=O)C(F)(F)F)C(C)C |
CHEMBL19619 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1 |
CHEMBL19620 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cc(Br)cc1C |
CHEMBL19621 | O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](S)Cc1ccccc1 |
CHEMBL19328 | CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl |
CHEMBL19078 | CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCCC#N |
CHEMBL19079 | O=C(NC(=O)c1ccccc1)c1ccccc1 |
CHEMBL19168 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C |
CHEMBL19169 | CC(/N=C(\NC#N)Nc1ccc(C#N)cc1)C(C)(C)C |
CHEMBL4434924 | COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc(C)cc(-c2cn(C)c3ccccc23)n1 |
CHEMBL4434925 | O=C(NNS(=O)(=O)c1ccccc1)c1cc(F)cc(-c2ccco2)c1 |
CHEMBL4434926 | Cc1ccc(COC(=O)Nc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 |
CHEMBL19170 | NCC(O)C1CCCCCCCCCC1 |
CHEMBL19101 | c1ccc(CCCCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL19102 | O=C(O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1 |
CHEMBL19103 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19104 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C(F)(F)F)cc1)C(C)(C)C |
CHEMBL19105 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1Cl |
CHEMBL19400 | O=C(O)Cc1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1 |
CHEMBL19401 | O=C(O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL19402 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccco1 |
CHEMBL19403 | Nc1c(Nc2cccnc2)c(=O)c1=O |
CHEMBL19404 | COc1cc2[nH]c(O)nc2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 |
CHEMBL4434930 | Cc1ccc(S(=O)(=O)c2[nH]c3cc(C)ccc3c2I)cc1 |
CHEMBL4434931 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=... |
CHEMBL4434932 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCN)C(=O)O |
CHEMBL4434933 | CCCNNC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1 |
CHEMBL4434934 | C=CCc1cc(/C=N\C2CCCCC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 |
CHEMBL19329 | N[C@@H](COCc1ccc(I)cc1)Cc1c[nH]cn1 |
CHEMBL19330 | CCCCN(CCCC)CC(O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1 |
CHEMBL19331 | Oc1ccc2c(c1)CCN2 |
CHEMBL1163502 | COC(=O)/C=C1\C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12.Cl |
CHEMBL19426 | O=C(Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1)OCc1cccnc1 |
CHEMBL19427 | CCCCCS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL19171 | CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(C)cc4)nc3c2n1 |
CHEMBL19172 | Brc1ccc(COCCCc2c[nH]cn2)cc1 |
CHEMBL19173 | c1ccc(COCCCc2c[nH]cn2)cc1 |
CHEMBL19259 | O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1 |
CHEMBL19260 | CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(CC)N2 |
CHEMBL19190 | Cc1cnc(C(=O)OCC(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)c[n+]1[O-] |
CHEMBL19191 | Nc1[nH]c2ccccc2c2ncnc1-2 |
CHEMBL19192 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cccc2cnccc12 |
CHEMBL19193 | COc1ccc2c(c1)[C@@H](N1CCN(C(=O)C(C)C)CC1)CC2 |
CHEMBL19194 | CC1(CCCCC(=O)O)c2ccccc2-c2nc(O)c3nc(C(=O)O)cn3c21 |
CHEMBL19405 | CCCC(=O)c1c(O)cc(O)cc1O |
CHEMBL19502 | Cc1cc(Cl)cc(C2NC(=O)NC2=O)c1S(C)(=O)=O |
CHEMBL19503 | CCNC(=O)N1CCN(C2CCCc3ccc(OC)cc32)CC1 |
CHEMBL19504 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccc(Br)o1 |
CHEMBL19506 | Oc1nc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2[nH]1 |
CHEMBL19428 | NCCC1CCCCC1 |
CHEMBL19430 | COc1cccc(C(=O)[O-])c1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1.[Na+] |
CHEMBL19431 | Nc1ccn(C2CSC(CO)(CO)O2)c(=O)n1 |
CHEMBL19432 | COc1ccc(F)c(CN2CCN(C(C)=O)CC2)c1 |
CHEMBL19531 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 |
CHEMBL19532 | CCCCCNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL19262 | O=C(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1 |
CHEMBL19263 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL19264 | NCCc1c[nH]c2cc(O)ccc12 |
CHEMBL19265 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)C(C)(C)C |
CHEMBL18994 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O |
CHEMBL18995 | N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1C=O |
CHEMBL18926 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 |
CHEMBL18927 | O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1 |
CHEMBL18928 | NCCC1COc2ccc(C(N)=O)cc21 |
CHEMBL18930 | CN1CCC(/C(=C/c2ccccc2)c2ccccc2)CC1 |
CHEMBL18931 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1Cl)C(C)(C)C |
CHEMBL19507 | COc1ccc(C(=O)Nc2ccc3ccc4cccnc4c3n2)cc1 |
CHEMBL1163503 | O=C1Nc2ccc(C(=O)N(CCO)CCO)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO |
CHEMBL19609 | Cc1nc2nc(N)nc(N)c2c(-c2ccccc2)c1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL19433 | Cn1c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc2cc(O)ccc21 |
CHEMBL19436 | N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1CO |
CHEMBL19537 | CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL19538 | CCSc1ccc2c(c1)c1c(n2C)CCCC1 |
CHEMBL18996 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1ccc2ncccc2c1 |
CHEMBL18997 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C |
CHEMBL18998 | NCCc1c[nH]cn1.S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1 |
CHEMBL19080 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O |
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