chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL18632 | COc1ccc(Cc2oc3cccc(O)c3c2C)cc1 |
CHEMBL18633 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C(C)=O)cc1 |
CHEMBL18634 | CCCCCCC(C)(C#N)O[Si](C)(C)C |
CHEMBL18561 | CCCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 |
CHEMBL18562 | N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O |
CHEMBL18563 | Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](C(=O)O)C(C)C)CCCC3)cc2)c1 |
CHEMBL18564 | c1cc(OCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1 |
CHEMBL19223 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCCN)c4cc3c2c1 |
CHEMBL19224 | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC |
CHEMBL18947 | CCCCCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12 |
CHEMBL18948 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CC3)OC[C@H]12)c1ccc(O)cc1 |
CHEMBL3310432 | COc1cc(OCc2ccccc2)c(Br)cc1/C=C1\SC(=O)NC1=O |
CHEMBL19152 | CCOC(=O)C(Cc1cc2ccc(C(=N)N)cc2o1)c1ccc(O[C@H]2CCNC2)cc1 |
CHEMBL19235 | S=C1c2[nH]cnc2N(Cc2ccc(Cl)cc2)C2=NCCN12 |
CHEMBL19236 | COc1nc(C)nc(Cl)c1NC1=NCCN1 |
CHEMBL19237 | CNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2 |
CHEMBL19238 | Cc1nc2c(n1C)C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1 |
CHEMBL19239 | C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
CHEMBL19240 | Cc1c(C)c2ccc(O)cc2oc1=O |
CHEMBL18635 | O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1 |
CHEMBL18636 | COc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18720 | CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N |
CHEMBL18721 | CSc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)cc2)cc1 |
CHEMBL18723 | CS(=O)(=O)c1nc(-c2cccc(F)c2)c(-c2ccccc2)[nH]1 |
CHEMBL18652 | COc1ccc(-c2nc(C(=O)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18653 | Cn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(O)ccc21 |
CHEMBL18654 | C[Si](C)(C)OC(C#N)C1CCC1 |
CHEMBL18655 | CCCS(=O)(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 |
CHEMBL18656 | CS(=O)(=O)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1 |
CHEMBL18949 | CCCC(CC)Oc1c(OC)cc(NC(C)CCCN)c2ncc(C)cc12 |
CHEMBL18950 | COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl |
CHEMBL18951 | Cc1cc(/N=c2\c(O)c(O)\c2=N/[C@H](C)C(C)(C)C)ccc1C#N |
CHEMBL19035 | C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2cn(C)c3c(CC=C(C)C)cccc23)C(=O)C1=O |
CHEMBL3310433 | COc1cc(OC)c(/C=C2\SC(=O)N(C)C2=O)cc1Br |
CHEMBL19241 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1 |
CHEMBL18972 | OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1 |
CHEMBL18973 | CC(C)(C(=O)O)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL18974 | COc1cc2nc(-c3ccc4ccccc4c3)nc(O)c2cc1OC |
CHEMBL18975 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCOc1ccccc1 |
CHEMBL18724 | CC(C)CN1C2=NC(C)CN2C(=O)c2[nH]cnc21 |
CHEMBL18725 | CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(C)=O |
CHEMBL18809 | CCCCN(C(=O)c1cc2cc(O)ccc2n1C)c1ccccc1 |
CHEMBL18810 | CCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1 |
CHEMBL18811 | NC1(c2cc3ccccc3s2)CCCCCC1 |
CHEMBL18657 | Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccccc2)c2ncn(C)c2n1 |
CHEMBL18742 | CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cccc2C(=O)NO)cc1 |
CHEMBL18744 | CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL18745 | CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O |
CHEMBL18746 | FC(F)(F)CCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 |
CHEMBL19036 | O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1 |
CHEMBL1163501 | CC(C)=CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
CHEMBL19039 | CN1C2CCCC1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2 |
CHEMBL33593 | Br.Br.CCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1 |
CHEMBL19129 | CSc1cc2n(c1C(=O)c1ccc(F)cc1)CCC2C(=O)O |
CHEMBL4434737 | Cn1c(/C=C/C=C/c2ccccn2)nc2ccccc21 |
CHEMBL4434738 | COc1cc(/C=C/C(=O)OCN2C(=O)SC(Cc3ccc(OCCN(C)c4ccccn4)cc3)C2=O)ccc1OCCCCCO[N+](=O)[O-] |
CHEMBL4434739 | CNCC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1 |
CHEMBL4434740 | O=S(=O)(Cc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1)c1ccc(-n2cc(-c3cccc(F)c3)nn2)cc1 |
CHEMBL4434741 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)... |
CHEMBL4434742 | CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl |
CHEMBL3310435 | COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(C)C1=O |
CHEMBL19246 | COc1cccc(-c2n[nH]c(-c3cc(OC)ccc3C)n2)c1 |
CHEMBL18977 | CC(=O)c1cc(OCc2ccccc2)ccc1OCCCC#N |
CHEMBL18978 | Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O |
CHEMBL18979 | O=C(O)c1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1 |
CHEMBL18980 | C[C@@H]1NCC[C@H]1c1c[nH]cn1 |
CHEMBL18981 | COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 |
CHEMBL18812 | CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccc(C(C)=O)o1 |
CHEMBL18813 | CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCC#N |
CHEMBL18814 | CC(C)CN(CC(C)C)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL4434765 | CC(=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(N)=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)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O |
CHEMBL4434766 | C=CCc1cc(/C=C/C(=O)c2ccc(OCCCCC(=O)O)cc2)c(OC)cc1O |
CHEMBL4434767 | CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O |
CHEMBL4434768 | O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)C(=O)c2ccccc21 |
CHEMBL4434769 | CCCCc1nc(C)c(Cc2nc(C)n[nH]2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
CHEMBL18905 | OC(c1ccccc1)C1CCN(CCCCc2ccccc2)CC1 |
CHEMBL18747 | COc1ccc(F)c(CN2CCN(C(=O)C3CC3)CC2)c1 |
CHEMBL18831 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 |
CHEMBL18832 | Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1 |
CHEMBL18833 | c1cc(COc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18834 | FC(F)C(F)(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL19130 | CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 |
CHEMBL19131 | Cn1c(N)nc2c1C(=O)N1CCN=C1N2Cc1ccc(Cl)cc1 |
CHEMBL19133 | N#Cc1ccc(Nc2c(NC(c3ccccc3)C(F)(F)F)c(=O)c2=O)cc1 |
CHEMBL19134 | CC(C)CC(c1cccc(O)c1)C(CC(C)C)c1cccc(O)c1 |
CHEMBL3310706 | COC(=O)C(CC1=C(c2ccc(Cl)cc2)CC(C)(C)ON1C(C)=O)C(=O)OC |
CHEMBL19061 | COc1ccc(F)c(CN2CCN(C(=O)C(C)C)CC2)c1 |
CHEMBL19153 | Clc1nc(/C=C/c2ccccc2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19154 | c1ccc2nc(COc3ccc(-c4nnn(CCCCc5nnn[nH]5)n4)cc3)ccc2c1 |
CHEMBL19155 | O=CC12CC3CC(CC(C3)C1)C2 |
CHEMBL19156 | COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(NC(C)=O)cc1 |
CHEMBL18908 | CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl |
CHEMBL18909 | CCC(CC)C(O)CN |
CHEMBL18910 | CC(C)N(CCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL18637 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/C=C\CC(=O)OC |
CHEMBL18638 | CC(C)CC(O)CN |
CHEMBL18639 | CC(C)C(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 |
CHEMBL18835 | COc1ccc(-c2nc([S+]([O-])C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1 |
CHEMBL18565 | COc1ccc(-c2nc(/C=C/C(=O)O)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18566 | C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O |
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