chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL20061 | O=S(=O)(NCCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)c1ccccc1 |
CHEMBL20062 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cccc1Cl |
CHEMBL21449 | CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCCC3)nc21 |
CHEMBL20147 | COc1ccc(CCC(=O)OCCCc2c[nH]cn2)cc1I |
CHEMBL20078 | CCOc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSCC2 |
CHEMBL20079 | Brc1cccc(Br)c1N(CC1CC1)C1=NCCN1 |
CHEMBL20080 | O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3 |
CHEMBL20081 | O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCO.O=S(=O)(O)O |
CHEMBL20082 | CCCc1c(SC)nc2nc(C(=O)c3ccccc3)cn2c1CC |
CHEMBL20083 | Cc1cc(Cl)cc(C[S+]([O-])c2nc3ccccc3[nH]2)c1N |
CHEMBL19829 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1Cl |
CHEMBL19920 | NCCCCCC1CCCCC1 |
CHEMBL19921 | Cc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1O |
CHEMBL19844 | CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 |
CHEMBL19845 | COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)CC1 |
CHEMBL19846 | C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O |
CHEMBL19847 | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1 |
CHEMBL19848 | Nc1nc(O)c2ncn([C@@H]3O[C@H]4C[C@@H](C(=O)O)O[C@H]4[C@H]3O)c2n1 |
CHEMBL3310708 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1 |
CHEMBL20149 | CC/N=C/C1=Cc2c(cc3c(c2OC)OCO3)C(c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC |
CHEMBL4434946 | O=C1CC2CCC(C1)N2CCc1ccc(F)cc1 |
CHEMBL4434947 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC... |
CHEMBL4434948 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL4434949 | O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1 |
CHEMBL20151 | COc1ccc2[nH]c([S+]([O-])Cc3cc(C)ccc3N)nc2c1 |
CHEMBL20240 | CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1 |
CHEMBL20241 | Brc1cccc(Br)c1N(Cc1ccccc1)C1=NCCN1 |
CHEMBL20168 | Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2 |
CHEMBL20169 | O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12 |
CHEMBL20170 | CN1CCC(NC2c3ccccc3Oc3ccccc32)CC1 |
CHEMBL1163504 | CN1CCN(CCNC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)CC1.Cl |
CHEMBL20173 | CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(C)C |
CHEMBL20175 | Cc1ccc(C(C)NC(=O)c2ccc(N)cc2)cc1 |
CHEMBL19922 | CC(/N=c1\c(O)c(O)\c1=N/CCc1ccc(C#N)cc1)C(C)(C)C |
CHEMBL19923 | CC(=O)Nc1ccc(C(=O)NC(C)c2ccccc2)cc1 |
CHEMBL19924 | CC(C)CN(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL19925 | Cc1nonc1/C=N/O |
CHEMBL20016 | CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O |
CHEMBL20017 | CC(C)Oc1cccc(N2CCNCC2)n1 |
CHEMBL3309346 | C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCCCCCN1CCCCC1 |
CHEMBL19849 | Oc1nc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)c[nH]c-2n1 |
CHEMBL19945 | Oc1nc2cc(C#CCN3CCC(CCc4ccc(F)cc4)CC3)ccc2[nH]1 |
CHEMBL19947 | Cc1nnc2n1-c1ccc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1F)=NC2 |
CHEMBL4434644 | C#CCN(Cc1ccc(F)cc1F)CC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4434645 | O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2Cl)c1 |
CHEMBL4434646 | COc1c(OCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 |
CHEMBL4434647 | O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cccc(F)c1 |
CHEMBL4434648 | O=C(CO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F |
CHEMBL4434649 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)c6ccccc6C(F)(F)F)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL4434650 | COc1cccc(CN2C(=O)[C@]3(CC(=O)Nc4c3nnn4[C@@H](C)c3ccc(Cl)cc3)c3cc(Cl)ccc32)c1 |
CHEMBL19948 | CC(C)CC(=O)c1c(O)cc(O)cc1O |
CHEMBL20244 | O=C(O)C[C@]1(C(=O)O)C[C@@H]2C[C@@H](n3cnc4c(O)ncnc43)C[C@@H]2O1 |
CHEMBL20245 | Cc1cccc(C[S+]([O-])c2nc3ccccc3[nH]2)c1N |
CHEMBL20332 | Nc1nc(O)c2ncn([C@@H]3C=C4C[C@](CC(=O)O)(C(=O)O)O[C@H]4[C@H]3O)c2n1 |
CHEMBL1163506 | COS(=O)(=O)[O-].C[N+](C)(C)CCNC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 |
CHEMBL3310732 | Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3ccsc3n2)cc1 |
CHEMBL20088 | CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3N |
CHEMBL20176 | C=CCN(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL4434708 | O=Nc1c(NCCCc2ccccc2)[nH]c(=O)[nH]c1=O |
CHEMBL4434709 | CC(C)(C)[C@@H]1C=C(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)C(C)(C)C |
CHEMBL4434710 | Cc1c(N2CCN(C(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F |
CHEMBL4434711 | CNc1cc(Nc2cccn(-c3ccc(C(C)(C)O)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12 |
CHEMBL4434712 | O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)SC1=S |
CHEMBL4434713 | O=C(/C=C/c1cccc(OCCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O |
CHEMBL4434714 | COc1ccc(N(Cc2ccccc2F)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1 |
CHEMBL4434715 | CN1C(=O)S/C(=C\c2cc(Oc3cccc(O)c3N)c(O)cc2Br)C1=O |
CHEMBL4434716 | Cn1cc(-c2ccnc(/C=C3/C(=O)N4[C@@H](C(=O)O)[C@](C)(COC(=O)Cc5ccc(O)c(O)c5)S(=O)(=O)[C@H]34)c2)cn1 |
CHEMBL4434717 | COc1cc(-c2cncc(-c3ccc(N4C[C@H](C)N(C)[C@H](C)C4)cc3)c2C)cc(F)c1C(N)=O |
CHEMBL4434718 | CCc1nn(-c2nc(-c3ccc(Cl)cc3)cs2)c2c1Cc1ccccc1-2 |
CHEMBL4434719 | COC[C@@H]1NC(=O)c2nccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O |
CHEMBL4434720 | CS(=O)(=O)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 |
CHEMBL4434721 | O=c1ccn(COCCOP(=O)([O-])CP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+] |
CHEMBL20177 | CCc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O |
CHEMBL20178 | Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)=NC2C |
CHEMBL20179 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cccc1C |
CHEMBL3310764 | Clc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1 |
CHEMBL20018 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccccc1F |
CHEMBL20019 | Cc1nnc2n1-c1sc(C#CCC34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2 |
CHEMBL19740 | Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1 |
CHEMBL3309347 | C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCN1CCOCC1 |
CHEMBL19949 | CC[N+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC.[I-].[I-] |
CHEMBL19950 | CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl |
CHEMBL20038 | CC(C)C(=O)c1c(O)cc(O)cc1O |
CHEMBL20040 | c1ccc(CNC2c3ccccc3Oc3ccccc32)nc1 |
CHEMBL20041 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(Cl)cc1 |
CHEMBL20333 | CCCCCC/N=C/C1=Cc2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 |
CHEMBL20335 | CCCN(C1=NCCN1)c1c(Br)cccc1Br |
CHEMBL20063 | Clc1cc2nc(C3CCNCC3)n(CCCCCn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)c2cc1Cl |
CHEMBL20346 | CSc1nc2nc(C(=O)c3ccccc3)cn2c2c1CSCC2 |
CHEMBL4434782 | Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1cccc(F)c1 |
CHEMBL4434783 | CCc1nc(Nc2ccc(CO)cc2)nc(-c2cccc(Cl)c2)n1 |
CHEMBL4434784 | Cc1cc(C)cc(C(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)c1 |
CHEMBL4434785 | COc1cc2c(cc1Oc1c3c(cc(OC)c1OC)CCN(C)C3)C(=O)N(C)CC2 |
CHEMBL4434786 | C/C=C1/CN2CCC1C(=O)c1[nH]c3c(OC)cccc3c1C2.O=S(=O)(O)O |
CHEMBL4434787 | CN1CCCC1c1cncc(-c2cn(C[C@H]3O[C@@H]4O[C@@H]5[C@@H](Cn6cc(-c7cncc(C8CCCN8C)c7)nn6)O[C@H](O[C@@H]6[C@@H](Cn7cc(-c8cncc(C9CCCN9C)c8)nn7)O[C@H](O[C@@H]7[C@@H](Cn8cc(-c9cncc(C%10CCCN%10C)c9)nn8)O[C@H](O[C@@H]8[C@@H](Cn9cc(-c%10cncc(C%11CCCN%11C)c%10)nn9)O[C@H](O[C@@H]9[C@@H](Cn%10cc(-c%11cncc(C%12CCCN%12C)c%11)nn%10)O[C@H](... |
CHEMBL4434788 | CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3ccccc3)c2)[nH]c2ccccc21 |
CHEMBL4434789 | O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.[Br-].[Br-] |
CHEMBL20348 | CCCN(C)CCCCCc1ccccc1 |
CHEMBL20349 | CCOc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCCC2 |
CHEMBL3310765 | COc1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.