chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL13414 | CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)cc1 |
CHEMBL13339 | CCCCC1C(=O)N(Cc2ccccc2)c2nc3ncncc3n2C1=O |
CHEMBL13340 | Cc1c(C(=O)c2cccc(N)c2)c2ccccc2n1CCN1CCOCC1 |
CHEMBL13341 | CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21 |
CHEMBL13455 | CNCc1cccc(F)c1.Cl |
CHEMBL13456 | O=C(O)c1cc2c(O)nc3ccccc3n2n1 |
CHEMBL13458 | O=C1CN=C(c2ccccc2)c2ccccc2N1 |
CHEMBL13183 | CC(C)c1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13184 | CC(C)=CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13389 | COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13473 | COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL13474 | CC(C)N1C(=O)NC(c2ccc3c(c2)OCO3)c2cc3c(cc21)OCO3 |
CHEMBL13475 | Cl.NCc1cccc(C(F)(F)F)c1 |
CHEMBL13476 | O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1cccnc1 |
CHEMBL13136 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Cl)c(Cl)c2)oc1=O |
CHEMBL13137 | CC1(C)CCC(C)(C)c2cc(CCc3ccc(C(=O)O)cc3)ccc21 |
CHEMBL13139 | O=C(O)CCN1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1 |
CHEMBL13140 | CN1C(=O)CN=C(c2ccccc2C(F)(F)F)c2cc([N+](=O)[O-])ccc21 |
CHEMBL13430 | COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](O)C(=O)[C@@]2(C)C[C@H]1OC(C)=O |
CHEMBL13431 | CC(C)=CCc1c(O)n(Cc2ccc([S+](C)[O-])cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13432 | O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)NC1CCCCC1 |
CHEMBL13160 | O=C(O)c1cn2c(ccc3cc([N+](=O)[O-])ccc32)n1 |
CHEMBL13161 | CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 |
CHEMBL13185 | [O-][N+]1=Cc2ccccc2CC12CCCC2 |
CHEMBL13186 | CCn1c(=O)c2nc(C(=O)Nc3nn[nH]n3)cn2c2ccccc21 |
CHEMBL13187 | CCOC(=O)c1cc2c(=O)n(C)c3ccccc3n2c1 |
CHEMBL13188 | COC(=O)/C=C/C(N)Cc1ccccc1 |
CHEMBL13280 | CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 |
CHEMBL521 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 |
CHEMBL13281 | Cc1ccc(C2NC(=O)N(C(C)C)c3cc4c(cc32)OCO4)cc1 |
CHEMBL13393 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |
CHEMBL13394 | CC(C)NC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21 |
CHEMBL13117 | CS(=O)(=O)c1ccc2ccc3nc(C(=O)O)cn3c2c1 |
CHEMBL13118 | CCCCC1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1=O |
CHEMBL13235 | Cn1cc(C(=O)c2ccccc2)cc1CCC(=O)NO |
CHEMBL13236 | NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 |
CHEMBL13237 | CCCNCc1cccc(Br)c1.Cl |
CHEMBL13238 | CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL13239 | CC(C)(S)C(N)C(=O)O |
CHEMBL13240 | Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(CC=C4CCCCC4)c(=O)n23)n(C)c1=O |
CHEMBL13162 | CC(C)N(CCC(CCCN1CCCCC1)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL13164 | CC(C)Cc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13165 | NCc1cccc(Cl)c1Cl |
CHEMBL13260 | O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O |
CHEMBL13261 | Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/C1CC2C=CC1C2 |
CHEMBL13262 | OCc1cn2c(cnc3ccccc32)n1 |
CHEMBL13282 | COC(=O)c1cn2c(n1)COc1ccc(NC(C)=O)cc1-2 |
CHEMBL13283 | Cc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13284 | COC(=O)c1ccccc1OCC(O)CNC(C)C |
CHEMBL13364 | C#CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13365 | COC(=O)c1ccccc1OCC(O)CNC(C)(C)C |
CHEMBL3309339 | C=CCn1c(=O)c2cccnc2n(C2CCCCC2)c1=O |
CHEMBL13214 | CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13299 | COC(=O)c1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1 |
CHEMBL13300 | CC(C)c1ccc(C(CCN2CCCCC2)(CCN(C(C)C)C(C)C)C(N)=O)cc1 |
CHEMBL13301 | CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3CC2CCCCC2)cc1 |
CHEMBL13321 | CCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)NCCCc1ccccc1 |
CHEMBL13322 | OCc1cn2c(n1)COc1ccccc1-2 |
CHEMBL13324 | O=C(O)c1cn2c(cnc3ccccc32)n1 |
CHEMBL13325 | CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2Br)C1 |
CHEMBL13326 | CCc1ccccc1CCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O |
CHEMBL13263 | NCc1cc(Cl)cc(Cl)c1 |
CHEMBL13264 | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(O)C3)cc21 |
CHEMBL13265 | O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1)N1CCC(CCF)CC1 |
CHEMBL13342 | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1 |
CHEMBL3309316 | COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 |
CHEMBL13366 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2=O |
CHEMBL13367 | CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1 |
CHEMBL13368 | COc1cccc2c1C=[N+]([O-])C1(CCCCC1)C2 |
CHEMBL1163481 | O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(F)cc1 |
CHEMBL3309356 | COc1nonc1S(N)(=O)=O |
CHEMBL3309357 | CCOc1nonc1S(N)(=O)=O |
CHEMBL3309358 | CCCCOc1nonc1S(N)(=O)=O |
CHEMBL13302 | CCCCCCCc1cc(O)cc(O)n1 |
CHEMBL13303 | CC(=O)O.CCN(CCc1ccccn1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL13304 | Cc1ccccc1C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12 |
CHEMBL13390 | Cc1c(O)n(-c2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL4543366 | CNC(=O)CN(C)C(=O)C(C)OCc1ccccc1 |
CHEMBL13391 | COc1ccc2c(ccc3nc(C(=O)O)cn32)c1 |
CHEMBL13392 | CCOC(=O)c1cn2c(cc(Cl)c3ccc(Cl)cc32)n1 |
CHEMBL13416 | O=C(O)c1cn2c(cc(Cl)c3ccc(Cl)cc32)n1 |
CHEMBL13417 | CCN(CCCCCC(C)F)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL13419 | O=C(O)c1cn2ccc3ccccc3c2n1 |
CHEMBL4543209 | O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1cccc(Br)c1Br |
CHEMBL4543210 | C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC |
CHEMBL13420 | CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |
CHEMBL13421 | O=C(Nc1ccc(Br)cc1Br)NC1CCCC(NC(=O)Nc2ccc(Br)cc2Br)C1 |
CHEMBL13344 | CCSCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13345 | O=C(Nc1nn[nH]n1)c1cn2c(n1)COc1ccccc1-2 |
CHEMBL13346 | CC(C)(C)NC(=O)NC1CCCC(NC(=O)NC(C)(C)C)C1 |
CHEMBL13347 | O=C(NCC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)NCC(c2ccccc2)c2ccccc2)c1 |
CHEMBL13348 | O=C(O)c1nc2n(c1C(=O)N1CCOCC1)-c1ccccc1OC2 |
CHEMBL13433 | Cn1nnnc1SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC3=NCCN3)C2SC1 |
CHEMBL13459 | CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL13460 | Clc1ccc2c(Cl)cc3nc(-c4nn[nH]n4)cn3c2c1 |
CHEMBL13461 | O=C(O)c1cn2c(ccc3c(Cl)cccc32)n1 |
CHEMBL13189 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccc1F)C(C)C |
CHEMBL13477 | COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CC1 |
CHEMBL13208 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)C3C(=O)[C@@H]12 |
CHEMBL13209 | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.