ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1311 | COc1cc(C(=O)Nc2ccc(Cl)cn2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.c17ccc(Cl)cn1.C38=O.CO4.N37.O5C.O6C |
1312 | O=C(CCc1ccccc1)Nc1ccc(Cl)cn1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c13ccc(Cl)cn1.c14ccccc1.O=C2CC4.N23 |
1313 | O=C(NCC1CCCO1)C(c1ccccc1)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.O=C2C56.C14CCCO1.N23.C34 |
1316 | Cc1ccc(NC(=O)c2ccccc2Br)nc1 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][=C][Ring1][S] | Cc1ccc4nc1.c15ccccc1Br.C35=O.N34 |
1317 | Cc1c(NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C] | Cc1c4c(=O)n5n1C.S3(=O)(=O)c1ccccc1.c15ccccc1.N34 |
1318 | COc1cc(C(=O)NCC2CCCO2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc8cc5c16.C19CCCO1.C38=O.CO4.N37.C79.O5C.O6C |
1319 | Cc1c(NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | Cc1c4c(=O)n6n1C.c15ccccc1.c16ccccc1.C3(=O)CC5.N34 |
1320 | O=S(=O)(NCCc1ccc(Cl)cc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S3(=O)c1ccccc1.c14ccc(Cl)cc1.C2C4.N23 |
1321 | O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14ccc(Cl)cn1.O=C35.N34 |
1322 | O=C(CSc1nnnn1-c1ccccc1)NCc1ccccc1 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnnn16.c16ccccc1.c15ccccc1.O=C2C4.S47.N23.C35 |
1323 | O=C(CSc1nc2ccccc2o1)NCc1ccccc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2ccccc2o1.c16ccccc1.O=C3C5.S57.N34.C46 |
1324 | O=C(CSc1cccc2cccnc12)NCc1ccccc1 | [O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc2cccnc12.c16ccccc1.O=C3C5.S57.N34.C46 |
1325 | O=C(CSc1nc2ccccc2[nH]1)NCc1ccco1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17nc2ccccc2[nH]1.c16ccco1.O=C3C5.S57.N34.C46 |
1326 | Cc1nnc(SCC(=O)N2CCOCC2)s1 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][#C] | Cc1nnc5s1.N13CCOCC1.C4C3=O.S45 |
1327 | O=C(CSc1ccccn1)NCc1ccccc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c15ccccc1.O=C2C4.S46.N23.C35 |
1328 | Cn1nnnc1SC(c1ccccc1)c1ccccc1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nnnc15.c13ccccc1.c14ccccc1.C234.S25 |
1329 | Cc1cc(S(=O)(=O)N2CCOCC2)c(C)cc1Br | [C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][S][Br] | Cc1cc(S3(=O)=O)c(C)cc1Br.N13CCOCC1 |
1330 | CCC(=O)Oc1cc2c(C)cc(=O)oc2cc1Cl | [C][C][C][=Branch1][C][=O][O][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=C][Ring1][N][Cl] | c14cc2c(C)cc(=O)oc2cc1Cl.CCC3=O.O34 |
1331 | CCC(=O)Nc1nc(-c2cccnc2)nc2c1c(=O)oc1ccccc12 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c14nc5nc2c1c(=O)oc1ccccc12.c15cccnc1.CCC3=O.N34 |
1332 | CCOC(=O)c1coc(CNC(=O)c2coc(C)c2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c17coc9c1.c18coc(C)c1.C37=O.C48=O.CC5.O35.C69.N46 |
1333 | Nc1nonc1-c1nnnn1CC(=O)Nc1cccc2ccccc12 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.Nc1nonc16.c16nnnn15.C5C3=O.N34 |
1334 | Cc1cc(C)c(NC(=O)C(C)Sc2ccccn2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c16ccccn1.C3(=O)C4C.N35.S46 |
1335 | Cc1occc1C(=O)Nc1cc(Cl)ccc1Cl | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c13cc(Cl)ccc1Cl.Cc1occc14.C24=O.N23 |
1336 | N#Cc1c(NC(=O)COc2ccc3c(c2)OCO3)sc2c1CCC2 | [N][#C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Branch1] | N#Cc1c7sc2c1CCC2.c16ccc2c(c1)OCO2.C4(=O)C5.N47.O56 |
1337 | O=C(COc1ccc(Cl)cc1Br)Nc1cccnc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)cc1Br.c15cccnc1.O=C2C3.O34.N25 |
1338 | CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1 | [C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][C] | c17ccc6c(F)c1.N16CCN4CC1.CCCC7=O.C34=O.O35.C5C |
1340 | CCC(=O)c1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c17ccc5c(F)c1.N15CCN4CC1.c16cccs1.CCC7=O.C46=O |
1341 | COC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Cl] | c14cc(S3(=O)=O)c(Cl)cc1Cl.C24=O.N3(C)C.CO2 |
1342 | Cc1cccc(NC(=O)COc2ccc(F)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1cccc6n1.c15ccc(F)cc1.C3(=O)C4.N36.O45 |
1343 | CCc1ccc2c(c1)S(=O)(=O)C(C(F)(F)F)CO2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][O][Ring1][=N] | c14ccc2c(c1)S(=O)(=O)C3CO2.C3(F)(F)F.CC4 |
1344 | COc1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl | [C][O][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl] | c13cc(S4(=O)=O)ccc1Cl.N14CCC(C)CC1.CO3 |
1345 | COc1cc(C)ccc1S(=O)(=O)N1CCCCCC1 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c12cc(C)ccc1S3(=O)=O.N13CCCCCC1.CO2 |
1346 | COc1cc(S(=O)(=O)N=c2cccc[nH]2)ccc1Cl | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][C][=C][C][=C][NH1][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl] | c13cc(S(=O)(=O)N=c2cccc[nH]2)ccc1Cl.CO3 |
1347 | Cn1c(SCC(=O)c2ccc(O)cc2)nnc1-c1ccco1 | [C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | Cn1c5nnc16.c14ccc(O)cc1.c16ccco1.C3C4=O.S35 |
1349 | Cc1nnc(SCC(=O)Nc2cccc3ccccc23)n1N | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring2][N] | c16cccc2ccccc12.Cc1nnc7n1N.C5C4=O.S57.N46 |
1350 | CCOC(=O)C1C2NC(=O)NC1(C)Oc1ccccc12 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C15C2NC(=O)NC1(C)Oc1ccccc12.C35=O.CC4.O34 |
1351 | Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O | [N][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O] | Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O |
1352 | COC(=O)c1ccc(CSc2nnc3n(N)cnn23)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Branch1][C][N][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][P] | c18nnc2n(N)cnn12.c16ccc7cc1.C46=O.CO4.C57.S58 |
1353 | CC1=C(C(=O)OCC(F)(F)F)C(c2ccc(O)cc2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(O)cc1.C4C(F)(F)F.O34 |
1355 | Clc1ccc(CSc2nnc3[nH]cnn23)c(Cl)c1 | [Cl][C][=C][C][=C][Branch1][#C][C][S][C][=N][N][=C][NH1][C][=N][N][Ring1][Branch2][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][P] | Clc1ccc5c(Cl)c1.c16nnc2[nH]cnn12.C45.S46 |
1356 | Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][N][C][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][C] | n15cc(Br)c(=O)[nH]c1=O.Cc1ccc4cc1.C3C5.O34 |
1357 | O=c1[nH]c(=O)n(CCOc2ccc(Cl)cc2)cc1Br | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][Br] | O=c1[nH]c(=O)n5cc1Br.c14ccc(Cl)cc1.C5C3.O34 |
1358 | COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cccs1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)C1=C(C)N(C)C(C)=C(C3=O)C14.c14cccs1.CO2.O3C |
1359 | COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C1=C(C)N(C)C(C)=C(C3=O)C14.c14ccsc1.CO2.O3C |
1361 | CCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(O)c1 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4c(O)c1.CCC3C.O23.O4C |
1362 | CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2C)NC(=O)N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c16ccccc1C.C15CCCO1.O34.C45 |
1363 | O=C(CSc1ncccn1)Nc1ccc(F)cc1 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15ncccn1.O=C2C3.S35.N24 |
1364 | COc1ccc(Cl)cc1NC(=O)CSc1ncccn1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1] | c13ccc(Cl)cc15.c16ncccn1.C2(=O)C4.CO3.N25.S46 |
1365 | Cc1cccc(C)c1N(CC(=O)NC1CCCC1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c15.C16CCCC1.C3C2=O.S4(C)(=O)=O.N345.N26 |
1366 | O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccccc1Cl | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccc7cc1.c16ccccc1Cl.N14CCOCC1.O=C36.C47=O.N35 |
1367 | CCOc1ccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.C19CCCC1.C6C3=O.S7(C)(=O)=O.N678.CC4.O45.N39 |
1368 | CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(OC)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Ring1][Branch2] | c18c(C)n9c2ccc6cc12.C38=O.C9C7.C4(C)=O.CC5.O35.N47.O6C |
1370 | CCOC(=O)c1c(C)n(CCNC(C)=O)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1] | c17c(C)n8c2ccc(O)cc12.C37=O.C8C6.C4(C)=O.CC5.O35.N46 |
1372 | CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(C)=O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch2] | c17c(C)n8c2ccc6cc12.c18ccccc1.C37=O.C4(C)=O.CC5.O35.O46 |
1374 | O=C1CN=C(c2ccccc2)c2oc3ccccc3c2N1 | [O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][Ring2][Ring1][Ring2] | O=C1CN=C(c2ccccc2)c2oc3ccccc3c2N1 |
1376 | CC(=O)Oc1cc2c(C(C)=O)coc2c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][O][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c14cc2c5coc2c2ccccc12.CC3=O.C5(C)=O.O34 |
1378 | Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccco1 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1[nH]c(=O)[nH]c(=O)c1S3(=O)=O.c14ccco1.N23.C24 |
1379 | Brc1ccc(-c2csc3c4ncnc-4ncn23)cc1 | [Br][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][=C][N][=C][N][=C][Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15csc2c3ncnc-3ncn12.Brc1ccc5cc1 |
1381 | Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C#N)C(C)C)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(S4(=O)=O)nc2n1.C3(C)(C#N)C(C)C.N34 |
1383 | Cc1cc2c(cc1S(N)(=O)=O)n(C)c(=O)n2C | [C][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=N][C] | Cc1cc2c(cc1S(N)(=O)=O)n(C)c(=O)n2C |
1385 | COC(=O)c1sc(C(=O)OC)c2c1OCCO2 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=Ring1][=Branch2][O][C][C][O][Ring1][=Branch1] | c15sc6c2c1OCCO2.C35=O.C46=O.CO3.O4C |
1386 | COC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21 | [C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | C4(=O)n1c(=O)oc2cc(S5(=O)=O)ccc21.N15CCOCC1.CO4 |
1387 | CC1(C)OC(=O)N(CCCN2C(=O)OC(C)(C)C2(C)O)C1(C)O | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][Ring2][Ring1][Ring2][Branch1][C][C][O] | CC1(C)OC(=O)N3C1(C)O.N14C(=O)OC(C)(C)C1(C)O.C3CC4 |
1388 | NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1] | C3(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21.NC(=O)C4.N34 |
1389 | CCOC(=O)c1sc(C(=O)OCC)c2c1OCCO2 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Ring1][#Branch2][O][C][C][O][Ring1][=Branch1] | c17sc8c2c1OCCO2.C37=O.C48=O.CC5.O35.O46.C6C |
1390 | CC(C)(C)Nc1nc(NC(C)(C)C)n2c(=O)[nH]nc2n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][N][=C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][N][=C][Ring1][=Branch1][N][=Ring1][#C] | c15nc6n2c(=O)[nH]nc2n1.CC3(C)C.C4(C)(C)C.N35.N46 |
1391 | Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1 | [N][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nnnn16.c15ccccc1.C6C2=O.C4C3=O.O24.N35 |
1392 | CN(C)c1nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F | [C][N][Branch1][C][C][C][=N][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][F] | c13nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F.CN3C |
1393 | CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(F)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14cccc(F)c1.CC3.O23 |
1394 | O=c1nc(NC2CCCC2)ccn1Cc1cccc(Br)c1 | [O][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | O=c1nc3ccn15.c16cccc(Br)c1.C14CCCC1.N34.C56 |
1395 | O=C(Nc1ccccc1C(=O)NC1CCCC1)NC1CCCC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] | c15ccccc18.C16CCCC1.C17CCCC1.O=C23.C48=O.N25.N46.N37 |
1397 | CCc1cc(-c2nnc3sc(-c4ccc(OC)cc4)nn23)n(C)n1 | [C][C][C][C][=C][Branch2][Ring1][O][C][=N][N][=C][S][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring1][S][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | c17nnc2sc8nn12.c16cc7n(C)n1.c18ccc5cc1.CC6.O5C |
1398 | O=C(CSc1nnc2sc3ccccc3n12)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16nnc2sc3ccccc3n12.N14CCOCC1.O=C4C5.S56 |
1400 | COc1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCO2.c15ccc7cc1.C7CC4=O.CO5.N46 |
1401 | COC(=O)c1sc(NC(=O)c2ccccc2)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][C][C] | c17sc6c9c1C.c18ccccc1.C37=O.C58=O.C49=O.CO3.N56.O4C |
1402 | COc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)cc2)c1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16ccc(Cl)c8c1.c17ccc(F)cc1.C5C4=O.C38=O.CO6.O35.N47 |
1403 | COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccnn1C4=O.c14ccc(Cl)cc1.C23=O.CO2 |
1404 | CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C1CC1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c18cnn9c16.c19ccccc1.C38=O.C47=O.C17CC1.CC5.O35.N46 |
1405 | Cn1nccc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.Cn1nccc16.C4C3=O.C26=O.O24.N35 |
1406 | Cn1nccc1C(=O)Nc1nc2ccccc2s1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.Cn1nccc15.C35=O.N34 |
1407 | O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1 | [O][=C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c12cc(F)c(F)cc1Cl.O=C2n1cc(Br)cn1 |
1408 | Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl | [C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn(C3=O)c(C)c1Cl.c13ccccc1F |
1409 | O=C(c1c(F)cccc1F)n1cc(Br)cn1 | [O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | O=C2n1cc(Br)cn1.c12c(F)cccc1F |
1410 | Cc1nn(C(=O)c2ccc(F)cc2)c(C)c1Cl | [C][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn(C3=O)c(C)c1Cl.c13ccc(F)cc1 |
1411 | Cc1ccccc1C(=O)n1cc(Br)cn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | C2(=O)n1cc(Br)cn1.Cc1ccccc12 |
1412 | Cc1cccc(C(=O)n2cc(Br)cn2)c1 | [C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][Ring1][=C] | C3(=O)n1cc(Br)cn1.Cc1cccc3c1 |
1414 | Cc1onc(-c2ccccc2Cl)c1C(=O)n1cccn1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1] | Cc1onc4c13.c14ccccc1Cl.C3(=O)n1cccn1 |
1415 | N#CCc1ccc(NC(=O)COc2ccccc2Cl)cc1 | [N][#C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c15ccccc1Cl.C3(=O)C4.N#CC7.N36.O45 |
1416 | COC(=O)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c15ccc8cc1.C36=O.C47=O.C8C#N.CO3.N45 |
1417 | N#CCc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c15ccc(Cl)cc1.C3(=O)C4.N#CC7.N36.O45 |
1418 | COc1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.c15ccc7cc1.C6CC3=O.C7C#N.CO4.N35 |
1420 | N#CCc1ccc(NC(=O)CCc2ccccc2)cc1 | [N][#C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc4cc1.c16ccccc1.C3(=O)CC6.N#CC5.N34 |
1421 | COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c16ccc8cc1.C37=O.C8C#N.CO4.N36.O5C |
1422 | N#CCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | [N][#C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc4cc1.c15ccc(Cl)cc1.N#CC6.C35=O.N34 |
1423 | COc1ccccc1CC(=O)Nc1ccc(CC#N)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c13ccccc15.c14ccc6cc1.C5C2=O.C6C#N.CO3.N24 |
1424 | Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c14ccc6cc1.C35=O.C6C#N.N34 |
1425 | COc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c14cccc6c1.c15ccc7cc1.C36=O.C7C#N.CO4.N35 |
1426 | N#CCc1ccc(NC(=O)Cc2ccccc2)cc1 | [N][#C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc4cc1.c16ccccc1.C3(=O)C6.N#CC5.N34 |
1427 | N#CCc1ccc(NC(=O)c2ccc(F)cc2)cc1 | [N][#C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc4cc1.c15ccc(F)cc1.N#CC6.C35=O.N34 |
1428 | N#CCc1ccc(NC(=O)COc2ccc(F)cc2F)cc1 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c15ccc(F)cc1F.c17ccc6cc1.C3(=O)C4.N#CC7.N36.O45 |
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