ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
41350 | COc1ccc(-n2nc(OC)ccc2=O)c(Br)c1 | [C][O][C][=C][C][=C][Branch1][=C][N][N][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=O][C][Branch1][C][Br][=C][Ring1][S] | c14ccc5c(Br)c1.n15nc3ccc1=O.CO4.O3C |
41351 | N#Cc1c(-c2ccccc2)ncnc1N1CCCCC1 | [N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1c3ncnc14.c14ccccc1.N13CCCCC1 |
41352 | CN(C)c1ccc2cc3c(=O)[nH]c(=O)nc-3n(C)c2c1 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=N][=C][Ring1][P] | c14ccc2cc3c(=O)[nH]c(=O)nc-3n(C)c2c1.CN4C |
41353 | CC(=O)Nc1cn2c(N)nc(C(=O)Nc3ccc(C)cc3)c2nn1 | [C][C][=Branch1][C][=O][N][C][=C][N][C][Branch1][C][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][S][N][=N][Ring2][Ring1][Ring2] | c16cn2c(N)nc8c2nn1.c17ccc(C)cc1.CC4=O.C58=O.N46.N57 |
41354 | N#Cc1ccc(N2CCN(c3cncc(C#N)n3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc5cc1.c14cncc(C#N)n1.N15CCN4CC1 |
41355 | CCOC(=O)c1nn(-c2cccc(Cl)c2)c(C)c1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][Branch1][C][C][=O] | c15nn7c(C)c16.c17cccc(Cl)c1.C35=O.C6(C)=O.CC4.O34 |
41356 | CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][Branch1][C][C][=O] | c15nn7c(C)c16.c17ccc(C)cc1.C35=O.C6(C)=O.CC4.O34 |
41357 | CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][C] | c17nn9c(C)c18.c19ccc(Cl)cc1.C37=O.C48=O.CC5.O35.O46.C6C |
41358 | Cc1ccc(-n2nc3c(=O)[nH]nc(C)c3c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][C][=Branch1][C][=O][NH1][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][C][C][=C][Ring2][Ring1][C] | n14nc2c(=O)[nH]nc(C)c2c1C.Cc1ccc4cc1 |
41359 | CC(C)C(C(=O)NC(c1ccccc1)c1ccccc1)N1CCC1=O | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2][=O] | CC(C)C4C2=O.c15ccccc1.c16ccccc1.N14CCC1=O.C356.N23 |
41361 | CC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S] | c16nc2ccccc2o1.c15ccc(Cl)c6c1.CC4=O.N45 |
41362 | COc1cc(NC(=O)c2ccc(C)o2)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Cl] | c14cc6c5cc1Cl.c17ccc(C)o1.C37=O.CO4.N36.O5C |
41364 | Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)nc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C][N][=C][Ring2][Ring1][#Branch1] | c17c(F)cccc1Cl.Cc1ccc5nc1.c16c7noc1C.C46=O.N45 |
41366 | COc1cccc(OC)c1C(=O)Nc1cccc(C)n1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c13cccc4c16.c15cccc(C)n1.C26=O.CO3.O4C.N25 |
41367 | O=C(Nc1nnc(C(F)(F)F)s1)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | c13nnc5s1.c14ccco1.C5(F)(F)F.O=C24.N23 |
41368 | NC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(C(N)=O)c1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c15cc4cc7c1.c16ccc(F)cc1.NC5=O.C36=O.C7(N)=O.N34 |
41369 | CC1CCOC(c2ccc(Br)cc2)O1 | [C][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][=N] | CC1CCOC3O1.c13ccc(Br)cc1 |
41371 | CSc1nsc(SC)c1C(=O)OCC(F)(F)F | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15nsc6c14.C3C(F)(F)F.C24=O.CS5.S6C.O23 |
41372 | Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(F)ccc1F | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | Cc1nc5ccc14.c13cc(F)ccc1F.C5(F)(F)F.C24=O.N23 |
41373 | O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12 | [O][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][Ring1][=Branch2] | O=c1c2c3ccccc3nn2c(=O)c2c3ccccc3nn12 |
41374 | COC(=O)c1sc2ccc(C)cc2c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c15sc2ccc(C)cc2c16.C35=O.C46=O.CO3.O4C |
41376 | CS(=O)(=O)Nc1cc(NS(C)(=O)=O)cc(C(F)(F)F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] | c14cc5cc6c1.CS2(=O)=O.S3(C)(=O)=O.C6(F)(F)F.N24.N35 |
41377 | O=C(c1ccccc1F)n1cc(Br)cn1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | O=C2n1cc(Br)cn1.c12ccccc1F |
41378 | CC(=O)C1C(c2ccc(Cl)cc2)c2c(noc2C)CC1(C)O | [C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][P][Branch1][C][C][O] | C13C(c2ccc(Cl)cc2)c2c(noc2C)CC1(C)O.CC3=O |
41379 | CC(=O)C1C(c2cccc(F)c2)c2c(noc2C)CC1(C)O | [C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][P][Branch1][C][C][O] | C13C(c2cccc(F)c2)c2c(noc2C)CC1(C)O.CC3=O |
41380 | Cc1onc(-c2ccccc2)c1C(=O)NC(C)(C)CCO | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][O] | Cc1onc6c15.c16ccccc1.C4(C)(C)CCO.C35=O.N34 |
41381 | Cc1onc(-c2ccccc2)c1CNC(=O)c1cc(C)n(C)n1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] | Cc1onc7c16.c15cc(C)n(C)n1.c17ccccc1.C35=O.C46.N34 |
41382 | Cc1cc(CNC(=O)c2cc(C)n(C)n2)c(C(F)(F)F)o1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2] | Cc1cc7c6o1.c15cc(C)n(C)n1.C6(F)(F)F.C35=O.C47.N34 |
41383 | Cc1cc(C(=O)NCC2COc3ccccc3O2)nn1C | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][C] | C17COc2ccccc2O1.Cc1cc6nn1C.C46=O.N45.C57 |
41384 | Cc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][C] | c17cc(F)cc2c1OCOC2.Cc1cc6nn1C.C46=O.N45.C57 |
41385 | Cc1cc(C(=O)NCc2cc3ccccc3s2)nn1C | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][N][Ring2][Ring1][C][C] | c17cc2ccccc2s1.Cc1cc6nn1C.C46=O.N45.C57 |
41386 | Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1C | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc6nn1C.N14CCN5CC1.c15ncccn1.C46=O |
41387 | Cc1cc(C(=O)N2C=CC(C(F)(F)F)=NCC2)nn1C | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][C][Ring1][O][=N][N][Ring2][Ring1][C][C] | N13C=CC(C(F)(F)F)=NCC1.Cc1cc4nn1C.C34=O |
41389 | Cc1cc(C(=O)Nc2ccc(-c3cnco3)cc2)nn1C | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc6nn1C.c15ccc7cc1.c17cnco1.C46=O.N45 |
41390 | COc1ccc(C(=O)NCc2cn(C)nc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.c17cn(C)nc1C.C36=O.CO4.N35.C57 |
41391 | CCOc1ccc(NC(=O)c2cc(C)n(C)n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17cc(C)n(C)n1.C37=O.CC4.O45.N36 |
41392 | O=C(NCc1cc(F)cc2c1OCOC2)c1cnc2ccccc2n1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16cc(F)cc2c1OCOC2.c15cnc2ccccc2n1.O=C35.N34.C46 |
41393 | CCOc1ccc(NC(=O)c2cnc3ccccc3n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c18cnc2ccccc2n1.c16ccc7cc1.C48=O.CC5.O56.N47 |
41395 | COc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc8cc16.N14CCN7CC1.c17ncccn1.C8C4=O.CO5.O6C |
41396 | COc1ccc(CC(=O)NCc2cc3ccccc3s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c18cc2ccccc2s1.c15ccc9cc16.C9C4=O.CO5.N47.C78.O6C |
41398 | OC(CSc1nc(-c2ccccc2)ns1)C(F)(F)F | [O][C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | OC(C3)C(F)(F)F.c14nc5ns1.c15ccccc1.S34 |
41399 | CC(=O)Nc1c(C)ccc2c1C(C)CC21CCCC1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1] | c14c(C)ccc2c1C(C)CC21CCCC1.CC3=O.N34 |
41400 | COC(=O)c1cc(S(=O)(=O)NC2CCCCNC2=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][O][C][=Ring1][P][C] | c16cc(S4(=O)=O)oc1C.C15CCCCNC1=O.C36=O.CO3.N45 |
41401 | COC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][O][C][=Ring1][P][C] | c16cc(S4(=O)=O)oc1C.N14CCC5CC1.C36=O.C5(N)=O.CO3 |
41402 | COC(=O)c1scc(C)c1NC(=O)c1c(F)cccc1F | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.c15scc(C)c14.C25=O.C36=O.CO2.N34 |
41403 | O=c1[nH]cnc2cc(-c3ccc(Cl)cc3)sc12 | [O][=C][NH1][C][=N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring1][S][=Ring1][N] | O=c1[nH]cnc2cc4sc12.c14ccc(Cl)cc1 |
41404 | CC1(O)N(CC(=O)c2cccs2)C(=O)OC12CCCCC2 | [C][C][Branch1][C][O][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][#C][C][C][C][C][C][Ring1][=Branch1] | CC1(O)N4C(=O)OC12CCCCC2.c13cccs1.C4C3=O |
41405 | CCOC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][C][Ring1][S] | c17nc5nc6n1.C18CCN7CC1.C38=O.CC4.O34.O5C.O6C |
41406 | CCn1nnnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 | [C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c15ccc6cc1.n17nnnc18.C4C2=O.C3(C)=O.CC7.S48.N25.N36 |
41408 | Cc1cc(C(=O)Nc2ccc3ccccc3c2)co1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][O][Ring2][Ring1][C] | c15ccc2ccccc2c1.Cc1cc6co1.C46=O.N45 |
41409 | Cc1cc(N(C)CCO)n2c(nc3ccccc32)c1C#N | [C][C][C][=C][Branch1][Branch2][N][Branch1][C][C][C][C][O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][C][C][#N] | Cc1cc5n2c(nc3ccccc32)c1C#N.N45C.C4CO |
41410 | Cn1ncc(C(=O)N2CCOCC2)c1-n1cccc1 | [C][N][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][C][=C][Ring1][Branch1] | Cn1ncc4c15.N13CCOCC1.n15cccc1.C34=O |
41412 | CC1(C)COCCN1C(=O)c1ccc(Cl)cc1 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC1(C)COCCN12.c13ccc(Cl)cc1.C23=O |
41413 | CC(Nc1nc2nonc2n2nnnc12)c1ccccc1 | [C][C][Branch2][Ring1][Ring2][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][N][=N][N][=C][Ring1][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2nonc2n2nnnc12.c15ccccc1.CC35.N34 |
41414 | Cc1cc(C)c(NC(=O)CN2CC(c3ccccc3)CC2=O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c5c(C)c1.N16CC7CC1=O.c17ccccc1.C4(=O)C6.N45 |
41415 | Cc1ccccc1C(c1c(O)n[nH]c1C)C(C#N)C#N | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][C][#N] | Cc1ccccc12.C23C(C#N)C#N.c13c(O)n[nH]c1C |
41416 | N#Cc1c(-c2ccc(F)cc2)c(C#N)c(=O)n(N)c1N | [N][#C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][N][C][=Ring1][P][N] | N#Cc1c3c(C#N)c(=O)n(N)c1N.c13ccc(F)cc1 |
41417 | Cn1cnc(S(=O)(=O)NCCN2CCNC2=O)c1 | [C][N][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][P] | Cn1cnc(S4(=O)=O)c1.N15CCNC1=O.C3C5.N34 |
41418 | CC(=O)OCc1nnn(-c2nonc2N)c1COC(C)=O | [C][C][=Branch1][C][=O][O][C][C][N][=N][N][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=Ring1][O][C][O][C][Branch1][C][C][=O] | c17nnn9c18.c19nonc1N.CC3=O.C4(C)=O.O35.C57.C68.O46 |
41419 | CCC(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][Ring1][P] | c16nc2ccccc2c(=O)o1.c15cccc6c1.CCC4=O.N45 |
41420 | O=S(=O)(Nn1cnnc1)c1cc(Cl)ccc1Cl | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | O=S(=O)(Nn1cnnc1)c1cc(Cl)ccc1Cl |
41421 | O=C(c1cccnc1)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c15cccnc1.c14ncccn1.O=C35 |
41422 | CNC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=C] | c17ccc5nc1.c16cncc(Cl)c1.C34=O.CN3.N47.O56 |
41423 | CCN1C(=O)N(CC)C2(O)c3ccccc3C(=O)C12O | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][Ring1][O][O] | N14C(=O)N5C2(O)c3ccccc3C(=O)C12O.CC4.C5C |
41424 | CCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc(S4(=O)=O)cc1.c15nccc(C)n1.CCCC3=O.N36.N45 |
41425 | CSc1nsc(SC)c1NC(=O)OCC(F)(F)F | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16nsc7c15.C4C(F)(F)F.C23=O.CS6.S7C.N35.O24 |
41426 | Cn1cnnc1SCC(=O)N(c1ccccc1)c1ccccc1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1cnnc16.c14ccccc1.c15ccccc1.C3C2=O.N245.S36 |
41428 | Cc1nccc(-c2cc(-c3cccc(C(F)(F)F)c3)no2)n1 | [C][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C][=N][Ring2][Ring1][Branch1] | Cc1nccc5n1.c16cccc4c1.c15cc6no1.C4(F)(F)F |
41429 | CC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccccc2)n1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c16ccc(C#N)c7n1.c15ccccc1.C4C3=O.CC6=O.S47.N35 |
41430 | Cc1cccc(Nc2nc3nonc3n3cnnc23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][=N][N][=C][Ring1][N][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C] | c14nc2nonc2n2cnnc12.Cc1cccc5c1C.N45 |
41431 | CNC(=O)c1sc2nc(C(F)(F)F)nn2c1C | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][N][C] | c14sc2nc5nn2c1C.C5(F)(F)F.C34=O.CN3 |
41432 | CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15ccccc1.CC2C.N234.C35 |
41433 | Cc1csc2c(SCC(O)C(F)(F)F)ncnc12 | [C][C][=C][S][C][=C][Branch1][#C][S][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][N][=C][N][=C][Ring1][P][Ring1][=C] | Cc1csc2c4ncnc12.C3C(O)C(F)(F)F.S34 |
41434 | OC(CSc1nncn1-c1ccccc1)C(F)(F)F | [O][C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | OC(C2)C(F)(F)F.c14nncn13.c13ccccc1.S24 |
41435 | COc1ccc(OC)c(S(=O)(=O)NC2CCCCNC2=O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring2] | c13ccc4c(S5(=O)=O)c1.C16CCCCNC1=O.CO3.O4C.N56 |
41436 | Cc1ccc(F)cc1S(=O)(=O)NC1CCCCNC1=O | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | Cc1ccc(F)cc1S2(=O)=O.C13CCCCNC1=O.N23 |
41437 | Cc1cc(S(=O)(=O)NC2CCCCNC2=O)c(C)s1 | [C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Branch1][C][C][S][Ring2][Ring1][C] | Cc1cc(S3(=O)=O)c(C)s1.C14CCCCNC1=O.N34 |
41438 | O=C1NCCCCC1NS(=O)(=O)c1cccc(C(F)(F)F)c1 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | S2(=O)(=O)c1cccc4c1.O=C1NCCCCC13.C4(F)(F)F.N23 |
41439 | CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCCNC1=O | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C15CCCCNC1=O.c14ccc(Cl)cc1.CC3(C)C2=O.O34.N25 |
41441 | Cn1nc(C(C)(C)C)cc1C(=O)NC1CCCCNC1=O | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C13CCCCNC1=O.Cn1nc5cc14.C5(C)(C)C.C24=O.N23 |
41442 | Cc1nn(C)c2sc(C(=O)NC3CCCCNC3=O)cc12 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1nn(C)c2sc6cc12.C15CCCCNC1=O.C46=O.N45 |
41443 | Cc1ccc(C(=O)NC2CCCCNC2=O)cc1C | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C] | Cc1ccc5cc1C.C14CCCCNC1=O.C35=O.N34 |
41444 | O=S(=O)(NCCc1ccccn1)c1ccc(-c2ccccn2)s1 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | O=S4(=O)c1ccc6s1.c15ccccn1.c16ccccn1.C3C5.N34 |
41445 | O=S(=O)(NCCc1ccccn1)c1ccc(OC(F)(F)F)cc1 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | O=S4(=O)c1ccc2cc1.c15ccccn1.O2C(F)(F)F.C3C5.N34 |
41446 | Cc1nn(C)c2sc(C(=O)Nc3ccc4nccnc4c3)cc12 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2sc7cc12.c16ccc2nccnc2c1.C57=O.N56 |
41447 | O=C(NCc1ccc2c(c1)CCO2)c1csc2ccccc12 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16ccc2c(c1)CCO2.c15csc2ccccc12.O=C35.N34.C46 |
41448 | COc1ccccc1CC(=O)NCc1ccc2c(c1)CCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c14ccccc16.C6C3=O.CO4.N35.C57 |
41449 | O=C(NCc1ccc(-c2cccs2)cc1)C1CCC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][Ring1][Ring2] | c16ccc7cc1.c17cccs1.C15CCC1.O=C35.N34.C46 |
41450 | COc1ccccc1CC(=O)NCc1nn(-c2ccccc2)nc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c14ccccc17.c16nn8nc1C.c18ccccc1.C7C3=O.CO4.N35.C56 |
41451 | Cc1nn(-c2ccccc2)nc1CNC(=O)c1ccc(N(C)C)cc1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | Cc1nn8nc17.c16ccc5cc1.c18ccccc1.C36=O.N5(C)C.C47.N34 |
41452 | Cc1nn(-c2ccccc2)nc1CNC(=O)c1cccs1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn7nc16.c17ccccc1.c15cccs1.C35=O.C46.N34 |
41453 | COCC(=O)NCc1nn(-c2ccccc2)nc1C | [C][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c16nn7nc1C.c17ccccc1.C4C3=O.CO4.N35.C56 |
41454 | Cc1noc(C)c1NC(=O)N1CCN(c2ncccn2)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | Cc1noc(C)c16.N14CCN5CC1.c15ncccn1.C34=O.N36 |
41456 | Cc1noc(C)c1NC(=O)NC1CCCCNC1=O | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C15CCCCNC1=O.Cc1noc(C)c14.C23=O.N24.N35 |
41457 | Cc1noc(C)c1NC(=O)NCc1cc(F)cc2c1OCOC2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1] | c17cc(F)cc2c1OCOC2.Cc1noc(C)c16.C34=O.N36.N45.C57 |
41458 | Cc1noc(C)c1NC(=O)NCc1csc(-c2cccs2)n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | Cc1noc(C)c16.c17csc8n1.c18cccs1.C34=O.N36.N45.C57 |
41459 | Cc1noc(C)c1NC(=O)NCc1cc2ccccc2s1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17cc2ccccc2s1.Cc1noc(C)c16.C34=O.N36.N45.C57 |
41460 | Cc1noc(C)c1NC(=O)NC(c1ccccc1)c1ccccc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c15.c16ccccc1.c17ccccc1.C23=O.C467.N25.N34 |
41461 | Cc1noc(C)c1NC(=O)NC1CCCc2ccccc21 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCCc2ccccc21.Cc1noc(C)c15.C34=O.N35 |
41462 | Cc1cc(CNC(=O)Nc2c(C)noc2C)c(C(F)(F)F)o1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Branch1] | Cc1cc8c7o1.c16c(C)noc1C.C7(F)(F)F.C34=O.C58.N35.N46 |
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