SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ccc(-n2nnc(CO)c2CC)cc1OCC | 840159 | [C][C][O][C][=C][C][=C][Branch1][=C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][C][=C][Ring1][#C][O][C][C] | c15ccc9cc16.n19nnc7c18.CC3.O35.C7O.C8C.O46.C4C |
COc1ccccc1CNc1c(-c2ccccc2)nc2ncccn12 | 346103 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][C][=C][N][Ring1][#C][Ring1][=Branch1] | c15c7nc2ncccn12.c13ccccc16.c17ccccc1.CO3.C46.N45 |
O=c1cc(C2CCC2)ncn1Cc1nnc(-c2ccc(Cl)cc2)o1 | 1347583 | [O][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][N][Ring1][#Branch2][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | O=c1cc5ncn13.c16ccc(Cl)cc1.c14nnc6o1.C15CCC1.C34 |
Cc1ccc(C(O)C(=O)N2CCCCCC2)c(C)c1 | 787052 | [C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.N13CCCCCC1.C4(O)C3=O |
O=C(Nc1ccc2c(c1)OC(F)(F)O2)N(CC1CCOC1)C1CC1 | 1273874 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16ccc2c(c1)OC(F)(F)O2.C18CCOC1.O=C34.N457.C17CC1.N36.C58 |
Cn1cc(C(=O)NCCC(=O)N2CCCCC2)c(C(C)(C)C)n1 | 1427647 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cn1cc6c7n1.N14CCCCC1.C5CC4=O.C7(C)(C)C.C36=O.N35 |
Cc1c(NC(=O)N2CCCC2CO)cccc1C(N)=O | 699525 | [C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][Ring1][S][C][Branch1][C][N][=O] | Cc1c5cccc16.N14CCCC17.C34=O.C6(N)=O.N35.C7O |
CC(C)C1(CNC(=O)c2cc(N3CCCC3=O)ccc2Cl)CC1 | 1349851 | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][C][C][Ring2][Ring1][Ring2] | c16cc9ccc1Cl.N19CCCC1=O.C178CC1.CC7C.C46=O.C58.N45 |
CCOC(=O)N1CCC(NC(=O)C2CC3CCC2O3)CC1 | 963439 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][C][Ring1][S] | N15CCC8CC1.C19CC2CCC1O2.C45=O.C69=O.CC7.O47.N68 |
CCN(C(=O)c1cc(N)ccc1C)C(C)COC | 547455 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][O][C] | c16cc(N)ccc1C.C5(C)C3.N245.C26=O.CC4.O3C |
CC(C)(C#N)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1 | 1823511 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C] | CC(C)(C#N)C3=O.N13CCN4CC1.c15cccc(Cl)c1.C45 |
COc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1 | 1924029 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c17nnc(C)n18.C36=O.C18CC1.CO5.O34.C47 |
COCc1cccc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c1 | 1361308 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)nc9n2C.c18cccc7c1.C47=O.C19CC1.CO5.C58.N46 |
Cc1cccc(OC(C)C(=O)NCc2nc(-c3cccs3)no2)c1 | 373177 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c18nc9no1.C5(C)C4=O.c19cccs1.O56.N47.C78 |
Cc1ccc(N)cc1NC(=O)C1COc2ccccc2O1 | 302203 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cc1ccc(N)cc14.C35=O.N34 |
COc1cc(C#N)cc(Cl)c1OCc1ccc(C#N)cc1 | 125546 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c13cc(C#N)cc(Cl)c14.c15ccc(C#N)cc1.CO3.O24.C25 |
Cn1c(CCNC(=O)Cc2ccccc2Cl)nc2ccccc21 | 521662 | [C][N][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c5nc2ccccc21.c16ccccc1Cl.C3(=O)C6.C5C4.N34 |
CN1CCN(C(=O)c2nc3cc(Cl)ccc3[nH]2)CC1 | 1474447 | [C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c15nc2cc(Cl)ccc2[nH]1.CN1CCN4CC1.C45=O |
CN(C)C(=O)COc1cccc(CNC(=O)c2ccoc2)c1 | 621836 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][#C] | c16cccc9c1.c18ccoc1.C3(=O)C5.CN3C.C48=O.O56.C79.N47 |
Cc1cccc2c1C(CNC(=O)OC(C)(C)C)NCC2 | 1269290 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Ring1][#C] | Cc1cccc2c1C(C6)NCC2.C5(C)(C)C.C34=O.N46.O35 |
Cc1ccc(S(=O)(=O)Nc2nc(C)c(SCC#N)s2)o1 | 1468435 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][Branch1][S][C][C][#N][S][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)o1.c15nc(C)c6s1.C3C#N.N45.S36 |
Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O | 1589652 | [N][C][=C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O] | Nc1cccn3c1=O.c14ccc(Cl)c(Cl)c1.C34 |
Cc1nc(NC(=O)CC23CC4CC(CC(O)(C4)C2)C3)sc1C | 1908595 | [C][C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][S][C][=Ring2][Ring1][Ring2][C] | C127CC3CC(C1)CC(O)(C3)C2.Cc1nc6sc1C.C5(=O)C7.N56 |
Cc1noc(C)c1CC(=O)N1CCC(CCn2cccn2)CC1 | 1887835 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | Cc1noc(C)c16.N13CCC5CC1.n14cccn1.C6C3=O.C5C4 |
CNc1nc(-c2cc(OC)c(OC)cc2C)cs1 | 1898487 | [C][N][C][=N][C][Branch2][Ring1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=C][S][Ring1][S] | c16cc3c4cc1C.c15nc6cs1.CN5.O3C.O4C |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N1c2ccccc2CC1C | 396736 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | N13c2ccccc2CC1C.Cc1nn5c(C)c14.c15ccccc1.C34=O |
Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1 | 1584700 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1ccccc15.c14ccccc16.N13CCCC1.C25=O.C36=O.N24 |
CCC(=O)c1ccc(OCC(=O)NCc2cc(C)oc2C)cc1 | 1072470 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c18cc(C)oc1C.CCC7=O.C4C3=O.O45.N36.C68 |
COc1ccc(NS(=O)(=O)c2ccc(-c3ccno3)o2)cc1 | 864315 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc7o1.c14ccc6cc1.c17ccno1.CO4.N56 |
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 | 166495 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | c17cccc(C#N)c1.N14CCC8CC1.CC6(C)C.C34=O.C58=O.O36.N57 |
COc1ccc(CC(C)CNC(=O)c2ccc(=O)[nH]c2C)cc1 | 1322712 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ccc(=O)[nH]c1C.c14ccc7cc1.C7C(C)C5.C36=O.CO4.N35 |
Cc1ccc(CC(C)NC(=O)C2(C#N)CCCC2)s1 | 1890692 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][C] | C15(C#N)CCCC1.Cc1ccc6s1.C6C4C.C35=O.N34 |
CC(C)N(C)C(=O)c1cccc(NC(=O)c2cccnc2)c1 | 1198538 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C] | c17cccc6c1.c18cccnc1.CC5C.N35C.C37=O.C48=O.N46 |
CCCCc1nnc(SCC(=O)N2CCc3ccccc3C2)n1N | 1057294 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring2][Ring1][Ring1][N] | N14CCc2ccccc2C1.c16nnc7n1N.CCCC6.C5C4=O.S57 |
Cc1csc(N(CC(F)(F)F)C(=O)Cc2c(C)noc2C)n1 | 826178 | [C][C][=C][S][C][Branch2][Ring1][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c16c(C)noc1C.Cc1csc5n1.C4C(F)(F)F.C3(=O)C6.N345 |
COC(=O)N(C)CC(=O)NCc1c(C)cc(C)cc1C | 698401 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c17c(C)cc(C)cc1C.C5C4=O.C23=O.N35C.CO2.N46.C67 |
COCCOC(C)C(=O)Nc1ccc(N)cc1C | 304696 | [C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C] | c16ccc(N)cc1C.C5(C)C2=O.C3C4.CO3.O45.N26 |
CCn1cc(C(=O)N(C)c2ccc3nc(C)[nH]c3c2)c(C(C)C)n1 | 1220435 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | c15ccc2nc(C)[nH]c2c1.n17cc6c8n1.C46=O.N45C.C8(C)C.CC7 |
Cc1ccccc1CN(C)C(=O)c1cn2ccccc2n1 | 446054 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.Cc1ccccc16.N34C.C35=O.C46 |
Cc1nc2cc(F)ccc2n1Cc1ccccc1F | 1101788 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nc2cc(F)ccc2n13.c14ccccc1F.C34 |
CCCc1cc(=O)n2nc(N3CCC(C(=O)NC)CC3)sc2n1 | 342404 | [C][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2][S][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c17cc(=O)n2nc5sc2n1.N15CCC6CC1.CCC7.C46=O.N4C |
Cc1ccc(C(=O)NCc2ccccc2)cc1-n1nnc2cccnc21 | 1680407 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | n17nnc2cccnc21.Cc1ccc5cc17.c16ccccc1.C35=O.N34.C46 |
CC(C)(C)C(NC(=O)Nc1nncs1)c1cccs1 | 629439 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | CC(C)(C)C46.c15nncs1.c16cccs1.C23=O.N24.N35 |
O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccco1 | 115324 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c14ccc6cc1.N16CCCC1=O.c15ccco1.O=C35.N34 |
CCOCCOC(=O)c1c(Br)ccc(OC)c1N | 999142 | [C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N] | c17c(Br)ccc6c1N.C4C5.C27=O.CC3.O34.O25.O6C |
CC(C)n1cnc2cc(CNC(=O)C3CCCCC3)ccc21 | 861461 | [C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17cnc2cc8ccc21.C16CCCCC1.CC7C.C46=O.C58.N45 |
CS(=O)(=O)Oc1ccc(C(=O)N2CCCC2)cc1 | 1057337 | [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c14ccc5cc1.CS(=O)(=O)O4.N13CCCC1.C35=O |
CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 | 17218 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N15CCC6CC1.c17ccc(F)cc1.CCS5(=O)=O.C36=O.N34.C47 |
CC(C)N(C(=O)Cc1cn2c(nc1=O)SCC2)C(C)C | 1173495 | [C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][S][C][C][Ring1][Branch2][C][Branch1][C][C][C] | c16cn2c(nc1=O)SCC2.C3(=O)C6.CC4C.N345.C5(C)C |
O=C(Nc1ccc(-n2ccnc2)nc1)c1cccnc1 | 376370 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc6nc1.c15cccnc1.n16ccnc1.O=C35.N34 |
Cc1noc(C)c1CNC(=O)NC1CCCCC1 | 911292 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1noc(C)c16.C15CCCCC1.C23=O.C46.N24.N35 |
CN1CCOC(C(=O)NCCc2ccc(OC3CCCC3)cc2)C1 | 1237728 | [C][N][C][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][#Branch1] | CN1CCOC8C1.c19ccc6cc1.C15CCCC1.C48=O.C7C9.N47.O56 |
Cc1n[nH]c(C)c1NC(=O)c1csc(Cc2ccccc2F)n1 | 997279 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N] | Cc1n[nH]c(C)c14.c17ccccc1F.c15csc6n1.C35=O.N34.C67 |
COCc1ccc(C(=O)N(C)Cc2ccccc2N2CCCC2)o1 | 1535423 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][O][Ring2][Ring1][Branch1] | c19ccccc16.c18ccc7o1.N16CCCC1.C37=O.N35C.CO4.C48.C59 |
CC(C)(C)n1ncc(C#N)c1NCc1cccs1 | 1263540 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | n14ncc(C#N)c13.c15cccs1.CC4(C)C.N23.C25 |
CC(C)c1nc2cc(F)ccc2n1Cc1cccc(N)c1 | 1102262 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c14nc2cc(F)ccc2n13.c15cccc(N)c1.CC4C.C35 |
COc1c(F)cc(NC(=O)CCc2ccc(C#N)cc2)cc1F | 766292 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][F] | c14c(F)cc5cc1F.c16ccc(C#N)cc1.C3(=O)CC6.CO4.N35 |
CC(Oc1ccc(F)cc1)C(=O)N1CCCCC1C | 1809851 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | c14ccc(F)cc1.N12CCCCC1C.CC3C2=O.O34 |
O=S(=O)(N1CCOCC1)N1CCC(Oc2ccccc2)CC1 | 778483 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | O=S(=O)(N1CCOCC1)N1CCC3CC1.c14ccccc1.O34 |
COC(=O)C(C)(N)c1ccc(OC(F)(F)F)cc1 | 490407 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c14ccc3cc1.C2(=O)C4(C)N.O3C(F)(F)F.CO2 |
COC(=O)CNC(=O)c1ccc(-c2ccccc2)o1 | 704795 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16ccc7o1.c17ccccc1.C3(=O)C5.C46=O.CO3.N45 |
COc1ccc(SC(C)C(=O)NCc2cscn2)cc1 | 1664338 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc8cc1.C6(C)C3=O.c17cscn1.CO4.S68.N35.C57 |
CC(=O)c1ccc(OCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1 | 161683 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17ccc2ccc(=O)oc2c1.c18ccc6cc1.C5C4=O.CC8=O.O56.O47 |
NC(=O)N1CCC2(CC1)CC(Oc1ccccc1)c1ccccc12 | 1495946 | [N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | N13CCC2(CC1)CC(O4)c1ccccc12.c14ccccc1.NC3=O |
Cc1occc1CN(C)C(=O)Nc1cccc(OCC2CCCO2)c1 | 773064 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N] | c18cccc6c1.Cc1occc1%10.C19CCCO1.N37C.C34=O.C7%10.N48.O56.C59 |
CCCn1nc(C)c(C(=O)Nc2[nH]nc(CC)c2C)c1C | 307827 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][=C][Ring1][P][C] | n16nc(C)c5c1C.c14[nH]nc7c1C.CCC6.C35=O.N34.C7C |
CC(=O)Nc1ccc(C(=O)NC2CCC(C)CC2)cc1 | 513313 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.C16CCC(C)CC1.CC3=O.C47=O.N35.N46 |
COc1cc(C)ccc1NC(=O)NCCCc1c(C)noc1C | 1277219 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14cc(C)ccc16.c17c(C)noc1C.C5CC7.C23=O.CO4.N26.N35 |
CC(=O)Nc1cc(CCC2CCCN(c3cnccn3)C2)ccn1 | 1025952 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][C][=N][Ring2][Ring1][Ring2] | c15cc8ccn1.C17CCCN6C1.c16cnccn1.CC4=O.C8C7.N45 |
NC(=O)NCC(=O)NCc1cccc(OCc2ccccn2)c1 | 622257 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | c1%10cccc6c1.c19ccccn1.C7C4=O.NC3=O.N37.N48.C8%10.O56.C59 |
C#CCNC(=O)NCCS(=O)(=O)c1ccccc1 | 671948 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5CS(=O)(=O)c1ccccc1.C#CC4.C23=O.N24.N35 |
Cc1csc(C2CCN(C(=O)COCc3nc(C)no3)CC2)n1 | 1040644 | [C][C][=C][S][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | C18CCN4CC1.Cc1csc8n1.c17nc(C)no1.C4(=O)C5.O56.C67 |
CCC(C)C(=O)Nc1cccc(CNC(=O)CC2C=CCC2)c1 | 648692 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=C][Ring1][S] | c16cccc8c1.CCC(C)C3=O.C17C=CCC1.C4(=O)C7.N36.C58.N45 |
CCOc1ccccc1OCC(=O)NC(C)(C)CC | 563543 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C] | c15ccccc16.C7(C)(C)CC.C4C2=O.CC3.O35.O46.N27 |
COc1ccc(NC(=O)NCCOCC(C)C)cc1 | 1654389 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c16ccc8cc1.C5C(C)C.C23=O.C7C4.CO6.N28.N37.O45 |
CCNC(=O)NC1(C(=O)NCc2cccc(C(N)=O)c2)CCCC1 | 1760052 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][C] | c1%11cccc%10c1.C179CCCC1.C34=O.C59=O.C%10(N)=O.CC6.N36.N47.N58.C8%11 |
Cc1nc(C(C)C)sc1C(=O)NCCNC(=O)c1ccoc1 | 884049 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | Cc1nc8sc16.c17ccoc1.C8(C)C.C26=O.C4C5.C37=O.N24.N35 |
COc1ccc(CNc2ccn(CCc3ccncc3)n2)cc1F | 1460459 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][=N][C][=C][Ring2][Ring1][Branch1][F] | c14ccc8cc1F.c16ccn7n1.c19ccncc1.C7C9.CO4.C58.N56 |
Cc1nc2ccc(F)cc2n1Cc1ccc(F)cc1 | 1101793 | [C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2ccc(F)cc2n13.c14ccc(F)cc1.C34 |
CCc1ccc(C(C)NC(=O)CN2CCOCC2(C)C)cc1 | 520254 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | N15CCOCC1(C)C.c16ccc7cc1.C3(=O)C5.C47C.CC6.N34 |
O=C(c1cc(C2CC2)nc2ccccc12)N1CCOCC(CO)C1 | 1504651 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][N][C][C][O][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2] | c14cc6nc2ccccc12.N13CCOCC5C1.O=C34.C16CC1.C5O |
CNC(=O)c1cccc(CCNCc2ccco2)c1 | 1155918 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][C][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c16cccc8c1.c17ccco1.C36=O.C8C4.CN3.N45.C57 |
Cc1noc(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)n1 | 775887 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | C16Sc2ccc(Cl)cc2NC1=O.Cc1noc5n1.C4(=O)C6.N45 |
CCC(C)C(=O)NCC(=O)Nc1ccc(Cl)cc1 | 683272 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.CCC(C)C2=O.C4C3=O.N24.N35 |
COC(=O)c1cccc(CC(=O)Nc2sc(C)cc2C(N)=O)c1 | 1735440 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c16cccc8c1.c15sc(C)cc17.C8C4=O.C36=O.C7(N)=O.CO3.N45 |
Cc1cc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)[nH]n1 | 665765 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | c17ccc(Cl)cc1.Cc1cc6[nH]n1.C157CCC1.C46=O.N45 |
CCn1nc(C)c(CN2CCCC(c3cnccn3)C2)c1C | 307743 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][C] | n15nc(C)c6c1C.N14CCCC7C1.c17cnccn1.CC5.C46 |
Cc1ccc(-c2nnc(CCC(=O)NC(C)c3cccs3)o2)cc1 | 371215 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnc6o1.C6CC4=O.c17cccs1.C57C.N45 |
COc1ccc(CNC(=O)NC2CCCN(c3ncccn3)C2)cc1 | 1820276 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.C19CCCN8C1.c18ncccn1.C45=O.CO6.C7%10.N47.N59 |
Cc1ccn2cc(C(=O)N3CCC(NS(C)(=O)=O)CC3)nc2c1 | 599024 | [C][C][C][=C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2cc7nc2c1.N14CCC6CC1.S5(C)(=O)=O.C47=O.N56 |
O=C(NCc1cccnc1Oc1ccccc1F)c1ccsc1 | 332312 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=C][S][C][=Ring1][Branch1] | c17cccnc13.c14ccccc1F.c16ccsc1.O=C26.N25.C57.O34 |
O=C(NCc1ccc(Cn2ccnc2)cc1)c1ccc2[nH]cnc2c1 | 528183 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c17ccc8cc1.n16ccnc1.O=C35.N34.C47.C68 |
CC(C)(CO)Nc1nccc2c(N)cc(Cl)cc12 | 1255573 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][Branch2] | c14nccc2c(N)cc(Cl)cc12.CC3(C)CO.N34 |
COc1c(Cl)cccc1NC(=O)C1CCCN1C(=O)C1CC1 | 1760134 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c14c5cccc1Cl.C16CCCN13.C26=O.C37=O.C17CC1.CO4.N25 |
O=C(NC1CCCN(Cc2ccccc2)C1=O)C(O)c1ccccc1 | 1466455 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCN5C1=O.c16ccccc1.c17ccccc1.O=C3C7O.N34.C56 |
O=C(NC1CC1)N1CC2OCC(=O)N(CC3CCCC3)C2C1 | 1496264 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][C][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring1][S] | N15CC2OCC(=O)N7C2C1.C18CCCC1.O=C45.C16CC1.N46.C78 |
COC(=O)c1ccc(Oc2ccc3ncccc3c2)c(N)c1 | 789263 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][N][=C][Ring2][Ring1][C] | c16ccc2ncccc2c1.c17ccc5c(N)c1.C47=O.CO4.O56 |
N#Cc1ccc(C(=O)NCC2(O)CCCc3ccccc32)nc1 | 905975 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][=C][Ring2][Ring1][Branch1] | C5C1(O)CCCc2ccccc21.N#Cc1ccc6nc1.C46=O.N45 |
Cc1csc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)n1 | 1579814 | [C][C][=C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][=Branch1] | c16nc8oc17.Cc1csc5n1.c18ccccc1.C46=O.C17CC1.N45 |
O=C(CC1=CCCCC1)N1CCC2CC(c3nccs3)OC2C1 | 1926551 | [O][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][C][Ring1][=C] | N14CCC2CC5OC2C1.O=C4CC1=CCCCC1.c15nccs1 |
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