SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)N(C(=O)Cn1ncc(=O)c2ccccc21)C1CCC1 | 1185144 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][Ring1][Ring2] | n16ncc(=O)c2ccccc21.C3(=O)C6.C15CCC1.CC4C.N345 |
COc1ccc(C)cc1CC(=O)N(C)Cc1nc2ccccc2s1 | 170851 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.c14ccc(C)cc17.C7C3=O.N35C.CO4.C56 |
CCOC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | 43505 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | c17ccc(S6(=O)=O)cc1.c18ccco1.C37=O.CC4.O34.N56.C58 |
Cc1nn(C)c(C)c1CN(CC(C)C)C(=O)C1CC1 | 449346 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1nn(C)c(C)c16.C4C(C)C.N234.C25=O.C15CC1.C36 |
COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 | 82867 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c19nc2ccccc2[nH]1.c18ccc7cc1.C5(=O)C6.C48=O.CO4.N57.S69 |
Cc1ccc(CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)c1 | 1896722 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc%10c(C)c1.N15CCN8CC1.C8C6=O.C45=O.C19CC1.C7%10.N47.N69 |
CC(C)C(CNC(=O)c1ccccc1OC(F)F)N1CCOCC1 | 564582 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc13.CC(C)C4C5.N14CCOCC1.O3C(F)F.C26=O.N25 |
CCCc1n[nH]c(C2CN(C(=O)c3ccc4c(c3)CCC4)CCO2)n1 | 1105308 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][O][Ring1][P][=N][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCC2.C18CN5CCO1.c17n[nH]c8n1.CCC7.C56=O |
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1scnc1C1CC1 | 1351604 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c14cc(F)c(F)cc15.c16scnc17.CC2=O.C36=O.C17CC1.N24.N35 |
Cc1nc2c(c(C)c1CC(=O)OC1CCCC1)c(=O)[nH]n2C | 1049465 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][C][C] | Cc1nc2c(c(C)c15)c(=O)[nH]n2C.C14CCCC1.C5C3=O.O34 |
O=C1N(CCO)c2ccc(F)cc2NC12CCCC2 | 1130697 | [O][=C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Ring1][=C][C][C][C][C][Ring1][Branch1] | O=C1N(CCO)c2ccc(F)cc2NC12CCCC2 |
Cc1ccc(OC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c(C)c1 | 741966 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | n16c(=O)[nH]c(=O)c2ccccc21.Cc1ccc5c(C)c1.C4(=O)CC6.O45 |
CC1CN(Cc2ccccc2Br)CC(C)O1 | 1624766 | [C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Branch1][C][C][O][Ring1][#C] | CC1CN3CC(C)O1.c14ccccc1Br.C34 |
CCOC(=O)CN(C)Cc1c(CC)oc2ccccc12 | 1755241 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18c7oc2ccccc12.C3(=O)C5.N56C.CC4.O34.C68.C7C |
N#CC(CC(=O)NCc1cccnc1)c1ccccc1 | 1671955 | [N][#C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC4CC2=O.c15cccnc1.c14ccccc1.N23.C35 |
CCC(C)NC(=O)COC(=O)c1ccc2nc(C)c(C)nc2c1 | 144477 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2nc(C)c(C)nc2c1.CCC6C.C4(=O)C5.C37=O.N46.O35 |
CCCNC(=O)N(Cc1ccccn1)Cc1ccco1 | 128058 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccccn1.c18ccco1.CCC4.C23=O.N356.N24.C57.C68 |
COC(=O)C1CN(Cc2c(C)nn(Cc3ccccc3)c2C)CCO1 | 1440235 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][C][C][O][Ring2][Ring1][Branch1] | c18c(C)nn7c1C.C16CN5CCO1.c19ccccc1.C46=O.CO4.C58.C79 |
Cn1cc(C(=O)NCCNC(=O)c2ccccc2O)cn1 | 758447 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring2][Ring1][Ring2] | c18ccccc1O.Cn1cc7cn1.C37=O.C5C6.C48=O.N35.N46 |
CCOC(=O)c1cc(C)nc2c1cnn2C(C)CC | 1151101 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C] | c15cc(C)nc2c1cnn26.C6(C)CC.C35=O.CC4.O34 |
Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)c1ccco1 | 103532 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1noc(C)c18.c17ccccc15.c16ccco1.C27=O.C36=O.C48.O24.N35 |
CCCN(CC1CC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C | 1850285 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | S4(=O)(=O)c1cc(S(C)(=O)=O)ccc1C.CCC2.N234.C15CC1.C35 |
COc1cc(OC)c(NC(=O)C(C)Sc2ccccn2)cc1F | 1303918 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | c14cc5c7cc1F.c18ccccn1.C3(=O)C6C.CO4.O5C.N37.S68 |
Clc1cccnc1-n1ccc(NCc2cccs2)n1 | 1352733 | [Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][N] | Clc1cccnc16.n16ccc4n1.c15cccs1.N34.C35 |
CC(=O)Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12 | 35958 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#C][Ring1][#Branch1] | c14c5oc2ccc(Cl)cc12.CC3=O.C56=O.C16CC1.N34 |
Cc1nc[nH]c1C(=O)N1CCCC1c1ccccc1 | 1757950 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc[nH]c13.N12CCCC14.c14ccccc1.C23=O |
CN(CCc1ccc(F)cc1)S(=O)(=O)c1cccnc1 | 1575896 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccnc1.c14ccc(F)cc1.CN23.C2C4 |
O=C(NCc1cccnc1)c1cc(C(=O)C2CC2)c[nH]1 | 45767 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][NH1][Ring1][#Branch2] | c18cccnc1.c15cc7c[nH]1.O=C35.C67=O.C16CC1.N34.C48 |
CC(=O)NC(CC(=O)Nc1cccc(O)c1)c1ccccc1 | 1576699 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(O)c1.C46CC3=O.c16ccccc1.CC2=O.N24.N35 |
Cc1cccn2c(CC(=O)NCc3cn4c(n3)SCC4)cnc12 | 1857531 | [C][C][=C][C][=C][N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccn2c7cnc12.c18cn2c(n1)SCC2.C7C5=O.N56.C68 |
CCc1ccc(C(=O)NC(C(N)=O)C(C)CC)o1 | 1053774 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][O][Ring1][S] | C3(C(N)=O)C(C)CC.c15ccc4o1.C24=O.CC5.N23 |
CCN(C(=O)c1ccncc1F)c1ccc(F)c(F)c1 | 1180174 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15ccncc1F.N234.C25=O.CC3 |
COC(=O)C(CNC(=O)Nc1nncs1)Cc1ccc(F)cc1 | 797241 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2(=O)C(C5)C7.c17ccc(F)cc1.c16nncs1.C34=O.CO2.N35.N46 |
C#CCOc1ccccc1C(C)OC(=O)C1CCN(C(C)=O)CC1 | 1200293 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | c16ccccc18.C17CCN3CC1.C#CC4.C58C.C27=O.C3(C)=O.O46.O25 |
COc1ccc(C(c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC | 95423 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][N][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c13ccc5cc14.c16c(O)n[nH]c1C.c17c(C)n[nH]c1O.C567.CO3.O4C |
COc1ccccc1C(C)NCC(=O)Nc1cc(C)on1 | 800496 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c13ccccc17.c16cc(C)on1.C5C2=O.C47C.CO3.N45.N26 |
COc1cc(OC)c(-c2cnnc(N)c2C(N)=O)cc1OC | 1885512 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][O][C] | c13cc4c7cc15.c17cnnc(N)c16.C6(N)=O.CO3.O4C.O5C |
CCCn1c(C)nnc1SCC(=O)c1cc(C)[nH]c1C | 1344677 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][C] | n14c5nnc1C.c13cc(C)[nH]c1C.C2C3=O.CCC4.S25 |
Cc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1 | 335695 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n16ncc2c5ncnc21.Cc1ccc6cc1.N15CCCC1 |
Cc1ccc(CNC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1 | 266178 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc%10cc1.c18ccc7s1.c19ccco1.C48=O.C59=O.C6%10.N46.N57 |
NC(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3)cn2)c1 | 362916 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cccc8c1.c15ccc6cn1.N16CCCC1.NC7=O.C48=O.N45 |
C=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1 | 1031131 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N14CCn2nc(C)nc2C1.c16ccc7cc1.C=CC5.C47=O.O56 |
CCCNC(=O)Cn1nc(C(=O)N2CCc3ccccc32)ccc1=O | 866491 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Ring1][P][=O] | N15CCc2ccccc21.n18nc7ccc1=O.C4(=O)C8.CCC6.C57=O.N46 |
CCC(NC(=O)c1cc(C)nc2ncnn12)c1ccc(C)cc1 | 1637713 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15cc(C)nc2ncnn12.c16ccc(C)cc1.CCC46.C35=O.N34 |
COc1ccc(OCC(=O)NC(C)c2ccc(C)o2)cc1 | 348942 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18ccc(C)o1.C4C3=O.C78C.CO5.O46.N37 |
COCCCNc1ncnc(Nc2cccc(Cl)c2Cl)c1N | 540224 | [C][O][C][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring1][#C][N] | c15ncnc6c1N.c17cccc(Cl)c1Cl.C3CC4.CO3.N45.N67 |
COc1cc(CC(C#N)C(=O)N2CCCCC2)ccc1O | 709916 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][O] | c14cc5ccc1O.C5C(C#N)C3=O.N13CCCCC1.CO4 |
CCC(CC)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1 | 1878572 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][Ring1][#C] | N13CCN4C(C#N)C1.CCC(CC)C3=O.c15ccccc1.C45 |
Cc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)nc1 | 134512 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][N][=C][Ring2][Ring1][Branch1] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.Cc1ccc5nc1.C46=O.N45 |
CC(CNC(=O)c1ccc(F)c(F)c1)N1CCc2ccccc21 | 1811536 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c16ccc(F)c(F)c1.CC4C5.C36=O.N35 |
Cc1c(NCC(=O)N2CCc3sccc3C2)cccc1C(N)=O | 764443 | [C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O] | N14CCc2sccc2C1.Cc1c6cccc17.C5C4=O.C7(N)=O.N56 |
CC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)c1 | 1829292 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17cccc(S5(=O)=O)c1.c16ccccc1.C4C3=O.CC7=O.N45C.N36 |
CCOC(=O)Cc1ccccc1NC(=O)c1cccc2cn[nH]c12 | 1875524 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c17cccc2cn[nH]c12.c18ccccc16.C3(=O)C8.C47=O.CC5.O35.N46 |
O=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1CCCC1 | 131858 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | n16cnc2ccccc2c1=O.N14CCCC1.O=C3C6.C5C4=O.O35 |
C#CCN1CCN(C(=O)NCCc2nc(C(C)C)no2)CC1 | 1364440 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.c17nc8no1.C#CC5.C34=O.C6C7.C8(C)C.N46 |
CCOc1ccc(OC(=O)C2CCN(c3ncccn3)CC2)cc1 | 1647282 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.C19CCN8CC1.c18ncccn1.C49=O.CC5.O56.O47 |
CN1CC(NC(=O)c2scnc2C2CC2)CCC1=O | 1354746 | [C][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][P][=O] | CN1CC4CCC1=O.c15scnc16.C35=O.C16CC1.N34 |
CC(NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccncc1 | 1624397 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cnn7c1.c17ccccc1.c15ccncc1.C3(=O)CC6.CC45.N34 |
COc1cc(C(=O)Nc2cc(C)cc(C)n2)cc(OC)c1OC | 175941 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c17cc(C)cc(C)n1.C38=O.CO4.N37.O5C.O6C |
CC(=O)Nc1ccc(OC(=O)COc2c(C)cccc2C)cc1 | 260840 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17c(C)cccc1C.c18ccc6cc1.C3(=O)C5.CC4=O.N48.O36.O57 |
Cc1c(C(=O)N(C)CCOCC2CC2)cnn1-c1ccccn1 | 1306125 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][C][=N][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1c7cnn19.c19ccccn1.C37=O.N36C.C6C4.C18CC1.O45.C58 |
NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | 399939 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.C15CCN4CC1.NC5=O |
Cc1cc(C(=O)c2ccccc2C(F)(F)F)ccn1 | 605222 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring2][Ring1][C] | Cc1cc3ccn1.c14ccccc15.C5(F)(F)F.C34=O |
COCC(C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O | 1782768 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][Ring1][N][=O] | c16c(O)nc2cc(C)ccn2c1=O.C4C5C.C36=O.CO4.N35 |
COc1ccccc1C(NC(=O)c1ccoc1C)c1nccn1C | 359516 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C] | c13ccccc17.c15ccoc1C.c16nccn1C.C467.C25=O.CO3.N24 |
O=C(NCc1nc(-c2cccs2)no1)Nc1cccc(Cl)c1 | 1636738 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c17nc8no1.c18cccs1.O=C34.N35.C57.N46 |
Cc1cc(C(=O)N2CCN(C(=O)NC(C)c3ccccc3)CC2)on1 | 933539 | [C][C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][O][N][=Ring2][Ring1][Branch2] | N14CCN5CC1.Cc1cc8on1.c19ccccc1.C48=O.C56=O.C79C.N67 |
O=C(NCc1ccccn1)c1cc(-n2cnnn2)ccc1Cl | 1621878 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c15cc7ccc1Cl.c16ccccn1.n17cnnn1.O=C35.N34.C46 |
CN(C)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1 | 926891 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1Cl.C2(=O)CC46.c16ccccc1.CN2C.C35=O.N34 |
Cc1nc(N2CCC(Cc3ccc(F)cc3)CC2)c2c(C)noc2n1 | 1156483 | [C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc4c2c(C)noc2n1.N14CCC5CC1.c16ccc(F)cc1.C56 |
COc1ccc(NS(=O)(=O)c2cc(C#N)ccc2C)cc1OC | 1050859 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1][O][C] | S5(=O)(=O)c1cc(C#N)ccc1C.c13ccc6cc14.CO3.N56.O4C |
CC(C)(C)OC(=O)N1CCCC(NC(=O)NC2C=CCCC2)C1 | 1393466 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][C][C][Ring1][=Branch1][C][Ring1][S] | N14CCCC8C1.C19C=CCCC1.CC7(C)C.C34=O.C56=O.O37.N58.N69 |
CN1CCC(C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O | 592063 | [C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O] | CN1CCC6CC1=O.N14CCN5CC1.c17cccnc1.C46=O.C57 |
O=C(COC(=O)c1ccc[nH]1)Nc1ccc(F)cc1 | 132460 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccc[nH]1.O=C3C4.C26=O.O24.N35 |
Cc1cc(C(=O)N2CCOCC2)c2cccc(Cl)c2n1 | 859260 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc4c2cccc(Cl)c2n1.N13CCOCC1.C34=O |
COCCN(CC(=O)NC1CCCCC1)C(=O)c1csnn1 | 100785 | [C][O][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | C17CCCCC1.c18csnn1.C6C2=O.C4C5.N356.C38=O.CO4.N27 |
Cc1nn(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c2ccccc12 | 1215068 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1nn5c(=O)c2ccccc12.c14ccc(Cl)cc1F.C5C3=O.N34 |
CN(C(=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C#N | 787757 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][#N] | c14ccc(Cl)c(Cl)c1.C3(C)(C)C#N.CN23.C24=O |
Cc1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O | 23510 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.c16ccccc1F.C2(=O)C3.S4(C)(=O)=O.N346.N25 |
CCOc1ccc(Br)cc1S(=O)(=O)N(C)C | 139657 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c13ccc(Br)cc1S4(=O)=O.N4(C)C.CC2.O23 |
COc1cc(C(=O)NCC(O)c2cccc(OC(C)C)c2)ccc1C | 1718559 | [C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][C] | c15cc8ccc1C.c19cccc6c1.C7C9O.C38=O.C4(C)C.CO5.N37.O46 |
NC(=O)c1ccc(CNC(=O)NCc2ccnc(OC3CCC3)c2)o1 | 1343177 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][O][Ring2][Ring1][=Branch1] | c1%12ccnc6c1.c1%10ccc%11o1.C17CCC1.NC%10=O.C45=O.C8%11.N48.N59.C9%12.O67 |
CC1CN(CCNS(=O)(=O)c2ccccc2)CC(C)O1 | 637687 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccccc1.CC1CN3CC(C)O1.C3C4.N45 |
CC(NC(=O)C1CCCC1)C(=O)N1CCCCC1 | 456749 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N13CCCCC1.CC4C3=O.C15CCCC1.C25=O.N24 |
COc1ccccc1OC(=O)CCS(=O)(=O)c1ccc(C)cc1 | 1614580 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)CCS(=O)(=O)c1ccc(C)cc1.c13ccccc14.CO3.O24 |
O=C(CSc1cc(N2CCCCC2)ncn1)NC1CCCC1 | 444643 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][N][C][C][C][C][C][Ring1][Branch1] | c17cc5ncn1.N15CCCCC1.C16CCCC1.O=C3C4.S47.N36 |
COC(=O)CN(C)C(=O)c1ccc(OC)cc1N | 1251416 | [C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N] | c16ccc4cc1N.C2(=O)C5.N35C.C36=O.CO2.O4C |
CC1CCCN(C(=O)CN(Cc2cccs2)CC(F)(F)F)C1 | 1373935 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1] | CC1CCCN3C1.c17cccs1.C6C(F)(F)F.C3(=O)C4.N456.C57 |
O=C(CSc1ncccn1)Nc1nnc(C2CCCCC2)s1 | 1599826 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c16ncccn1.c15nnc7s1.C17CCCCC1.O=C3C4.S46.N35 |
C=CC1CCN(C(=O)c2scnc2C2CC2)CC1 | 1353968 | [C][=C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S] | C=CC1CCN3CC1.c14scnc15.C34=O.C15CC1 |
COC(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccsc1 | 380040 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1] | c15ccc2c(c1)CCN24.c16ccsc1.C4(=O)C6.C35=O.CO3 |
CCOc1ccc(CC(=O)NC(C)Cc2ccco2)cc1 | 593278 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c15ccc8cc1.c17ccco1.C8C3=O.C6(C)C7.CC4.O45.N36 |
Cc1nc(C(C)(C)NC(=O)NCCc2ccccc2)sc1C | 1133836 | [C][C][N][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc7sc1C.c18ccccc1.C57(C)C.C34=O.C6C8.N35.N46 |
CN(C)c1nc(N)nc(CN2CCOC(c3ccc(F)cc3)C2)n1 | 600591 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | c15nc6nc(N)n1.N14CCOC7C1.c17ccc(F)cc1.CN5C.C46 |
Cc1ccncc1NC(=O)NCCCNC(=O)OC(C)(C)C | 1322720 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccncc19.C7CC8.C6(C)(C)C.C34=O.C25=O.N39.N47.N58.O26 |
COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C | 641092 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c12ccc3cc1S(=O)(=O)n1nc(C)cc1C.C3(C)(C)C.CO2 |
Cc1cc(NCc2c(C)cc(C)[nH]c2=O)n2ncnc2n1 | 1271211 | [C][C][C][=C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc4n2ncnc2n1.c15c(C)cc(C)[nH]c1=O.N34.C35 |
C=CCN(c1ccc(C(=O)N2CCCC2)cc1)S(C)(=O)=O | 1589317 | [C][=C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc7cc1.N13CCCC1.S5(C)(=O)=O.C=CC4.N456.C37=O |
Cc1cc(C(=O)Nc2cccnc2)cc(C)c1OCc1cccnc1 | 702613 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Ring1][S][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc7cc(C)c15.c16cccnc1.c18cccnc1.C37=O.N36.O45.C48 |
CC(c1cc(F)ccc1F)N(C)C(=O)NCc1cscn1 | 1665057 | [C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] | c17cc(F)ccc1F.c16cscn1.CC47.N24C.C23=O.N35.C56 |
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