SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-n2cc(CNC(=O)c3ccc(F)cc3)nn2)cc1 | 1301748 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c17ccc(F)cc1.n19cc8nn1.C47=O.CO5.C68.N46 |
N#CCC(=O)Nc1nc2ccc3ccccc3c2s1 | 455294 | [N][#C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][=N] | c15nc2ccc3ccccc3c2s1.N#CCC4=O.N45 |
COc1cc(NC(=O)c2ncccc2C)ccc1N | 728572 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][N] | c14cc5ccc1N.c16ncccc1C.C36=O.CO4.N35 |
COc1ccc(CC(=O)Nc2ccc(OC)c3ncccc23)cc1 | 282663 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc6c2ncccc12.c15ccc8cc1.C8C4=O.CO5.N47.O6C |
NC(=O)c1cn(CC(=O)NC2CCCCC2)nc1-c1ccccc1 | 891416 | [N][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cn6nc17.C14CCCCC1.c17ccccc1.C6C3=O.NC5=O.N34 |
CN1C(=O)CCC(C(=O)OCCc2ccccc2)C1c1cnn(C)c1 | 1206152 | [C][N][C][=Branch1][C][=O][C][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | CN1C(=O)CCC5C17.c16ccccc1.c17cnn(C)c1.C35=O.C4C6.O34 |
COc1ccc(-c2cnc(Oc3cccc(NC(C)=O)c3)nc2)cc1 | 48245 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][N][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.c19cnc5nc1.c17cccc8c1.C4(C)=O.CO6.O57.N48 |
Cc1ccc(C(C)NC(=O)C2CC(=O)N(C3CC3)C2)o1 | 647809 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][O][Ring2][Ring1][Ring1] | C16CC(=O)N8C1.Cc1ccc7o1.C57C.C46=O.C18CC1.N45 |
CCCCCOCC(=O)Nc1ccc(C)c(N)c1 | 488468 | [C][C][C][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(C)c(N)c1.CCCCC3.C4C2=O.O34.N25 |
CCCC(CC(=O)OC)c1ccc2c(c1)OCCO2 | 553355 | [C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.CCCC4CC3=O.O3C |
Cc1ccn(Cc2coc(-c3ccccc3)n2)c(=O)c1 | 989013 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1] | Cc1ccn4c(=O)c1.c15coc6n1.c16ccccc1.C45 |
CCN(CC)S(=O)(=O)CCNC(=O)N(C)C(C)C | 1291622 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C] | S7(=O)(=O)CC5.N347.C12=O.N26C.C6(C)C.CC3.C4C.N15 |
O=C(c1ccccc1-n1cnnn1)N1CCC(Nc2ccccc2)C1 | 1136166 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c16ccccc17.N13CCC5C1.c14ccccc1.n17cnnn1.O=C36.N45 |
CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cnc(C(C)(C)C)nc1 | 1682922 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c18ccc2c(c1)OCO2.c16cnc7nc1.C7(C)(C)C.CN35.C34=O.C58.N46 |
NC(=O)c1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCC2)nc1 | 852703 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch1] | c16ccc5nc1.c18ccc(F)cc1.C17CCCC1.NC6=O.C35=O.C478.N34 |
N#Cc1cccnc1NCC(=O)NCCc1ccccc1 | 809040 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1cccnc15.c16ccccc1.C3C2=O.C4C6.N35.N24 |
O=C(CCSc1ccccc1F)N(CCO)C1CC1 | 469876 | [O][=C][Branch1][=N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1] | c16ccccc1F.O=C2CC4.N235.C3CO.C15CC1.S46 |
CCOC(=O)C1=C(C)N(c2cc(C)on2)C(=O)NC1c1ccccc1 | 247199 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)C1=C(C)N5C(=O)NC16.c15cc(C)on1.c16ccccc1.CC4.O34 |
O=C(c1c[nH]c(=O)cn1)N1CCCCC1CCc1ccc(O)cc1 | 753677 | [O][=C][Branch1][N][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13c[nH]c(=O)cn1.N12CCCCC14.c15ccc(O)cc1.O=C23.C4C5 |
Cc1cc2c(N)cccc2c(C(=O)Nc2ccncc2)n1 | 1531129 | [C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc2c(N)cccc2c5n1.c14ccncc1.C35=O.N34 |
CC(Cc1c(F)cccc1F)NC(=O)Nc1cnn(CC(N)=O)c1 | 882907 | [C][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2] | c17c(F)cccc1F.c15cnn6c1.CC4C7.C6C(N)=O.C23=O.N24.N35 |
CCC(C)C(C)NS(=O)(=O)c1ccc(=O)[nH]c1 | 572844 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | S3(=O)(=O)c1ccc(=O)[nH]c1.CCC(C)C2C.N23 |
CC1Cc2ccccc2N1S(=O)(=O)c1ccccc1C#N | 1792605 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S3(=O)(=O)c1ccccc1C#N.CC1Cc2ccccc2N13 |
O=C(NCc1ccc(CN2CCCC2=O)cc1)c1ccc(F)c(F)c1 | 1223499 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c17ccc8cc1.N16CCCC1=O.O=C35.N34.C47.C68 |
CCCCn1nnc(CO)c1-c1ccc(Cl)cc1 | 1677812 | [C][C][C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n12nnc3c14.c14ccc(Cl)cc1.CCCC2.C3O |
COC(=O)c1ccc(-c2nc[nH]c2-c2cccnc2)cc1 | 1054289 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc5cc1.c15nc[nH]c16.c16cccnc1.C34=O.CO3 |
CC(C)NC(=O)COC(=O)c1sccc1C(C)C | 741366 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C] | c16sccc17.C3(=O)C4.CC5C.C26=O.C7(C)C.N35.O24 |
Cc1cc(N2CCC(O)(c3ccccc3)CC2)n2nc(C)c(C)c2n1 | 1033660 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc4n2nc(C)c(C)c2n1.N14CCC5(O)CC1.c15ccccc1 |
CC(Cc1ccc(O)cc1)N(C)C(=O)NCc1ncn(C)n1 | 1743639 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c17ccc(O)cc1.c16ncn(C)n1.CC4C7.N24C.C23=O.N35.C56 |
N#Cc1ccc(OC(=O)CCNC(=O)c2ccc(F)cc2Cl)cc1 | 565989 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5cc1.c17ccc(F)cc1Cl.C3(=O)CC6.C47=O.O35.N46 |
Cc1cnc2n(c1=O)C(CC(=O)NC(C)(C)C)CS2 | 261463 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][#C] | Cc1cnc2n(c1=O)C(CC3=O)CS2.C4(C)(C)C.N34 |
CCOC(=O)CCC(C)NC(=O)c1cscc1C | 1362780 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C] | C2(=O)CCC5C.c16cscc1C.C36=O.CC4.O24.N35 |
CCNC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1 | 1842408 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2] | c17cc2c(C)nn(C)c2s1.C3(=O)C6C.C47=O.CC5.N35.N46 |
O=C(c1ccn(-c2cccc(Cl)c2)n1)N1CCCC(O)C1 | 1896464 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][N][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c15cccc(Cl)c1.N13CCCC(O)C1.c14ccn5n1.O=C34 |
CC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC1CC1 | 97255 | [C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17cc2c(s1)CCCCC2.CC5C4=O.C37=O.C16CC1.O35.N46 |
CC(=O)C(NC(=O)CSc1ccccc1O)C(C)C | 716878 | [C][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | CC(=O)C3C(C)C.c15ccccc1O.C2(=O)C4.N23.S45 |
NC(=O)c1ccccc1NC(=O)c1ccnc2ccccc12 | 1875271 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16ccnc2ccccc12.c15ccccc14.NC5=O.C36=O.N34 |
O=C(Cc1ccsc1)NCCc1c[nH]c2ccccc12 | 166022 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15ccsc1.O=C3C5.C4C6.N34 |
O=C(Nc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F | 65648 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F] | c15c(F)c(F)c(F)c(F)c1F.c14ccc2c(c1)OCO2.O=C35.N34 |
COC(=O)c1cccn1C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 | 1689354 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C] | C17CCN4CC1.c16ccc(=O)[nH]c1.c15cccn17.C35=O.C46=O.CO3 |
Cc1ccc(CN(Cc2ccco2)C(=O)Cn2ccccc2=O)s1 | 927012 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][S][Ring2][Ring1][#Branch1] | n16ccccc1=O.Cc1ccc7s1.c18ccco1.C3(=O)C6.N345.C47.C58 |
CN(C)C(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1 | 118509 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.C3(=O)C4.CN3C.C25=O.O24 |
CCC1CCCCN1C(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1 | 1561042 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][NH1][Ring1][=N] | c16c(C)nn(C)c1C.C15CCCCN13.c14cc6n[nH]1.C34=O.CC5 |
O=C(Cc1cnn(-c2ccccc2)c1)OCC(=O)c1ccc[nH]1 | 365111 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] | c16cnn7c1.c17ccccc1.c15ccc[nH]1.O=C3C6.C4C5=O.O34 |
CN(Cc1cscn1)C(=O)c1ccc(Cl)cc1N | 1824446 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N] | c14ccc(Cl)cc1N.c15cscn1.CN23.C24=O.C35 |
Cc1ccc(CN2CC(C(=O)NCCO)CC2=O)cc1 | 1576857 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.N16CC5CC1=O.C35=O.C4CO.C67.N34 |
O=C(Cn1ccccc1=O)NCCC1=CCCCC1 | 388163 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C3CC1=CCCCC1.n14ccccc1=O.O=C2C4.N23 |
Cc1cc(C)n2ncc(-c3noc(CNc4ccc(C#N)cc4)n3)c2n1 | 1702680 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=Branch2] | Cc1cc(C)n2ncc8c2n1.c16ccc(C#N)cc1.c18noc7n1.C57.N56 |
O=C(Nc1c(-c2cccc(F)c2)nc2ccccn12)c1ccco1 | 456184 | [O][=C][Branch2][Ring1][N][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14c6nc2ccccn12.c16cccc(F)c1.c15ccco1.O=C35.N34 |
Cc1cccc(CN(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CC2)c1 | 1830322 | [C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2] | c16ccc(F)c8c1.Cc1cccc9c1.N357.C34=O.C8(N)=O.C17CC1.C59.N46 |
Cc1csc(CN(C)C(=O)c2ccc(-c3cscn3)cc2)n1 | 1299145 | [C][C][=C][S][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Branch1] | c16ccc8cc1.Cc1csc7n1.c18cscn1.N45C.C46=O.C57 |
Cn1cnnc1CCNC(=O)c1ncoc1-c1cccs1 | 1695162 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cn1cnnc15.c14ncoc16.c16cccs1.C5C3.C24=O.N23 |
N#Cc1cc2c(n(Cc3ccco3)c1=O)CCNC2 | 451904 | [N][#C][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O][C][C][N][C][Ring1][#C] | N#Cc1cc2c(n4c1=O)CCNC2.c15ccco1.C45 |
CCCCN1CCc2ccc(NC(=O)COC)cc21 | 1368242 | [C][C][C][C][N][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][Ring1][N][Ring1][#C] | N15CCc2ccc6cc21.CCCC5.C3(=O)C4.N36.O4C |
Cc1ccc(-c2ccnc(NCC3(Cn4cccn4)CC3)n2)c(C)n1 | 979345 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=Branch2][=N][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1ccc%10c(C)n1.c1%10ccnc6n1.n17cccn1.C189CC1.N56.C58.C79 |
COc1ccc(C(=O)NCc2cccc(Cn3ccnc3)c2)nn1 | 1181917 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][N][=N][Ring2][Ring1][=Branch1] | c15ccc7nn1.c19cccc%10c1.n18ccnc1.C47=O.CO5.N46.C69.C8%10 |
COc1ccc(C)cc1-n1ccc(C(=O)NC(C(N)=O)C(C)(C)C)n1 | 1728839 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][S] | c13ccc(C)cc16.C4(C(N)=O)C(C)(C)C.n16ccc5n1.C25=O.CO3.N24 |
O=C(NCCc1ccccc1)c1cnc2ccsc2c1 | 1503588 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15cnc2ccsc2c1.c16ccccc1.O=C35.C4C6.N34 |
CC(C)(C)CC(=O)NCC(=O)Nc1cccc(N2CCOCC2)c1 | 744712 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N] | CC(C)(C)CC3=O.c16cccc7c1.N17CCOCC1.C5C4=O.N35.N46 |
C=CCNC(=O)c1c(-c2ccc3c(c2)CCCC3)cnnc1N | 1139547 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][N][=C][Ring1][S][N] | c17ccc2c(c1)CCCC2.c16c7cnnc1N.C=CC5.C46=O.N45 |
Cc1cccc(NC(=O)C2CC(=O)N(C3CCOCC3)C2)c1 | 1398449 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.C16CC(=O)N7C1.C17CCOCC1.C46=O.N45 |
O=C1C(NCc2ccc(F)c(F)c2)CCCN1Cc1ccccc1 | 1338687 | [O][=C][C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C4CCCN15.c16ccc(F)c(F)c1.c17ccccc1.N34.C36.C57 |
CCOC(C)C(=O)Nc1ncn(Cc2ccccc2)n1 | 806837 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] | c16ncn7n1.c18ccccc1.C5(C)C3=O.CC4.O45.N36.C78 |
COCCN(C)C(=O)c1cnc(-c2ccc3c(c2)OCO3)s1 | 969713 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][=C] | c18ccc2c(c1)OCO2.c17cnc8s1.C5C6.N46C.C47=O.CO5 |
CNC(=O)Cn1cc(NC2CCC(C)CC2)cn1 | 494246 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=N][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][=N] | C15CCC(C)CC1.n16cc4cn1.C3(=O)C6.CN3.N45 |
O=C(Nc1nnc(C2CC2)s1)NC1CCCC(C(F)(F)F)C1 | 1649287 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | C16CCCC7C1.c15nnc8s1.C7(F)(F)F.O=C34.C18CC1.N35.N46 |
CCN(CC)c1cc(-c2cccnc2)nc(-c2cccnc2)n1 | 48306 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15cc6nc7n1.c16cccnc1.c17cccnc1.N345.CC3.C4C |
COCCCC1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1 | 1158885 | [C][O][C][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C16CCCN3C1.c15n[nH]c(C)c1C.C3(=O)CC5.C4CC6.CO4 |
O=C(Nc1ccccc1C(=O)NC1CC1)c1cc2ccccc2o1 | 117595 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.c15ccccc18.O=C37.C48=O.C16CC1.N35.N46 |
Nc1cccnc1C(=O)OC(C(=O)N1CCCCC1)c1ccccc1 | 1466712 | [N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cccnc15.N13CCCCC1.c16ccccc1.C46C3=O.C25=O.O24 |
CCCCCCNC(=O)Cc1nc2ccc(N)cc2o1 | 1885641 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15nc2ccc(N)cc2o1.CCCCCC4.C3(=O)C5.N34 |
Cc1ccnc(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n1 | 1009659 | [C][C][=C][C][=N][C][Branch2][Ring1][N][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | Cc1ccnc6n1.C17CCN4CC1.C5(C)(C)C.N67C.C34=O.O35 |
CCc1ccc(C(=O)N(C)C2(C(=O)OC)CCCCC2)o1 | 1324634 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | C157CCCCC1.c18ccc6o1.C46=O.N45C.C37=O.CC8.O3C |
CNC(=O)COC(=O)C(C)(C)c1ccc(Cl)cc1 | 769755 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C2(=O)C5(C)C.C3(=O)C4.CN3.O24 |
CCc1nnsc1C(=O)NC(C)Cc1ccco1 | 1634488 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c15nnsc14.c16ccco1.C3(C)C6.C24=O.CC5.N23 |
CN(Cc1cccc(C#N)c1)C(=O)CCc1nc(-c2ccco2)no1 | 1068755 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16cccc(C#N)c1.c15nc7no1.C3(=O)CC5.c17ccco1.CN34.C46 |
CCCS(=O)(=O)N1CCN(c2cc(OC)nc(C)n2)CC1 | 225001 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][C][C][=N][Ring1][=Branch2][C][C][Ring1][#C] | c15cc3nc(C)n1.N14CCN5CC1.CCCS4(=O)=O.O3C |
CCNC(=O)NC(C)(C)c1ccc(F)cc1Cl | 1061490 | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.C56(C)C.C23=O.CC4.N24.N35 |
CN(C(=O)CSc1nc(-c2ccccc2)c[nH]1)C1CC1 | 669418 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][C][C][Ring1][Ring1] | c16nc7c[nH]1.c17ccccc1.C3(=O)C4.CN35.C15CC1.S46 |
CCC(CNS(=O)(=O)N(C)C)Oc1ccccc1C | 1076534 | [C][C][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | N4S(=O)(=O)N(C)C.c13ccccc1C.CCC2C4.O23 |
O=C1COC2CN(c3ccccc3)CC2N1Cc1cccnc1 | 1496235 | [O][=C][C][O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][N][Ring1][#C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1COC2CN4CC2N15.c14ccccc1.c16cccnc1.C56 |
CC1COCCN1C(=O)NCCCC1CCCC1 | 1895985 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1] | CC1COCCN12.C15CCCC1.C4CC5.C23=O.N34 |
Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NCCCO | 1553171 | [C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O] | Cc1nn6nc15.c16cccc(Cl)c1.C4CCO.C35=O.N34 |
C#CCCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)CC1 | 692485 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][C][Ring1][S] | N14CCN3CC1.c15cc6[nH]n1.C#CCC4.C35=O.C6(C)C |
COCc1noc(CCNC(=O)c2cc(C)nc3c(C)cccc23)n1 | 1238968 | [C][O][C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | c17cc(C)nc2c(C)cccc12.c18noc9n1.C9C6.C47=O.CO5.C58.N46 |
Cc1n[nH]cc1CNCC1(c2ccccc2)CCOCC1 | 1551631 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C157CCOCC1.Cc1n[nH]cc16.c17ccccc1.C36.N34.C45 |
CCc1nc2ccc(NC(=O)CCCc3ccncc3)cc2[nH]1 | 223185 | [C][C][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1] | c16nc2ccc5cc2[nH]1.C4(=O)CCC7.c17ccncc1.CC6.N45 |
COc1cccc(NC(=O)NCCCC(C)(C)C2OCCO2)c1 | 1079365 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c15cccc7c1.C6CCC8(C)C.C18OCCO1.C34=O.CO5.N37.N46 |
CCOC(=O)c1sc2nc(C)nc(NCC(=O)NC)c2c1C | 260358 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][N][C][=C][Ring1][=N][C][=Ring1][S][C] | c18sc2nc(C)nc7c2c1C.C6C4=O.C38=O.CC5.O35.N67.N4C |
Cc1cc(C(=O)N(C)c2nc3ccccc3o2)cc(=O)[nH]1 | 1552484 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | c15nc2ccccc2o1.Cc1cc6cc(=O)[nH]1.C46=O.N45C |
CN(Cc1nc2ccccc2s1)S(C)(=O)=O | 959930 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c15nc2ccccc2s1.S4(C)(=O)=O.CN34.C35 |
O=C1N(c2cccnc2)CCC12CCCN(c1ncc(F)cn1)C2 | 1750917 | [O][=C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][O][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][=N] | O=C1N4CCC12CCCN3C2.c13ncc(F)cn1.c14cccnc1 |
Cc1ccc(C(=O)COCC(F)(F)C(F)F)c(C)c1 | 489101 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.C3C(F)(F)C(F)F.C4(=O)C2.O23 |
COc1cccc(NCc2ccc(OC)c(F)c2)n1 | 1263929 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=N][Ring1][P] | c17ccc4c(F)c1.c13cccc6n1.CO3.N56.C57.O4C |
COc1ccc(S(=O)(=O)CCNC(=O)c2cccs2)cc1 | 865611 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S(=O)(=O)CC5)cc1.c16cccs1.C36=O.CO4.N35 |
O=C(Cn1nc2n(c1=O)CCCCC2)NC12CC3CC(CC(C3)C1)C2 | 262055 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | n16nc2n(c1=O)CCCCC2.C125CC3CC(CC(C3)C1)C2.O=C4C6.N45 |
CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(Cl)c1 | 1602345 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16nc7no1.c17ccccc1.CN34.C35=O.C46 |
CCc1ccc(C(=O)N(C)C(C(N)=O)c2cccc(F)c2)o1 | 992597 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] | c17cccc(F)c1.c16ccc5o1.C47C(N)=O.C35=O.N34C.CC6 |
COc1ccc2c(C(=O)NCc3ccc(C)o3)cc(=O)oc2c1 | 541543 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2c7cc(=O)oc2c1.c18ccc(C)o1.C47=O.CO5.N46.C68 |
O=C(CN1CCc2ccccc2C1)NCCc1ccccc1 | 467949 | [O][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCc2ccccc2C1.c16ccccc1.O=C3C4.C5C6.N35 |
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