SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCc1cc(C(=O)NCC2CN(C(C)=O)CCO2)cs1 | 919919 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][O][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | C17CN4CCO1.c18cc6cs1.CCC8.C36=O.C4(C)=O.N35.C57 |
CCS(=O)(=O)N(C)C(C)c1ccccc1Cl | 864127 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.CCS3(=O)=O.N23C.C24C |
COCCN(CC(=O)N(C)C)C(=O)c1cccc(OC)c1 | 560290 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18cccc5c1.C7C2=O.C4C6.N367.N2(C)C.C38=O.CO4.O5C |
CC(C)NC(=O)Nc1ccccc1NC(=O)c1cc(C2CC2)[nH]n1 | 1001914 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c17ccccc18.c19cc%10[nH]n1.CC6C.C34=O.C59=O.C1%10CC1.N36.N47.N58 |
Cc1nc(-c2cccc(NC(=O)NCc3ccoc3)c2)oc1C | 1845102 | [C][C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][S][O][C][=Ring2][Ring1][Branch1][C] | Cc1nc9oc1C.c19cccc7c1.c18ccoc1.C45=O.N47.N56.C68 |
Cc1nc2cc(NC(=O)C(C)NC(N)=O)ccc2o1 | 1804770 | [C][C][=N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C] | Cc1nc2cc6ccc2o1.C3(=O)C5C.C4(N)=O.N36.N45 |
Cc1cnc(CNC(=O)Nc2c(C)nn(C(C)C)c2C)s1 | 1106669 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][S][Ring2][Ring1][Ring2] | c16c(C)nn7c1C.Cc1cnc8s1.C34=O.C7(C)C.C58.N35.N46 |
C=CCN(CC=C)C(=O)c1cc(C2CC2)nc2onc(C)c12 | 1192321 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][C][C][C][Ring1][=N][=Ring1][=Branch1] | c16cc7nc2onc(C)c12.C=CC4.N345.C5C=C.C36=O.C17CC1 |
O=C(c1cccnc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 | 29863 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c16cccc(Cl)c1.c15cccnc1.O=C35.C46=O |
CCc1sc(C(=O)N(C)Cc2cc(C(=O)OC)c(C)o2)cc1C | 740904 | [C][C][C][S][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][Ring1][#Branch2][=C][C][=Ring2][Ring1][Ring2][C] | c18sc6cc1C.c19cc7c(C)o1.C46=O.N45C.C37=O.CC8.C59.O3C |
CC(C)c1cc(NC2CCCCNC2=O)n2nccc2n1 | 1038356 | [C][C][Branch1][C][C][C][C][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][C] | c15cc3n2nccc2n1.C14CCCCNC1=O.CC5C.N34 |
COc1ccccc1NCC(=O)Nc1ccc(CC#N)cc1 | 275576 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c13ccccc15.c16ccc7cc1.C4C2=O.C7C#N.CO3.N45.N26 |
c1cnc(Nc2nc(C3CCCN3c3ncccn3)cs2)nc1 | 1029521 | [C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | c1cnc4nc1.c15nc7cs1.C17CCCN16.c16ncccn1.N45 |
N#Cc1ccccc1OCCn1c(-c2cccnc2)noc1=O | 946593 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | N#Cc1ccccc14.n15c6noc1=O.c16cccnc1.C3C5.O34 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCO | 68233 | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][O] | c16c(Cl)cccc1Cl.Cc1onc6c15.C35=O.C4CO.N34 |
COc1ncccc1CNC(C)c1cnc(C)s1 | 1385643 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c12ncccc16.c15cnc(C)s1.C45C.CO2.C36.N34 |
CN(C(=O)c1cc2ccc(Cl)cc2[nH]1)c1nccs1 | 924347 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=N][C][=C][S][Ring1][Branch1] | c15cc2ccc(Cl)cc2[nH]1.c14nccs1.CN34.C35=O |
OCc1ccc2oc(CCOc3ccccc3)nc2c1 | 1083991 | [O][C][C][=C][C][=C][O][C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C] | c17ccc2oc6nc2c1.c15ccccc1.C6C4.OC7.O45 |
Cc1ccccc1NC(=O)NCc1nc(-c2ccccc2)no1 | 99457 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1ccccc16.c17nc8no1.c18ccccc1.C34=O.N36.N45.C57 |
Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1C | 313310 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S][C] | Cc1ccc(S3(=O)=O)cc1C.N13CCC(O)CC1 |
O=C(CCSc1ccccn1)N1CCCC1Cc1ccccc1 | 1294149 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.N12CCCC14.c15ccccc1.O=C2CC3.S36.C45 |
O=C(NCc1ccco1)C1=Nc2ccccc2S(=O)(=O)N1 | 280555 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N] | O=C3C1=Nc2ccccc2S(=O)(=O)N1.c15ccco1.N34.C45 |
CCOc1ccc(SCC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1 | 1044564 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)CC(=O)N2.c16ccc9cc1.C7C4=O.CC5.O56.S79.N48 |
COCCCNC(=O)c1cccc(NC(=O)C2CCCC2)c1 | 1717501 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c19cccc7c1.C18CCCC1.C5CC6.C39=O.C48=O.CO5.N36.N47 |
CC(=O)NCCNC(=O)NCCNC(=O)c1ccccc1Cl | 1655303 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c1%10ccccc1Cl.CC2=O.C6C7.C34=O.C8C9.C5%10=O.N26.N37.N48.N59 |
Cc1sc(-c2ccco2)nc1C(=O)N1CCCC(O)C1 | 459914 | [C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | Cc1sc5nc14.N13CCCC(O)C1.c15ccco1.C34=O |
COCCNC(=O)c1ccc(Cl)c(NC(=O)c2cccnc2)c1 | 981380 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S] | c18ccc(Cl)c7c1.c19cccnc1.C5C6.C38=O.C49=O.CO5.N36.N47 |
O=C(NC1CCCCCC1)C1CC(=O)N(c2ccccc2)C1 | 1771486 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C14CCCCCC1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
COc1cc(C)c(CN2CCOC3(CCC3)C2)cc1OC | 1446222 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][=C][Ring1][P][O][C] | c14cc(C)c7cc15.N16CCOC2(CCC2)C1.CO4.C67.O5C |
O=C(NC1CCCCC1)c1cc(-c2cccnc2)on1 | 337936 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | C14CCCCC1.c15cc6on1.c16cccnc1.O=C35.N34 |
CNC(=O)C1CCCN(c2cnn(Cc3ccccc3)c(=O)c2)C1 | 877174 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][Ring2][Ring1][Ring2] | c15cnn7c(=O)c1.C16CCCN5C1.c18ccccc1.C46=O.CN4.C78 |
CC(=O)c1ccc(C#CCNC(=O)CCn2ccc(=O)[nH]c2=O)cc1 | 1522162 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc(C#CC4)cc1.n16ccc(=O)[nH]c1=O.C3(=O)CC6.CC5=O.N34 |
CCCN(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1 | 608615 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c18ccccc1.N14CCCC1.C7C4=O.CCC5.N256.C23=O.C68.N37 |
CNC(=O)COC(=O)CSc1ccc2c(c1)CCC2 | 379191 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)CCC2.C4(=O)C5.C3(=O)C6.CN4.O35.S67 |
CC(C)(C)Oc1cc(CNC(=O)c2cccc(NC(N)=O)c2)ccn1 | 1434563 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c16cc%10ccn1.c19cccc8c1.CC5(C)C.C39=O.C4(N)=O.O56.C7%10.N37.N48 |
CC(c1ccccc1)N(C)C(=O)Cn1nnc(-c2cccs2)n1 | 826485 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccccc1.n15nnc7n1.c17cccs1.C3(=O)C5.CC46.N34C |
CC(=O)Nc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1 | 58802 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring1][P] | c17ccc(=O)n(C)n1.c15ccc6cc1.CC3=O.C47=O.N35.N46 |
Cc1nc(C)c(C(=O)NCCCS(=O)(=O)c2ccccc2)s1 | 1862559 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | C4CCS(=O)(=O)c1ccccc1.Cc1nc(C)c5s1.C35=O.N34 |
CC(=O)NC(C)(C)c1noc(C(C)Oc2ccccc2C#N)n1 | 1039913 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring1][S] | c15ccccc1C#N.c17noc8n1.C67(C)C.CC3=O.C48C.N36.O45 |
Cc1nn(C)cc1C(=O)N(C)C(C)Cc1ccc(Cl)cc1 | 1118870 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nn(C)cc14.c15ccc(Cl)cc1.C3(C)C5.C24=O.N23C |
CNC(=O)C1CCCN1C(=O)C(N)c1ccccc1 | 494905 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCN13.c15ccccc1.C3(=O)C5N.C24=O.CN2 |
COc1ccc(C)cc1NC(=O)CCC1CCCO1 | 1631374 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1] | c13ccc(C)cc14.C2(=O)CC5.C15CCCO1.CO3.N24 |
COc1cc2nc(C3CCCC3)oc(=O)c2cc1OC | 1782102 | [C][O][C][=C][C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][O][C] | c14cc2nc6oc(=O)c2cc15.C16CCCC1.CO4.O5C |
CCc1ccc(C(C)NC(=O)c2cnc(C)cn2)cc1 | 1637735 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c15cnc(C)cn1.C47C.C35=O.CC6.N34 |
CC(C)CCNC(=O)Nc1ccc(OCC(=O)N(C)C)cc1 | 1109539 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N] | c18ccc6cc1.CC(C)CC7.C5C4=O.C23=O.N4(C)C.N27.N38.O56 |
O=C(CCc1cnn(-c2ccccc2)c1)Nc1nc2c(s1)CCC2 | 385468 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c14nc2c(s1)CCC2.c15cnn6c1.c16ccccc1.O=C3CC5.N34 |
COc1ncccc1C(=O)Nc1ccc(F)cc1F | 5491 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c13ncccc15.C25=O.CO3.N24 |
Cc1nccc(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)n1 | 1106007 | [C][C][=N][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][=Branch2][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | Cc1nccc5n1.N14CCCC7C1.c17cc6[nH]n1.C6(F)(F)F.C45=O |
O=C(NCCc1ccc(O)cc1)c1cc2c(nc3sccn32)s1 | 749099 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][O][N][=C][S][C][=C][N][Ring1][Branch1][Ring1][Branch2][S][Ring1][O] | c16cc2c(nc3sccn32)s1.c17ccc(O)cc1.O=C46.C5C7.N45 |
N#CCn1ccc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | 1014739 | [N][#C][C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | n15ccc4n1.c16ccccc1.c17ccccc1.C3(=O)C67.N#CC5.N34 |
O=C(Cn1cc2c(n1)CCCC2)Nc1ccc(Cl)cc1 | 1772537 | [O][=C][Branch1][P][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15cc2c(n1)CCCC2.c14ccc(Cl)cc1.O=C3C5.N34 |
Cc1c(CCC(=O)N2CCOc3cccc(F)c32)cnn1C | 1373803 | [C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C] | N14CCOc2cccc(F)c21.Cc1c5cnn1C.C5CC4=O |
CCc1cc(-c2c(CCOC)noc2N)ccc1OC | 555126 | [C][C][C][=C][C][Branch1][#C][C][C][Branch1][Branch1][C][C][O][C][=N][O][C][=Ring1][=Branch2][N][=C][C][=C][Ring1][S][O][C] | c16cc7ccc14.c17c5noc1N.C5C3.CC6.O3C.O4C |
Cc1cccc(C)c1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C | 135798 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C] | C125CCC(C)(C(=O)O1)C2(C)C.Cc1cccc(C)c14.C35=O.N34 |
CN(C(=O)c1ccn2ccnc2c1)c1ccc2c(c1)OCO2 | 1465198 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccn2ccnc2c1.c14ccc2c(c1)OCO2.CN34.C35=O |
O=C(CSc1n[nH]c(=O)n1-c1ccccc1)c1ccc(Cl)cc1 | 7602 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15n[nH]c(=O)n14.c13ccc(Cl)cc1.c14ccccc1.O=C3C2.S25 |
Brc1cccc(OCC2CCCO2)c1 | 1618695 | [Br][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N] | Brc1cccc4c1.C15CCCO1.O34.C35 |
CC(=O)Nc1nnc(CCOc2ccccc2)s1 | 1745885 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | c16nnc7s1.c15ccccc1.CC3=O.C7C4.N36.O45 |
COc1ncc(C)cc1NC(=O)NCCCc1c(C)noc1C | 1277362 | [C][O][C][=N][C][=C][Branch1][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] | c14ncc(C)cc16.c17c(C)noc1C.C5CC7.C23=O.CO4.N26.N35 |
CCc1nc(NC(=O)CCCCNC(N)=O)sc1C | 1666686 | [C][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O][S][C][=Ring1][S][C] | c16nc5sc1C.C2(=O)CCCC4.C3(N)=O.CC6.N25.N34 |
Cc1cnn(CCC(=O)N2CCCC(n3cccn3)C2)c1 | 934409 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][C][=Ring2][Ring1][Ring2] | N14CCCC6C1.Cc1cnn5c1.C5CC4=O.n16cccn1 |
Cc1cc(C)n(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)n1 | 1706481 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O][N][=Ring2][Ring1][#Branch1] | C127CCCC1N(C)C(=O)CC2.Cc1cc(C)n6n1.C6CC4=O.N45.C57 |
Cc1ccc(C)c(CSc2nnnn2C2CCOCC2)c1 | 942864 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c4c1.c16nnnn15.C15CCOCC1.C34.S36 |
CC(=O)Nc1cc(NC(=O)C2CCCCC2)ccc1C | 1783609 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C] | c15cc6ccc1C.C17CCCCC1.CC3=O.C47=O.N35.N46 |
CC(C)Nc1cccc(F)c1NCc1noc(C2CC2)n1 | 1540509 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c15cccc(F)c16.c17noc8n1.CC3C.C18CC1.N35.N46.C47 |
C=CCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1 | 64419 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | c16ccc5cc1.S4(C)(=O)=O.C=CC3.C26=O.N45C.N23 |
CCCC(NC(=O)CC(C)(C)C)c1nnc2ccccn12 | 813297 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15nnc2ccccn12.C3(=O)CC(C)(C)C.CCCC45.N34 |
O=S(=O)(N1CCOCC1)N1CCCC(c2ccccn2)C1 | 1873421 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | O=S(=O)(N1CCOCC1)N1CCCC3C1.c13ccccn1 |
COc1ccc(CN(C)C(=O)c2ccccc2SC)c(OC)c1 | 161265 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc8c5c1.c17ccccc19.N36C.C37=O.CO4.C68.S9C.O5C |
CC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1 | 447584 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)CCC(=O)N2.c19ccc8cc1.CC4=O.C58=O.N46.C69.N57 |
Cc1ccncc1NC(=O)Cc1cccc(OCC#N)c1 | 1734368 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | Cc1ccncc15.c16cccc4c1.C2(=O)C6.C3C#N.N25.O34 |
CN(Cc1cccc(C#N)c1)C(=O)Nc1nnc(C(C)(C)C)s1 | 773768 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | c17cccc(C#N)c1.c15nnc6s1.C6(C)(C)C.CN24.C23=O.C47.N35 |
CC(NCc1ccc(OC(F)(F)F)cc1)C(=O)NC(C)(C)C | 745934 | [C][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c17ccc3cc1.CC4C2=O.O3C(F)(F)F.C6(C)(C)C.N45.C57.N26 |
CCC1CCc2sc(C(=O)NCc3nncn3CC)cc2C1 | 601953 | [C][C][C][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2] | C19CCc2sc6cc2C1.c18nncn17.C46=O.CC9.N45.C58.C7C |
CCc1ccc(S(=O)(=O)NC(C)C2CC2)cc1N | 1813543 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][N] | c16ccc(S4(=O)=O)cc1N.C35C.C15CC1.CC6.N34 |
CC(=O)Nc1cc(NCc2cccnc2C)ccc1F | 1351184 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][F] | c15cc6ccc1F.c17cccnc1C.CC3=O.N35.N46.C47 |
CN1C(=O)CC(C(=O)NCc2ccccc2)C1c1cccs1 | 1176542 | [C][N][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1] | CN1C(=O)CC5C17.c16ccccc1.c17cccs1.C35=O.N34.C46 |
CCC(=O)Nc1cc2c(cc1OC)C(c1ncnn1CC)CC(=O)N2 | 1683229 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][=N][C][=N][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c15cc2c(cc14)C(c1ncnn16)CC(=O)N2.CCC3=O.N35.O4C.C6C |
COc1ccc(OC)c2c1CCN(CCC#N)C2=O | 786890 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][Branch1][Branch1][C][C][C][#N][C][Ring1][#Branch2][=O] | c13ccc4c2c1CCN5C2=O.C5CC#N.CO3.O4C |
CCC(C)Oc1cc(C(=O)C(C#N)c2nc(C)cs2)ccn1 | 1538995 | [C][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][C][=N][Ring1][P] | c14cc5ccn1.C5(=O)C6C#N.c16nc(C)cs1.CCC3C.O34 |
CCN(c1ccncc1)S(=O)(=O)c1cccc(F)c1F | 1219099 | [C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cccc(F)c1F.c14ccncc1.N234.CC2 |
CC1CCN(C(=O)c2c[nH]nc2-c2ccccc2Cl)CC1 | 1292606 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Ring2] | CC1CCN3CC1.c15ccccc1Cl.c14c[nH]nc15.C34=O |
CN(C(=O)c1ccccc1Cl)C(C#N)c1ccc(F)cc1 | 713026 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc1Cl.c15ccc(F)cc1.C35C#N.CN23.C24=O |
O=C1CCc2cc(OC(=O)c3cccc4ncccc34)ccc2N1 | 1051446 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2cc6ccc2N1.c17cccc2ncccc12.C57=O.O56 |
Cc1n[nH]c2ncc(C(=O)Nc3ccc(-c4nccs4)cc3)cc12 | 1233620 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1n[nH]c2ncc7cc12.c16ccc8cc1.c18nccs1.C57=O.N56 |
CC1CN(C(=O)c2ccc(Cn3cccn3)o2)CC(C)O1 | 396813 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CC(C)O1.c15ccc7o1.n16cccn1.C45=O.C67 |
COc1cc(OC)cc(-c2cc3[nH]c4c(c(=O)n3n2)CCCC4)c1 | 120468 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c17cc2[nH]c3c(c(=O)n2n1)CCCC3.c15cc6cc7c1.CO5.O6C |
CCOC(=O)CNC(=O)c1cn(C)c2ccccc12 | 491555 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cn(C)c2ccccc12.C3(=O)C6.C47=O.CC5.O35.N46 |
CCOC(=O)c1nn(-c2nc3ccccc3[nH]2)c(N)c1C#N | 1531945 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][N][=C][Ring1][#C][C][#N] | c16nn7c(N)c1C#N.c17nc2ccccc2[nH]1.C46=O.CC5.O45 |
O=C(Nc1cccn2nc(C3CCC3)nc12)c1cccs1 | 875073 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c15cccn2nc7nc12.c16cccs1.C17CCC1.O=C46.N45 |
CC(C)CCC(=O)N(C)Cc1nccn1C(F)F | 529993 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | CC(C)CCC2=O.c15nccn14.N23C.C4(F)F.C35 |
Cc1ccc(CN2CC(Oc3cccnc3)C3OCCCC32)o1 | 1926452 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][S][O][Ring2][Ring1][=Branch1] | N16CC4C2OCCCC21.Cc1ccc7o1.c15cccnc1.C67.O45 |
CCOC(=O)CCN(C(=O)Nc1nncs1)C1CC1 | 672966 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | C2(=O)CC6.c17nncs1.N368.C34=O.C18CC1.CC5.O25.N47 |
Cc1cc(Cl)ccc1S(=O)(=O)N1CCC(OCC(C)C)CC1 | 1271367 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O] | Cc1cc(Cl)ccc1S4(=O)=O.N14CCC3CC1.C2C(C)C.O23 |
CCOCCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1 | 1611549 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | C17CCN3CC1.C3(=O)C(C)(C)C.C5CC6.C27=O.CC4.O45.N26 |
CC(C)CCOC(=O)C1CCN(C(=O)N(C)C)CC1 | 818358 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | C16CCN3CC1.CC(C)CC5.C26=O.C34=O.N4(C)C.O25 |
CC(NC(=O)N1CCC2(C1)OCCO2)c1cccc(N2CCCC2)c1 | 1730559 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | N14CCC2(C1)OCCO2.c17cccc6c1.N16CCCC1.CC57.C34=O.N35 |
COc1ccc(NC(=O)N2CCSc3ccccc32)cc1OC | 339378 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | N15CCSc2ccccc21.c16ccc8cc17.C45=O.CO6.N48.O7C |
COC(=O)CCCc1ccc2c(c1)ncn2C1CC1 | 1583992 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14ccc2c(c1)ncn25.C3(=O)CCC4.C15CC1.CO3 |
O=C(NCCCn1ccnc1)c1nc(-c2cccc3[nH]ccc23)no1 | 1785593 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][O][Ring1][=C] | c18cccc2[nH]ccc12.c16nc8no1.n17ccnc1.C5CC7.O=C46.N45 |
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