SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)C1CCCN(C(=O)NC(C)CCC(C)(C)C)C1 | 1714076 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] | C6(C)CCC(C)(C)C.C17CCCN3C1.C27=O.C34=O.CC5.N25.N46 |
Cc1nn2ccccc2c1C(=O)NCc1ccccc1 | 1172074 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn2ccccc2c15.c16ccccc1.C35=O.N34.C46 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N | 45912 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][N][C][=Ring1][P][N] | c15c6c(C#N)c(=O)n(N)c1N.c16ccc(Cl)cc1.C35=O.CC4.O34 |
O=C(NCc1ccccc1)c1occc1COc1ccccc1 | 236479 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16occc18.c14ccccc1.O=C26.N25.C57.C38.O34 |
O=C(OCCCn1cccn1)c1csc(-c2cnccn2)n1 | 1103595 | [O][=C][Branch1][N][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c15csc7n1.c17cnccn1.n16cccn1.C4CC6.O=C35.O34 |
Cc1ccc(OCCS(=O)(=O)c2n[nH]c(N)n2)cc1 | 1778971 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C3CS(=O)(=O)c1n[nH]c(N)n1.Cc1ccc4cc1.O34 |
Cc1ccc(C(C)NC(=O)CCc2nc(-c3ccccn3)no2)cc1 | 1757852 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c16nc8no1.c18ccccn1.C4(=O)CC6.C57C.N45 |
COc1cc(C)ccc1OCC(=O)Nc1c[nH]c(=O)[nH]c1=O | 341043 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14cc(C)ccc15.c16c[nH]c(=O)[nH]c1=O.C3C2=O.CO4.O35.N26 |
Cn1ccc(CNC(=O)N2CCC(OCc3ccc(F)cc3)CC2)c1 | 1448704 | [C][N][C][=C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | N15CCC7CC1.c1%10ccc(F)cc1.Cn1ccc9c1.C45=O.C89.N48.O67.C6%10 |
CCOc1ccccc1NC(=O)c1cnc(COC)nc1N | 1886059 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][C][O][C][N][=C][Ring1][=Branch2][N] | c17cnc8nc1N.c15ccccc16.C27=O.CC3.O35.N26.C48.O4C |
NC(=O)c1ccsc1NC(=O)CCn1nnc(-c2ccccc2)n1 | 1877377 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15ccsc14.n16nnc7n1.c17ccccc1.C3(=O)CC6.NC5=O.N34 |
CCC(C)NC(=O)c1ccc(CNC(=O)C2CC2)cc1 | 1821972 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c18ccc9cc1.CCC5C.C38=O.C47=O.C17CC1.N35.C69.N46 |
C#CCNC(=O)C1OC(CCN2CCOCC2)CCC1O | 413531 | [C][#C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][O] | C16OC7CCC1O.N15CCOCC1.C#CC4.C36=O.C7C5.N34 |
N#Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1 | 378678 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc8cc1.c17cnc5s1.c16ccco1.C46=O.C78.N45 |
Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1N | 117693 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N] | c16ccc2ccccc2c1.Cc1nnc7n1N.C5C4=O.S57.N46 |
COc1ccc2c(c1)c(C(=O)N1CC(O)C1)c(C)n2C | 1934223 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][=C][C] | c14ccc2c(c1)c5c(C)n2C.N13CC(O)C1.C35=O.CO4 |
CCC(C)C(NC(N)=O)C(=O)NCC1(c2ccccc2)CCC1 | 203951 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | CCC(C)C5C4=O.c18ccccc1.C178CCC1.C3(N)=O.N35.N46.C67 |
CC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1 | 1006014 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C15C(=O)NCCN14.c16cccc(F)c1.CC3(C)CO.C2(=O)C5.N23.C46 |
C=CCNC(=O)N1CCC2CC(=O)N(C(C)C)CCC2C1 | 279528 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring1][O][C][Ring1][#C] | N14CCC2CC(=O)N6CCC2C1.C=CC5.C34=O.C6(C)C.N35 |
CCOc1ccc(N)cc1COc1cccc(C)c1 | 486098 | [C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccc(N)cc16.c15cccc(C)c1.CC2.O24.C36.O35 |
Cc1noc(CCC(=O)NCCCn2cccn2)n1 | 1198653 | [C][C][=N][O][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1noc6n1.C6CC3=O.n15cccn1.C4CC5.N34 |
Cc1ccc(OCC(=O)Nc2ccc(C)cc2N)cc1 | 329465 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][Ring2][Ring1][Ring1] | c16ccc(C)cc1N.Cc1ccc5cc1.C4C3=O.O45.N36 |
CC1CN(CC(=O)NCc2cnn(-c3ccccc3)c2)CC(C)O1 | 382826 | [C][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN5CC(C)O1.c17cnn8c1.c18ccccc1.C5C4=O.N46.C67 |
Cc1occc1CN(C)S(=O)(=O)N(C)CCC#N | 666845 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | N2(C)S(=O)(=O)N3C.Cc1occc14.C3CC#N.C24 |
Cc1cc(C)cc(-n2c(SCC(N)=O)nc3ccccc3c2=O)c1 | 77220 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1] | n15c6nc2ccccc2c1=O.Cc1cc5cc(C)c1.C4C(N)=O.S46 |
N#Cc1cc(F)ccc1NC(=O)N1CCCC1CN1CCOCC1 | 1319108 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | N#Cc1cc(F)ccc15.N13CCCC16.N14CCOCC1.C23=O.N25.C46 |
COc1ccnc(N2CCN(C(=O)c3cc(C)on3)CC2)n1 | 985550 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c15ccnc6n1.N16CCN4CC1.c17cc(C)on1.C47=O.CO5 |
Cc1cncc(C(=O)N(Cc2nnc(C)o2)C(C)(C)C)c1 | 1747714 | [C][C][=C][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1cncc6c1.c17nnc(C)o1.C5(C)(C)C.C36=O.N345.C47 |
CCN(CC1CC1)C(=O)Nc1cccc(-n2nc(C)cc2C)c1 | 959141 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17cccc9c1.n19nc(C)cc1C.N356.C18CC1.C34=O.CC5.C68.N47 |
O=C(NC(c1ccc(F)cc1)C1CCCO1)c1ccc2cc[nH]c2c1 | 766207 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.c17ccc(F)cc1.C16CCCO1.O=C35.C467.N34 |
Cc1cccc(OCCCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1 | 620407 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Branch2] | C4CCC(=O)C6C#N.c16nc2ccccc2[nH]1.Cc1cccc5c1.O45 |
N#Cc1ccc(NC(=O)CCN2CCc3cc(F)ccc3C2)cc1 | 1415362 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N15CCc2cc(F)ccc2C1.N#Cc1ccc6cc1.C4(=O)CC5.N46 |
CC(C)(C)NC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 | 1075268 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S(=O)(=O)C2CCCC2)cc1.CC5(C)C.C34=O.N35.N46 |
C#CCCN1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 | 857651 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][P] | c16cc(Cl)ccc14.N15CCN3CC1.C#CCC5.C36=O.O4C |
O=S(=O)(NCCc1ccsc1)c1ccc(C(F)(F)F)cc1 | 1660485 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | O=S3(=O)c1ccc5cc1.c14ccsc1.C5(F)(F)F.C2C4.N23 |
CCc1noc(COc2ccc(C(=O)OC(C)C)cc2)n1 | 1085689 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1] | c16ccc7cc1.c18noc9n1.C37=O.C5(C)C.CC8.C49.O46.O35 |
CC(Oc1ccccc1Cl)C(=O)NCc1ccccc1 | 125650 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Cl.c16ccccc1.CC3C2=O.O34.N25.C56 |
O=C(Nc1cccc(O)c1)c1scnc1C1CC1 | 1374947 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13cccc(O)c1.c14scnc15.O=C24.C15CC1.N23 |
COc1cccc(-c2nnc(SCC(N)=O)n2Cc2ccco2)c1 | 55669 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c13cccc8c1.c18nnc7n15.c16ccco1.C4C(N)=O.CO3.S47.C56 |
CCCN(C)S(=O)(=O)c1ccc(N)cc1C#N | 486570 | [C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N] | S3(=O)(=O)c1ccc(N)cc1C#N.CCC2.N23C |
O=C(CC1(Cn2cnnn2)CCCCC1)N1CCc2ccccc2C1 | 1720994 | [O][=C][Branch2][Ring1][Ring2][C][C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.C156CCCCC1.n14cnnn1.O=C3C5.C46 |
CC(C)(C)c1noc(CCC(=O)Nc2ccc3cn[nH]c3c2)n1 | 646461 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c15ccc2cn[nH]c2c1.c16noc7n1.C7CC4=O.CC6(C)C.N45 |
CC(C)OCc1ccc(CNC(=O)C2CC23CCOCC3)cc1 | 1216917 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C18CC12CCOCC2.c19ccc%10cc1.CC5C.C48=O.O56.C69.C7%10.N47 |
Cn1cc2ccc(F)c(C(=O)NC3CCCCC3)c2n1 | 1099406 | [C][N][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S][=N][Ring2][Ring1][Ring1] | Cn1cc2ccc(F)c6c2n1.C15CCCCC1.C46=O.N45 |
O=C(NCC1(O)CCc2ccccc21)C1CC=CCC1 | 1082221 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | C4C1(O)CCc2ccccc21.C15CC=CCC1.O=C35.N34 |
CCN(Cc1noc(C2CC2)n1)c1ccc2ccccc2c1 | 872458 | [C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16noc7n1.N345.C17CC1.CC3.C46 |
CCOC(=O)c1cnc2c(C#N)cccc2c1NCc1ccccc1 | 1793730 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][Ring1][Branch2][=C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cnc2c(C#N)cccc2c16.c18ccccc1.C37=O.CC4.O34.N56.C58 |
CN(Cc1cnc(N(C)C)nc1)C(=O)NCc1ccc2c(c1)CCC2 | 1925992 | [C][N][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c19ccc2c(c1)CCC2.c18cnc7nc1.CN35.N7(C)C.C34=O.C58.N46.C69 |
Cc1ccccc1CC(=O)N(C)CC(=O)N1CCOCC1 | 1043887 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc15.N13CCOCC1.C5C2=O.C4C3=O.N24C |
Cc1csc(C(C#N)C(=O)c2cccc(C(F)(F)F)c2)n1 | 558236 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c13cccc5c1.Cc1csc4n1.C4(C#N)C3=O.C5(F)(F)F |
Cc1ccc(-c2cc(C(=O)Nn3cnnc3)cc3sccc23)cc1 | 865652 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][=C][C][S][C][=C][C][Ring1][P][=Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c15cc4cc2sccc12.C4(=O)Nn1cnnc1.Cc1ccc5cc1 |
CCC(NCc1nc(-c2cccs2)no1)c1c(C)noc1C | 1488445 | [C][C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c16c(C)noc1C.c15nc7no1.c17cccs1.CCC36.N34.C45 |
Cc1cc(NCC(C)(C)O)ccc1Br | 425137 | [C][C][=C][C][Branch1][O][N][C][C][Branch1][C][C][Branch1][C][C][O][=C][C][=C][Ring1][N][Br] | Cc1cc3ccc1Br.C2C(C)(C)O.N23 |
Nc1nc(N2CCCC2)ncc1C(=O)Nc1nccs1 | 1711222 | [N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Nc1nc4ncc16.N14CCCC1.c15nccs1.C36=O.N35 |
Cc1csc(C2CN(Cc3cc(C)on3)CCO2)n1 | 885124 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C16CN4CCO1.Cc1csc6n1.c15cc(C)on1.C45 |
CCc1ccc(C(NCC(F)(F)F)C(N)=O)cc1 | 497018 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][C][=C][Ring1][S] | c14ccc5cc1.C25C(N)=O.C3C(F)(F)F.CC4.N23 |
C=CCN1CCN(C(=O)c2cccc(OC)c2OC)CC1 | 761044 | [C][=C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C] | c17cccc4c15.N16CCN3CC1.C=CC6.C37=O.O4C.O5C |
NC(=O)CN(C(=O)Cc1ccc(-n2cccc2)cc1)C1CCCC1 | 890175 | [N][C][=Branch1][C][=O][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c16ccc7cc1.n17cccc1.C15CCCC1.NC(=O)C4.C3(=O)C6.N345 |
O=C(CNc1cc(F)cc(F)c1)Nc1ccccc1F | 1607203 | [O][=C][Branch1][P][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cc(F)cc(F)c1.c15ccccc1F.O=C2C3.N34.N25 |
CS(=O)(=O)N1Cc2nccn2CC(COCC2CC2)C1 | 1510797 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S] | N15Cc2nccn2CC6C1.CS5(=O)=O.C17CC1.C36.O34.C47 |
Cc1cccc2nc(COc3ccccc3)cc(=O)n12 | 247235 | [C][C][=C][C][=C][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][Ring1][#C] | Cc1cccc2nc6cc(=O)n12.c15ccccc1.C46.O45 |
CC1CN(CCCNC(=O)Nc2c(F)cccc2F)CC(C)O1 | 582391 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN5CC(C)O1.c17c(F)cccc1F.C5CC6.C34=O.N36.N47 |
CN(CCO)S(=O)(=O)c1cccc(OC(F)(F)F)c1 | 496657 | [C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | S4(=O)(=O)c1cccc2c1.O2C(F)(F)F.CN34.C3CO |
Cc1oc(-c2ccccc2)nc1CC(=O)N(C)Cc1ccco1 | 1826917 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1oc7nc15.c17ccccc1.c16ccco1.C5C3=O.N34C.C46 |
CC1(C)OC(=O)C(=C2NC(=O)N(Cc3ccccc3)S2)C(=O)O1 | 82267 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Branch2][Ring1][=Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | CC1(C)OC(=O)C(=C2NC(=O)N4S2)C(=O)O1.c15ccccc1.C45 |
CC(=O)N1CCCN(C(=O)c2ccccc2Br)CC1 | 715693 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][S] | N13CCCN4CC1.c15ccccc1Br.CC3=O.C45=O |
COCC12CCCOC1CCN(S(=O)(=O)c1cn(C)cn1)C2 | 1489143 | [C][O][C][C][C][C][C][O][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | C125CCCOC1CCN4C2.S4(=O)(=O)c1cn(C)cn1.CO3.C35 |
COC(=O)c1ccc2c(=O)[nH]c(CSc3nncs3)nc2c1 | 130964 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C] | c16ccc2c(=O)[nH]c7nc2c1.c18nncs1.C46=O.CO4.C57.S58 |
N#Cc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCC2 | 169806 | [N][#C][C][=C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][C][C][Ring2][Ring1][C] | N#Cc1c2n(c(=O)n4c1=O)CCC2.c15ccc(F)cc1.C45 |
Cc1noc(C)c1CN1CCN(C(=O)NCc2ccccc2)CC1 | 565289 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | Cc1noc(C)c17.N15CCN3CC1.c18ccccc1.C34=O.C57.N46.C68 |
COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(OC)c1 | 293025 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c13ccc(S5(=O)=O)c4c1.c16ccc(F)cc1.CO3.N56.O4C |
O=C(Cc1cccs1)NC1CCCCNC1=O | 570365 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C13CCCCNC1=O.c14cccs1.O=C2C4.N23 |
COC(=O)NCc1ccc(NC(=O)C2CC2c2cccc(F)c2)cc1 | 1018834 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c1%10cccc(F)c1.C18CC1%10.C34=O.C58=O.CO3.N46.C69.N57 |
CCOC(=O)C(O)c1c(F)ccc(Br)c1F | 1098286 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] | c14c(F)ccc(Br)c1F.C2(=O)C4O.CC3.O23 |
COc1cc(OC)cc(-c2cc(C(=O)N3CCCCC3)ccn2)c1 | 879239 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cc6cc8c1.c18cc7ccn1.N14CCCCC1.C47=O.CO5.O6C |
CN(CC1CC1)C(=O)Cn1cnc2c(cnn2C)c1=O | 675979 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n15cnc2c(cnn2C)c1=O.C3(=O)C5.CN34.C16CC1.C46 |
CCNC(=O)N1CCc2ccc(NC(=O)COc3cc(C)on3)cc21 | 1020736 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N15CCc2ccc%10cc21.c18cc(C)on1.C6(=O)C7.C45=O.CC9.N49.N6%10.O78 |
Cn1c(=O)c2c(N3CCCCC3)ccnc2n(C)c1=O | 359921 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(=O)c2c4ccnc2n(C)c1=O.N14CCCCC1 |
Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21 | 308599 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)n(C)c2ncccc21.Cc1nn(C)c(C)c14.C3(=O)C5.N34 |
COc1ccc(CN2C(=O)C(=O)c3ccc(F)cc32)cc1 | 321462 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | C5N1C(=O)C(=O)c2ccc(F)cc21.c14ccc5cc1.CO4 |
COCCc1cc(NC(=O)c2cccc(-c3ccoc3)c2)n(C)n1 | 1357047 | [C][O][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c18cc6n(C)n1.c17cccc9c1.c19ccoc1.C5C8.C47=O.CO5.N46 |
Cc1n[nH]c2c1C(c1ccco1)C(C(N)=O)=C(N)O2 | 819782 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][O][Ring1][#C] | Cc1n[nH]c2c1C(c1ccco1)C(C(N)=O)=C(N)O2 |
CC(C)OCCCNC(=O)c1nn(C)c2c1CCc1sccc1-2 | 345507 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | c17nn(C)c2c1CCc1sccc1-2.C5CC6.CC4C.C37=O.O45.N36 |
CCn1nnnc1-c1cccc(C(=O)Nc2ccc(C)c(C)c2)c1 | 542933 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][P] | c14ccc(C)c(C)c1.c17cccc5c1.n16nnnc17.C35=O.CC6.N34 |
Fc1ccc(CNCCc2ccc(-n3cccn3)cc2)cc1F | 1094566 | [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | Fc1ccc6cc1F.c17ccc8cc1.n18cccn1.C5C7.C46.N45 |
NC(=O)COC(=O)C1(c2cccc(F)c2)CCC1 | 575614 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c16cccc(F)c1.C156CCC1.NC(=O)C4.C35=O.O34 |
Cc1ccc(C(=O)c2ccccc2C(=O)NCC(=O)N(C)C)cc1C | 407455 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.c17ccccc18.C5C4=O.C67=O.C38=O.N4(C)C.N35 |
Cc1nc2c(c(C)c1CC(=O)NCCc1ccccn1)c(=O)[nH]n2C | 941863 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Branch1][C] | Cc1nc2c(c(C)c16)c(=O)[nH]n2C.c15ccccn1.C6C3=O.C4C5.N34 |
CN1CCN(C(=O)c2ccnc(-c3cccc4c3OCC4)c2)CC1 | 1571197 | [C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c17cccc2c1OCC2.CN1CCN5CC1.c16ccnc7c1.C56=O |
COC(=O)CNc1cc(C(=O)N(C)C)ccc1C | 1717225 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][C] | c15cc6ccc1C.C2(=O)C4.C36=O.N3(C)C.CO2.N45 |
O=C(NCc1nnc(-c2ccccc2)s1)N1CCOCC1C1CC1 | 1365091 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N14CCOCC17.c16nnc8s1.c18ccccc1.O=C34.C17CC1.N35.C56 |
Cc1ccc2c(Cn3nnc(-c4ccsc4)n3)cc(=O)oc2c1C | 1778908 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc2c6cc(=O)oc2c1C.n15nnc7n1.c17ccsc1.C56 |
CNC(=O)COC1COC2(CCN(C(=O)c3cnc(C)cn3)C2)C1 | 853053 | [C][N][C][=Branch1][C][=O][C][O][C][C][O][C][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][C] | C17COC2(CCN5C2)C1.c18cnc(C)cn1.C4(=O)C6.C58=O.CN4.O67 |
COc1ccc(C)cc1NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 809463 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2[nH]c(=O)[nH]c2c1.c14ccc(C)cc16.C5CC3=O.CO4.N56.N37 |
Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N(C)C)cc1 | 1599149 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)cc1.C3(CC(C)C)C2=O.N2(C)C.N34 |
CNC(=O)C1CCCCN1C(=O)c1cc(F)cc(F)c1 | 449709 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.C14CCCCN13.C24=O.C35=O.CN2 |
Cc1cc(C(=O)N2CCC(c3nn(C)c4ncccc34)CC2)cs1 | 237388 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] | c17nn(C)c2ncccc12.N15CCC7CC1.Cc1cc6cs1.C56=O |
NC(=O)c1cnc(N2CCCC(C(=O)NCC3CC3)C2)c(Cl)c1 | 744305 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c18cnc6c(Cl)c1.N16CCCC7C1.NC8=O.C47=O.C19CC1.N45.C59 |
Cn1ccnc1C(NC(=O)N1CCC(C(N)=O)CC1)c1ccccc1 | 1667487 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCC5CC1.Cn1ccnc16.c17ccccc1.C467.C23=O.C5(N)=O.N24 |
CC(=O)NCc1cccc(NC(=O)C2CCCCC2)c1 | 1835014 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.C17CCCCC1.CC3=O.C47=O.N35.C58.N46 |
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