SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(C)NC(=O)CCn2c(C)csc2=O)cc1F | 1306967 | [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][S][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc6cc1F.n15c(C)csc1=O.C3(=O)CC5.C46C.N34 |
COc1ccccc1S(=O)(=O)NC(C)COc1cccc(C)c1 | 741162 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c13ccccc1S6(=O)=O.c14cccc(C)c1.C5(C)C2.CO3.N56.O24 |
CCc1nc(CC(=O)NCCc2cccc(C(=O)NC)c2)cs1 | 1716176 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][Branch1] | c19cccc6c1.c17nc8cs1.C8C3=O.C5C9.C46=O.CC7.N35.N4C |
CC1(C)C(Cc2cc(CO)on2)CC1NC(=O)C1CC1 | 919372 | [C][C][Branch1][C][C][C][Branch1][=N][C][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | CC1(C)C4CC18.c16cc7on1.C35=O.C15CC1.C68.C7O.N34 |
CNC(=O)Cc1ccc(NC(=O)NC(C)c2ccncc2)cc1 | 1187545 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c19ccncc1.C3(=O)C8.C45=O.C69C.CN3.N47.N56 |
O=C(NCc1cc[nH]n1)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 | 988335 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c17ccc(F)c(S5(=O)=O)c1.c18cc[nH]n1.O=C37.C16CC1.N34.C48.N56 |
CC(C)N1CCOC(CC(=O)NCCC(=O)Nc2ccccc2)C1 | 1572606 | [C][C][Branch1][C][C][N][C][C][O][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | N15CCOC8C1.c17ccccc1.C6CC4=O.C8C3=O.CC5C.N36.N47 |
Cc1nc(-c2ccsc2)sc1C(=O)C(C#N)c1ccccn1 | 557302 | [C][C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc5sc13.C3(=O)C4C#N.c14ccccn1.c15ccsc1 |
CC(C)(C)c1nnnn1CC(=O)c1sccc1Br | 689161 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c14nnnn13.c12sccc1Br.CC4(C)C.C3C2=O |
Cc1ccc(C(O)CNC(=O)Cc2ccc(F)cc2)cc1 | 556598 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16ccc(F)cc1.C5(O)C4.C3(=O)C6.N34 |
O=C1COc2ccc(NC(=O)c3cscn3)cc2N1 | 823335 | [O][=C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][C] | O=C1COc2ccc5cc2N1.c16cscn1.C46=O.N45 |
CCOC(=O)CNC(=O)NCc1cccc2c1OCO2 | 675250 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c19cccc2c1OCO2.C3(=O)C7.C45=O.CC6.O36.N47.N58.C89 |
Cc1nn(C)c(C)c1CC(=O)NCCNC(=O)C1CC1 | 692589 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1nn(C)c(C)c17.C7C2=O.C4C5.C36=O.C16CC1.N24.N35 |
CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC | 78240 | [C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C] | c17nnc8n16.c18ccc(Cl)cc1.C3(=O)C5.CC4.N34.S57.C6C |
Cn1cnnc1S(=O)(=O)Cc1cccc(Cl)c1 | 602304 | [C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cn1cnnc1S(=O)(=O)C2.c12cccc(Cl)c1 |
CC1CCCCC1NC(=O)CCNC(=O)c1ccc(Cl)cc1 | 106299 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC1CCCCC15.c16ccc(Cl)cc1.C2(=O)CC4.C36=O.N25.N34 |
CN(CC(=O)NCCc1cc(F)cc(F)c1)c1ccc(C#N)cn1 | 932741 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c16cc(F)cc(F)c1.c15ccc(C#N)cn1.C3C2=O.CN35.C4C6.N24 |
CC1CCCN1C(=O)c1ccc(C#CCCO)cn1 | 834729 | [C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=N][Ring1][O] | c13ccc(C#CCCO)cn1.CC1CCCN12.C23=O |
CC(NC(=O)NC1CC1)c1ccc(Br)cc1 | 389042 | [C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.CC46.C23=O.C15CC1.N24.N35 |
CCOc1ccccc1CNC(=O)C1CCCN1C(C)=O | 736850 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O] | c15ccccc18.C17CCCN13.C27=O.C3(C)=O.CC4.O45.C68.N26 |
Cn1cc(N2CCCC(NC(=O)N3CC4CCCCC4C3)C2)cn1 | 1216512 | [C][N][C][=C][Branch2][Ring1][#C][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1] | N16CC2CCCCC2C1.N17CCCC8C1.Cn1cc7cn1.C56=O.N58 |
COC(=O)c1ncn(CC(=O)Nc2nc3ccc(C)cc3s2)n1 | 1122514 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][=Ring2][Ring1][Ring1] | c16nc2ccc(C)cc2s1.c17ncn8n1.C8C5=O.C47=O.CO4.N56 |
CC(C)COc1ccc(-n2nnc(C#N)c2C2CCC2)cc1 | 839911 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P] | n15nnc(C#N)c16.c14ccc5cc1.CC(C)C3.C16CCC1.O34 |
O=S1(=O)N=C(NCC2CCC2)c2ccccc21 | 454422 | [O][=S][=Branch1][C][=O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | O=S1(=O)N=C(N3)c2ccccc21.C14CCC1.C34 |
CCOC(=O)c1noc(C(=O)NCc2ccncc2)c1N | 1137770 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c17noc8c1N.c19ccncc1.C37=O.C48=O.CC5.O35.N46.C69 |
COc1ccc(Cl)cc1-c1nc(CC(=O)Nc2ccccc2)no1 | 288199 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C] | c14ccc(Cl)cc17.c17nc6no1.c15ccccc1.C6C3=O.CO4.N35 |
Cc1cc(C)cc(CCNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1 | 1711891 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Branch2] | c16cc2c([nH]c1=O)CCCC2=O.Cc1cc7cc(C)c1.C7C5.C46=O.N45 |
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1nnc(C2CC2)s1 | 1825048 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c17ccc2c(c1)OCCO2.c16nnc8s1.CN35.C34=O.C18CC1.C57.N46 |
CN(C)c1cc(C(=O)Nc2ccccc2N2CCOC2=O)ccn1 | 1870704 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=N][Ring2][Ring1][Branch1] | c14cc6ccn1.c15ccccc17.N17CCOC1=O.CN4C.C36=O.N35 |
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC(C)(C)C(N)=O | 779015 | [C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O] | Cc1nc6sc15.c16ccc(Cl)cc1.C4(C)(C)C(N)=O.C35=O.N34 |
CCOC(=O)C1CCN(C(=O)c2cc(C)nc(SC)n2)CC1 | 1820908 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=Branch2][C][C][Ring1][P] | c16cc(C)nc8n1.C17CCN4CC1.C37=O.C46=O.CC5.O35.S8C |
CCc1noc(C2CCCN(C(=O)c3ccc(C)o3)C2)n1 | 549349 | [C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C17CCCN4C1.c16noc7n1.c15ccc(C)o1.C45=O.CC6 |
Cc1noc(C(C)Oc2ccc(F)c(Cl)c2)n1 | 954287 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][S] | c14ccc(F)c(Cl)c1.Cc1noc5n1.C35C.O34 |
CC(O)(CNC(=O)c1ccc(-n2ccnn2)cc1)c1cccs1 | 1357502 | [C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc7cc1.CC6(O)C4.n17ccnn1.c16cccs1.C35=O.N34 |
CC(NC(=O)c1ccco1)C(=O)Oc1ccc(NC(=O)C2CC2)cc1 | 728059 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c16ccc8cc1.CC7C3=O.c19ccco1.C49=O.C5%10=O.C1%10CC1.N47.O36.N58 |
COCCN(CCC#N)C(=O)c1cnc(C2CCCO2)s1 | 1735419 | [C][O][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c17cnc8s1.C18CCCO1.C6CC#N.C4C5.N356.C37=O.CO4 |
CCn1c(-c2cccc(N)c2)nc2cc(F)ccc21 | 489813 | [C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][P] | n13c4nc2cc(F)ccc21.c14cccc(N)c1.CC3 |
O=C(C(c1ccccc1)N1Cc2ccccc2C1=O)N1CCOCC1 | 1776186 | [O][=C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][O][C][C][Ring1][=Branch1] | N14Cc2ccccc2C1=O.c15ccccc1.N13CCOCC1.O=C3C45 |
N#Cc1nc(-c2cccc3ccccc23)oc1N1CCOCC1 | 35042 | [N][#C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc2ccccc12.N#Cc1nc5oc14.N14CCOCC1 |
Cc1nccn1-c1ncccc1NC(=O)c1ccc(F)c(F)c1 | 546576 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15ncccc13.Cc1nccn15.C24=O.N23 |
CCOC(=O)c1cc(S(=O)(=O)N2CCCCC2C)cn1C | 142632 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][#C][C] | c16cc(S5(=O)=O)cn1C.N15CCCCC1C.C36=O.CC4.O34 |
NC(=O)c1ccc(C(=O)Nc2cccc(F)c2)cn1 | 688878 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][S] | c15ccc6cn1.c14cccc(F)c1.NC5=O.C36=O.N34 |
CCc1nn(C)c(NC(=O)c2cc(C(C)C)no2)c1C | 307618 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][Ring1][P][C] | c16nn(C)c4c1C.c15cc7no1.C35=O.C7(C)C.CC6.N34 |
Cc1[nH]ccc1C(=O)NC1CN(S(C)(=O)=O)CC1C1CC1 | 1417357 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | C14CN3CC1C1CC1.Cc1[nH]ccc15.S3(C)(=O)=O.C25=O.N24 |
CS(=O)(=O)N1CCC2OCCCC2(COc2ncccc2F)C1 | 1489299 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][Branch1][N][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1] | N15CCC2OCCCC26C1.c14ncccc1F.CS5(=O)=O.C36.O34 |
Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1 | 945365 | [C][C][=N][O][C][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17ccc2c(c1)CCC2.C18CCN5CC1.Cc1noc8n1.C56=O.N67 |
Cc1ccc(NC(=O)C2CSc3ncc(C)c(=O)n3C2)c(C)c1 | 1398795 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C16CSc2ncc(C)c(=O)n2C1.Cc1ccc5c(C)c1.C46=O.N45 |
COc1ccc(C(NC(=O)Cn2cccnc2=O)C2CC2)cc1 | 446552 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.n16cccnc1=O.C3(=O)C6.C578.C17CC1.CO4.N35 |
N#Cc1ccnc(SCC(=O)NCCC2CCCCC2)c1 | 1234299 | [N][#C][C][=C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1ccnc7c1.C16CCCCC1.C5C3=O.C4C6.S57.N34 |
Cc1cccc(C)c1-n1nc(C(C)(C)O)c(=O)cc1C | 1722449 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Ring1][O][C] | n13nc2c(=O)cc1C.Cc1cccc(C)c13.C2(C)(C)O |
Cc1cccc(NC(=O)C(C)Oc2cccc(N)c2)c1 | 554386 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c15cccc(N)c1.C3(=O)C4C.N36.O45 |
COc1ccc(CC2Oc3cc(N)ccc3NC2=O)cc1Cl | 845953 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][Cl] | C15Oc2cc(N)ccc2NC1=O.c14ccc6cc1Cl.CO4.C56 |
Nc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)CC2)n[nH]1 | 887307 | [N][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][S][=N][NH1][Ring2][Ring1][#Branch1] | N15CCCC2(C=Cc3ccccc3O2)CC1.Nc1nc6n[nH]1.C56=O |
Cc1cc(C)n(CC2CCN(C(=O)C3CC3)CC2)n1 | 836924 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][N][=Ring2][Ring1][C] | Cc1cc(C)n6n1.C17CCN4CC1.C45=O.C15CC1.C67 |
O=C(c1ccc(-n2cncn2)nc1)N(Cc1cccs1)C1CC1 | 1190229 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16ccc8nc1.n18cncn1.c17cccs1.O=C36.N345.C15CC1.C47 |
COc1cc(C(C)=O)ccc1OC(=O)c1ccn(C)c(=O)c1 | 1062930 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | c13cc5ccc14.c16ccn(C)c(=O)c1.C5(C)=O.C26=O.CO3.O24 |
CCc1nnc(NC(=O)c2cc(C(C)C)nc(N(C)C)n2)s1 | 1499398 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][S][Ring2][Ring1][Ring2] | c16cc8nc5n1.c17nnc4s1.C36=O.C8(C)C.N5(C)C.CC7.N34 |
CCC1CN(C(=O)c2cn(-c3ccccc3)nn2)CCO1 | 413204 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][O][Ring2][Ring1][Ring1] | C16CN4CCO1.c15cn7nn1.c17ccccc1.C45=O.CC6 |
C[S+]([O-])c1ccc(C(=O)Nc2ncc(-c3ccccc3)s2)cc1 | 740224 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C[S+]([O-])c1ccc6cc1.c15ncc7s1.c17ccccc1.C46=O.N45 |
CCOC(=O)C1(O)CCN(C(=O)CCCc2cccs2)CC1 | 1567784 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P] | C16(O)CCN4CC1.C4(=O)CCC7.c17cccs1.C36=O.CC5.O35 |
CCOC(=O)N1CCN(C(C)C(=O)c2ccc(N)cc2)CC1 | 973249 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCN6CC1.c17ccc(N)cc1.C6(C)C7=O.C34=O.CC5.O35 |
O=C(OCC(=O)N1CCCC1)C(O)c1ccc(Br)cc1 | 997915 | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.O=C2C5O.N13CCCC1.C4C3=O.O24 |
CC1CN(CC(=O)Nc2cc(Cl)ccc2C#N)CC(C)O1 | 1790012 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c15cc(Cl)ccc1C#N.CC1CN4CC(C)O1.C4C3=O.N35 |
CN(C(=O)c1ccc(-c2ccncc2)[nH]c1=O)C1CCCCCC1 | 890670 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][C][C][C][C][C][C][Ring1][#Branch1] | c15ccc6[nH]c1=O.C14CCCCCC1.c16ccncc1.CN34.C35=O |
Cc1cc(OC(C)C)ccc1NC(=O)c1scnc1C | 655520 | [C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | Cc1cc4ccc15.c16scnc1C.C3(C)C.C26=O.O34.N25 |
COCc1cccc(C(=O)NCC2Cc3ccccc3O2)c1 | 992740 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | C18Cc2ccccc2O1.c19cccc7c1.C47=O.CO5.C59.N46.C68 |
CCOC(=O)COC(=O)c1csc(-c2ccc(F)cc2)n1 | 1535836 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c18ccc(F)cc1.c17csc8n1.C3(=O)C6.C47=O.CC5.O35.O46 |
CC1CCCN(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)C1 | 282840 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cc2cc(Cl)ccc2oc1=O.CC1CCCN4C1 |
Cc1cccc(NC(=O)C(C)Sc2nnnn2C)c1 | 97876 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1cccc5c1.c16nnnn1C.C3(=O)C4C.N35.S46 |
CCOC(=O)c1ccc2c(c1)n(CC(=O)OC)c(=O)c(=O)n2CC | 262083 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=C][C][C] | c16ccc2c(c1)n7c(=O)c(=O)n28.C7C4=O.C36=O.CC5.O35.O4C.C8C |
CC1CC2CN(S(=O)(=O)c3ccccc3F)CCC2O1 | 1490281 | [C][C][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][S][O][Ring2][Ring1][Ring1] | CC1CC2CN4CCC2O1.S4(=O)(=O)c1ccccc1F |
CCn1cc(NC(=O)NCCN2CCCc3ccccc32)cn1 | 771710 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | N17CCCc2ccccc21.n19cc8cn1.C45=O.C6C7.CC9.N48.N56 |
CN(C)C(=O)c1cc(OC2CC2)c(C(=O)N(C)C)cn1 | 1475211 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][Ring1][#C] | c17cc6c8cn1.CN3C.C37=O.C15CC1.C48=O.N4(C)C.O56 |
O=C(c1ccco1)N1CCCn2nc(-c3cccs3)cc2C1 | 871498 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][C][Ring1][#C] | N14CCCn2nc6cc2C1.c15ccco1.c16cccs1.O=C45 |
CCC(Sc1ccc(C#N)c(C(F)(F)F)c1)C(N)=O | 1485591 | [C][C][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][Branch1][C][N][=O] | c14ccc(C#N)c3c1.CCC2C(N)=O.C3(F)(F)F.S24 |
O=C(CCOCC(F)(F)F)N1CCCC1c1nc2ccccc2[nH]1 | 1827790 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.N13CCCC16.O=C3CC4.C5C(F)(F)F.O45 |
CC(C)N(C(=O)c1ccc2ccccc2n1)C1CCC1 | 1185366 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] | c16ccc2ccccc2n1.C15CCC1.CC4C.N345.C36=O |
O=C1CCCN1CCCNc1nc(-c2ccccc2)no1 | 350114 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | O=C1CCCN15.c14nc6no1.c16ccccc1.C5CC3.N34 |
COCc1cccc(-c2nc(CC(=O)Nc3ccc(C)cc3)no2)c1 | 1063249 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c18cccc9c1.c16ccc(C)cc1.c19nc7no1.C7C4=O.CO5.C58.N46 |
COC(=O)NC1c2ccccc2Oc2ccc(OC)cc21 | 38539 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][S] | N4C1c2ccccc2Oc2ccc5cc21.C34=O.CO3.O5C |
CCc1onc(C)c1NC(=O)Nc1ccc(OC2CCOC2)cc1 | 1327904 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N] | c19onc(C)c17.c18ccc6cc1.C15CCOC1.C34=O.CC9.N37.N48.O56 |
Cc1ccc(F)c(OCc2ccc(S(=O)(=O)N(C)C)o2)c1 | 1178626 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][O][=C][Ring2][Ring1][Ring2] | c16ccc(S5(=O)=O)o1.Cc1ccc(F)c4c1.N5(C)C.O34.C36 |
Cc1ccc(NC(=O)NCc2cnn(Cc3ccccc3)c2)cc1F | 1227351 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc7cc1F.c19cnn8c1.c1%10ccccc1.C45=O.N47.N56.C69.C8%10 |
CNc1cc(C(=O)N2CCC(OCc3ccccc3)CC2)ccn1 | 1035333 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][C][=N][Ring2][Ring1][=Branch1] | c17cc8ccn1.N14CCC6CC1.c19ccccc1.C48=O.CN7.O56.C59 |
O=C(NCc1ccncc1)NCC1(c2ccccc2)CCCC1 | 744487 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | c18ccncc1.C179CCCC1.c19ccccc1.O=C34.N35.C58.N46.C67 |
CCOC1CCCN(C(=O)c2cc(N)cn2CC)C1 | 569588 | [C][C][O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][S] | C15CCCN3C1.c16cc(N)cn17.C36=O.CC4.O45.C7C |
CC(=O)NC(C)C1NCCc2c(Br)cccc21 | 1529814 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | C4(C)C1NCCc2c(Br)cccc21.CC3=O.N34 |
O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(F)c(F)c1 | 448641 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.c16cccc5c1.c14cnccn1.O=C37.N36.O45 |
Cc1cnn(C2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)c1 | 935687 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring1][#C][C][=Ring2][Ring1][Ring2] | C16CCCN4C1.c15ccc(=O)[nH]c1.Cc1cnn6c1.C45=O |
COc1ccc(-c2cc(C(=O)N3CCCCC3)ccn2)cn1 | 1570704 | [C][O][C][=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][=N][Ring2][Ring1][Ring2] | c15ccc7cn1.c17cc6ccn1.N14CCCCC1.C46=O.CO5 |
Cc1ccc(S(=O)(=O)N2CCN(CCO)C(=O)C2)cc1F | 1463302 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc(S3(=O)=O)cc1F.N13CCN4C(=O)C1.C4CO |
Cc1ncc(C(=O)NCc2ccccc2-n2ccnc2C)c(=O)[nH]1 | 1422422 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ncc5c(=O)[nH]1.c16ccccc17.n17ccnc1C.C35=O.N34.C46 |
CC(O)CN(C)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 | 728694 | [C][C][Branch1][C][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CC(O)C2.N23C |
Cc1cc(CNC(=O)NCC2COc3ccccc3O2)on1 | 804219 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][N][=Ring2][Ring1][Branch1] | C18COc2ccccc2O1.Cc1cc9on1.C45=O.C69.N46.N57.C78 |
Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1 | 1759500 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c18ccc7cc1.Cc1csc8n1.c16cccnc1.C46=O.C57.N45 |
O=S(=O)(Cc1nnnn1C1CC1)c1ncccc1Cl | 607761 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | O=S(=O)(C2)c1ncccc1Cl.c12nnnn13.C13CC1 |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)CCC2 | 134095 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)OCCCO2.c15ccc2c(c1)CCC2.O=C35.N34 |
O=C(c1csc(S(=O)(=O)NC2CCCC2)c1)N1CCCCC1 | 614662 | [O][=C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c16csc(S4(=O)=O)c1.N13CCCCC1.C15CCCC1.O=C36.N45 |
CCC(=O)N1CCC(n2cc(-c3ccccc3Cl)cn2)CC1 | 1175679 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCC5CC1.c16ccccc1Cl.n15cc6cn1.CCC4=O |
CCS(=O)(=O)NC(C)c1ccc(OC)c(OC)c1 | 266938 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc2c3c1.CCS5(=O)=O.C46C.N45.O2C.O3C |
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