SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(C)ccc1NC(=O)CC(NC(C)=O)c1ccccc1 | 1221822 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(C)ccc16.C2(=O)CC57.c17ccccc1.C3(C)=O.CO4.N26.N35 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCOCC1c1ncon1 | 1482502 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1] | c13ccc4cc1.N12CCOCC15.c15ncon1.C4(F)(F)F.O=C23 |
Cn1cc(C(=O)NC2CCCCCC2)c(=O)c2cccn21 | 1173363 | [C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][Ring2][Ring1][Ring2] | Cn1cc5c(=O)c2cccn21.C14CCCCCC1.C35=O.N34 |
CCCCN(CC)C(=O)c1cn(CC(=O)N(C)C)nn1 | 777659 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][O] | c16cn7nn1.CCCC4.C7C3=O.N245.C26=O.N3(C)C.C5C |
Nc1cccc(SCC(=O)N2CCCCCC2)c1 | 268490 | [N][C][=C][C][=C][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | Nc1cccc5c1.N13CCCCCC1.C4C3=O.S45 |
O=C(Nc1cnc(-n2cccn2)nc1)C1CCCC1 | 1284306 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c14cnc6nc1.n16cccn1.C15CCCC1.O=C35.N34 |
CC(=O)NC1CN(c2cncc(C(=O)N3CCCC3)n2)CC1C1CC1 | 1409999 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | C17CN6CC1C1CC1.c16cncc8n1.N15CCCC1.CC4=O.C58=O.N47 |
Cc1cc(C(=O)N(Cc2cnc3ccccn23)C2CC2)c(C)o1 | 1524601 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c18cnc2ccccn12.Cc1cc7c(C)o1.C47=O.N456.C16CC1.C58 |
CC(=O)N1CCOCC1C(=O)NCC1(c2c(F)cccc2F)CC1 | 1428783 | [C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c18c(F)cccc1F.N13CCOCC16.C178CC1.CC3=O.C46=O.N45.C57 |
CC(C)c1csc(NC(=O)c2cn3cccnc3n2)n1 | 935366 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][Ring1][P] | c16cn2cccnc2n1.c17csc5n1.CC7C.C46=O.N45 |
CCc1onc(C)c1NC(=O)NC(C)c1ccc(OC)cc1OC | 1907722 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c19ccc4cc15.c18onc(C)c17.C23=O.C69C.CC8.N27.N36.O4C.O5C |
Cn1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1=O | 404702 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1ccc6cc1=O.c18ccc9cc1.n17cccn1.C46=O.N45.C58.C79 |
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCC1CCCO1 | 2454 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1] | c17nnc2c(n1)[nH]c1ccccc12.C16CCCO1.O=C3C5.S57.N34.C46 |
NC(=O)c1cccnc1N1CCC(CO)(CCc2ccccc2)CC1 | 910938 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N13CCC56CC1.c14cccnc13.c17ccccc1.NC4=O.C6C7.C5O |
CCn1nc(C(C)C)cc1C(=O)NC(C)c1ccc(OC)c(OC)c1 | 1103044 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c19ccc3c4c1.n17nc8cc16.C8(C)C.C26=O.C59C.CC7.N25.O3C.O4C |
Cc1[nH]nc(C(=O)Nc2cccc(Cl)c2)c1N | 718298 | [C][C][NH1][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][#C][N] | Cc1[nH]nc5c1N.c14cccc(Cl)c1.C35=O.N34 |
O=C(NCc1nc2ccccc2[nH]1)c1ccc2ccccc2c1 | 109054 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16nc2ccccc2[nH]1.O=C35.N34.C46 |
CC(CNCC(F)(F)F)Oc1cc(F)ccc1F | 969583 | [C][C][Branch1][N][C][N][C][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13cc(F)ccc1F.C5C(F)(F)F.CC2C4.N45.O23 |
CCSc1ccc(C(C)NC(=O)N(C)CCOC)cc1 | 982308 | [C][C][S][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][=C][Ring1][P] | c19ccc8cc1.C58C.C23=O.N36C.C6C4.CC7.S79.N25.O4C |
NS(=O)(=O)Cc1ccc(NCc2cnccn2)cc1 | 750160 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][N][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc4cc1.c15cnccn1.NS(=O)(=O)C6.N34.C35 |
COC(=O)c1cc(OCc2ccccn2)cc(C(=O)OC)c1 | 1450738 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | c17cc6cc8c1.c19ccccn1.C37=O.C48=O.CO3.O56.C59.O4C |
CC(N)C(=O)c1cc2cccc(Br)c2n1C | 1532355 | [C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c13cc2cccc(Br)c2n1C.CC(N)C3=O |
CC(C)(C)OC(=O)N(c1ncc(Br)cn1)C1CC1 | 526624 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c15ncc(Br)cn1.CC4(C)C.C23=O.N356.C16CC1.O24 |
CC(C)Oc1cccnc1C(=O)N1CCC(C(N)=O)c2ccccc21 | 1330623 | [C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CCC(C(N)=O)c2ccccc21.c15cccnc16.CC4C.C36=O.O45 |
Cc1c(C(=O)N2CCN(Cc3ccncc3)CC2)sc2nccn12 | 1747364 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][C][=N][C][=C][N][Ring2][Ring1][#Branch1][Ring1][Branch1] | Cc1c6sc2nccn12.N14CCN5CC1.c17ccncc1.C46=O.C57 |
Cc1cccc(OCC(=O)Nc2cccc(O)c2)c1C | 199519 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.c16cccc(O)c1.C4C3=O.O45.N36 |
Cc1noc(CCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)n1 | 1056839 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][=N][Ring2][Ring1][Branch2] | c15cccc8c1.Cc1noc6n1.c18nnnn17.C6CC4=O.C17CC1.N45 |
Cc1cc(NC(=O)CSc2ncccc2Cl)on1 | 211993 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring1][P] | c16ncccc1Cl.Cc1cc5on1.C3(=O)C4.N35.S46 |
Cc1nc[nH]c1-c1nccn1CC(C)N(C)c1ccccc1 | 1156497 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc[nH]c15.c15nccn14.c13ccccc1.C4C2C.N23C |
O=C(CSc1nc2c3ccccc3ncn2n1)Nc1nccs1 | 476734 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][N][C][=N][C][=C][S][Ring1][Branch1] | c17nc2c3ccccc3ncn2n1.c16nccs1.O=C4C5.S57.N46 |
O=C1COc2ccccc2N1Cc1noc(C=Cc2ccccc2)n1 | 877460 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=N][O][C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | O=C1COc2ccccc2N1C4.c14noc(C=3)n1.C=3c1ccccc1 |
CN1CC2(CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)OC1=O | 1887763 | [C][N][C][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][#Branch1][=O] | CN1CC2(CCN5CC2)OC1=O.c16cccc7c1.n17cccn1.C56=O |
Cc1ccc(NCc2ccnn2C)cc1S(C)(=O)=O | 1932110 | [C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.c15ccnn1C.N34.C35 |
O=C(CCCc1ccccc1)Nc1nnc2n1CCCS2 | 294245 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][S][Ring1][=Branch1] | c14nnc2n1CCCS2.O=C3CCC5.c15ccccc1.N34 |
CC(=O)OC1COC(Sc2ccccc2)C(OC(C)=O)C1O | 581638 | [C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][P][O] | C15COC7C6C1O.c18ccccc1.CC3=O.C4(C)=O.O35.S78.O46 |
Cc1ccc(C(=O)Nc2nnn(C)n2)c(Cl)c1 | 36257 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S] | Cc1ccc5c(Cl)c1.c14nnn(C)n1.C35=O.N34 |
COc1ccc(NC(=O)c2ccc3snnc3c2)cc1OC | 143123 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c18ccc2snnc2c1.c15ccc7cc16.C48=O.CO5.N47.O6C |
Cn1cc(CNc2ccccc2OC(F)(F)F)cn1 | 1620463 | [C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][C] | c15ccccc13.Cn1cc6cn1.O3C(F)(F)F.C46.N45 |
Cc1cccc(C(C)C)c1NC(=O)N(CCC#N)Cc1ccccn1 | 1219400 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cccc8c16.c17ccccn1.C4CC#N.C8(C)C.C23=O.N345.N26.C57 |
Cc1[nH]ncc1CCCNC(=O)c1ccccc1Cl | 717683 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.Cc1[nH]ncc15.C5CC3.C24=O.N23 |
Cc1cc(C)c2cc(C(=O)N3CCNC(=O)C3)[nH]c2c1 | 786601 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c2cc5[nH]c2c1.N14CCNC(=O)C1.C45=O |
CCC(Nc1ncnc2c(C)nn(CC)c12)c1ccccc1 | 1845925 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][Ring1][N][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ncnc2c(C)nn5c12.c16ccccc1.CCC36.N34.C5C |
CC1CC1C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1 | 1868957 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.CC1CC14.C24=O.N23C.C35C |
Cn1cnnc1-c1ccc(NC(=O)CCCOc2ccccc2)cc1 | 1200942 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.Cn1cnnc17.C3(=O)CCC4.c15ccccc1.N36.O45 |
O=C(Nc1ccc(F)c(N2CCCS2(=O)=O)c1)c1cc[nH]n1 | 922721 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][C][=C][NH1][N][=Ring1][Branch1] | c14ccc(F)c5c1.N15CCCS1(=O)=O.c16cc[nH]n1.O=C36.N34 |
COc1ccc(CC(=O)N2CCCC2c2ccsc2)c(OC)c1 | 988094 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc6c5c1.N13CCCC17.c17ccsc1.C6C3=O.CO4.O5C |
O=C(COc1ccc2c(c1)OCO2)N1CCc2sccc2C1 | 266887 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c15ccc2c(c1)OCO2.N13CCc2sccc2C1.O=C3C4.O45 |
COc1cccc(-c2csc(CC(=O)NCc3ccccc3)n2)c1 | 267621 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.c19csc7n1.c18ccccc1.C7C4=O.CO5.N46.C68 |
O=C(CNC(=O)c1ccnc2c1OCO2)NCC1CCCCC1 | 1890504 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17ccnc2c1OCO2.C18CCCCC1.O=C3C5.C47=O.N45.N36.C68 |
Cc1nc(C)c(CCNC(=O)c2ccc(O)cc2F)s1 | 1539863 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][S][Ring2][Ring1][Ring1] | c15ccc(O)cc1F.Cc1nc(C)c6s1.C6C4.C35=O.N34 |
Cc1nn(C)c2nc(N(C)CCc3ccccn3)sc12 | 1473567 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch1][#C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1nn(C)c2nc5sc12.c16ccccn1.N45C.C4C6 |
CCCc1csc(NC(=O)c2csc(NC)n2)n1 | 1428378 | [C][C][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring1][N][C][=N][Ring1][#Branch1][=N][Ring1][#C] | c17csc4n1.c16csc5n1.CCC7.C36=O.N34.N5C |
CCc1ccc(C(=O)NCC(=O)NCc2ccco2)cc1 | 193352 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c18ccco1.C5C4=O.C37=O.CC9.N35.N46.C68 |
COc1ccnc(NC(=O)Cc2ccc(NC(=O)C3CC3)cc2)c1 | 1371880 | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1] | c16ccnc7c1.c1%10ccc8cc1.C4(=O)C%10.C59=O.C19CC1.CO6.N47.N58 |
CC(c1ccccc1)N1C(=O)C(C)(C)Oc2cccc(N)c21 | 1068506 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][=C] | CC3N1C(=O)C(C)(C)Oc2cccc(N)c21.c13ccccc1 |
Cc1nn(C)cc1CN(CCC#N)Cc1ccccn1 | 1440763 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn(C)cc16.c15ccccn1.C3CC#N.N234.C26.C45 |
C=C(C)COc1cccc(C(=O)Nc2nccs2)c1 | 140039 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c15cccc7c1.c16nccs1.C=C(C)C4.C37=O.O45.N36 |
CC(C)c1cccc(C(C)C)c1NC(=O)c1cccnc1 | 7776 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccc6c13.c14cccnc1.CC5C.C6(C)C.C24=O.N23 |
Cc1noc(C)c1CC(=O)N1CCCCC1c1cccc(F)c1 | 1158723 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1noc(C)c13.N12CCCCC14.c14cccc(F)c1.C3C2=O |
COc1ccc(C2CCN(C(=O)c3cc(OC)cc(OC)c3)C2)cc1 | 507457 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18cc6cc7c1.c15ccc9cc1.C19CCN4C1.C48=O.CO5.O6C.O7C |
CCc1ccccc1OCCN1CCOCS1(=O)=O | 1410970 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] | N14CCOCS1(=O)=O.c15ccccc13.C2C4.CC5.O23 |
COC(=O)c1n[nH]c2c1C(c1oc3ccc(C)cc3c1C)CC(=O)N2 | 886725 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | c15n[nH]c2c1C(c1oc3ccc(C)cc3c1C)CC(=O)N2.C45=O.CO4 |
CC1=Nc2ncnn2C(=O)C1CCC(=O)Nc1ccccc1 | 515680 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1=Nc2ncnn2C(=O)C15.c14ccccc1.C5CC3=O.N34 |
CCCCOc1ccc(C(=O)N2CC(C)OC(C)C2)cc1OCC | 717368 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][O][C][C] | c16ccc8cc17.N13CC(C)OC(C)C1.CCCC4.C38=O.O46.O57.C5C |
Cc1csc(C(C#N)C(=O)CCOCC2CCCO2)n1 | 953110 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | C6(C#N)C(=O)CC3.Cc1csc6n1.C15CCCO1.O34.C45 |
Cc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCC2)cc1 | 509075 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.C16CC=CCC17.N14CCCC1.C36=O.C47=O.N35 |
CCCC(CC(=O)OC)c1cc(C)c(OC)cc1C | 553846 | [C][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C] | c14cc(C)c3cc1C.CCCC4CC2=O.O2C.O3C |
CCS(=O)(=O)NCCN1CCN(C(=O)c2ccsc2)CC1 | 1670603 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N15CCN3CC1.CCS6(=O)=O.c17ccsc1.C4C5.C37=O.N46 |
NC(=O)CCN(Cc1ccccc1)C(=O)c1cccc2cn[nH]c12 | 813681 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2cn[nH]c12.c17ccccc1.NC(=O)CC4.N345.C36=O.C57 |
O=C(NCC1CCCO1)NC1CC1c1ccccc1F | 1016390 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C16CCCO1.C15CC17.O=C23.N24.C46.N35 |
Cc1cc(N(C)C)nc(CNC(=O)c2ccc(Cl)cc2Cl)n1 | 1502430 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Branch1] | Cc1cc5nc7n1.c16ccc(Cl)cc1Cl.N5(C)C.C36=O.C47.N34 |
Cc1oc(C(=O)Nc2ccccc2)cc1C(=O)Nc1ccccc1 | 413086 | [C][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc7cc18.c15ccccc1.c16ccccc1.C37=O.C48=O.N35.N46 |
Cc1ccc(S(=O)(=O)CC(=O)Nc2c(C)cc(C)cc2C)cc1 | 172278 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CC3=O)cc1.c14c(C)cc(C)cc1C.N34 |
COc1cc(CNC(=O)Nc2ccccc2OCC2CC2)ccn1 | 1165296 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c16cc%11ccn1.c19ccccc17.C34=O.C1%10CC1.CO6.C8%11.N38.N49.O57.C5%10 |
COC(=O)c1ccc(OCC(=O)Nc2ccccc2C)cc1 | 86473 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17ccccc1C.C5C4=O.C38=O.CO3.O56.N47 |
O=C(Nc1cnn(C2CCOCC2)c1)C1CC=CCC1 | 1928053 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][C][C][=C][C][C][Ring1][=Branch1] | c14cnn6c1.C16CCOCC1.C15CC=CCC1.O=C35.N34 |
Cc1nc(-c2ncccn2)sc1C(=O)Nc1ccc2c(c1)OCO2 | 627911 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1nc6sc15.c16ncccn1.C35=O.N34 |
CCCC1CCC(c2cc(OC)c(OC)c(OC)c2)O1 | 122166 | [C][C][C][C][C][C][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][Ring1][P] | c17cc3c4c5c1.C16CCC7O1.CCC6.O3C.O4C.O5C |
CN(C)C(=O)c1ccc(C(F)(F)F)cc1OC1CC1 | 1474977 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][C][C][Ring1][Ring1] | c15ccc6cc14.C6(F)(F)F.CN2C.C25=O.C13CC1.O34 |
Cc1c(C(C)NC(=O)N2CCN(c3ccc(O)cc3)CC2)cnn1C | 645215 | [C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=N][N][Ring2][Ring1][#Branch1][C] | Cc1c8cnn1C.N15CCN7CC1.c17ccc(O)cc1.C68C.C45=O.N46 |
Cc1cccc(-c2ocnc2C(=O)Nc2ccc3c(c2)OCCO3)c1 | 1792251 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | c15ccc2c(c1)OCCO2.Cc1cccc7c1.c17ocnc16.C46=O.N45 |
c1cc(CN2CCOCC2)cc(-c2noc(-c3ccnnc3)n2)c1 | 1379635 | [C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch2] | c1cc5cc6c1.N14CCOCC1.c16noc7n1.c17ccnnc1.C45 |
Cc1ccc(NC(=O)CCc2nc(C)no2)c(OCC(F)(F)F)c1 | 1579493 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c5c1.c17nc(C)no1.C3(=O)CC7.C4C(F)(F)F.N36.O45 |
CN(C(=O)NCc1ccc2c(c1)OCO2)C1CCCC1 | 629003 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c17ccc2c(c1)OCO2.C16CCCC1.CN36.C34=O.N45.C57 |
COC(=O)Cn1c(C2CC2)nc2ccc(F)c(F)c21 | 1102006 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][=C] | n14c5nc2ccc(F)c(F)c21.C3(=O)C4.C15CC1.CO3 |
O=C(C1CCOC1)N1CC2(CCCC2)c2ccccc21 | 1218617 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CC2(CCCC2)c2ccccc21.C14CCOC1.O=C34 |
COCc1nc2ccccc2n1Cc1ccccc1F | 1588717 | [C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15nc2ccccc2n14.c16ccccc1F.CO3.C35.C46 |
Cc1ccc(Cn2nnc(C(=O)Nc3cc(C)cc(C)c3)c2N)cc1 | 1595836 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][N][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][S][N][C][=C][Ring2][Ring1][Branch2] | c15cc(C)cc(C)c1.Cc1ccc8cc1.n17nnc6c1N.C46=O.C78.N45 |
O=C(c1cc(-c2ccco2)[nH]n1)N1CCCC1c1ccsc1 | 519144 | [O][=C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | c14cc6[nH]n1.N13CCCC15.c16ccco1.c15ccsc1.O=C34 |
COc1ccccc1CC(C)NC(=O)Nc1nnc(C2CC2)s1 | 520108 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c15ccccc18.c17nnc9s1.C8C6C.C34=O.C19CC1.CO5.N36.N47 |
Cn1cc(Br)cc(NC(=O)Cc2ccc[nH]2)c1=O | 1377526 | [C][N][C][=C][Branch1][C][Br][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][S][=O] | Cn1cc(Br)cc4c1=O.c15ccc[nH]1.C3(=O)C5.N34 |
C#CCNC(=O)NC(C)c1ccc(NC(=O)c2ccncc2)cc1 | 1061424 | [C][#C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c1%10ccc8cc1.c19ccncc1.C#CC6.C34=O.C7%10C.C59=O.N36.N47.N58 |
CC(C)Sc1ccccc1NC(=O)c1ccc(-n2ccnn2)cc1 | 1356626 | [C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c18ccccc15.c16ccc7cc1.n17ccnn1.CC4C.C36=O.S48.N35 |
CCc1nc2ccccc2n1CC(=O)NCc1ccc(F)cc1 | 357757 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc2ccccc2n15.c17ccc(F)cc1.C5C3=O.CC6.N34.C47 |
Cc1ccc(C(=O)NCC(O)c2cc(F)ccc2F)cc1C | 713515 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16cc(F)ccc1F.C4C6O.C35=O.N34 |
CNC(=O)c1cccc(NCC(=O)Nc2cc(OC)ccc2OC)c1 | 618039 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Branch1] | c19cc5ccc16.c1%10cccc8c1.C7C4=O.C3%10=O.CN3.N78.N49.O5C.O6C |
CC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C)(C)C1 | 412109 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | N14Cc2cn[nH]c2C(C)(C)C1.CC5(C)C.C34=O.O35 |
Cc1ccc(Cl)cc1NC(=O)NCc1c(C)nn(C)c1C | 1606310 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | Cc1ccc(Cl)cc15.c16c(C)nn(C)c1C.C23=O.N25.N34.C46 |
CC(C)CCN1CCN(C(=O)c2cnc(C3CCCO3)s2)CC1 | 1347044 | [C][C][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N15CCN4CC1.c16cnc7s1.CC(C)CC5.C17CCCO1.C46=O |
CCC(C)N(CCOC)C(=O)c1cc(N)cnc1C | 572656 | [C][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][C] | c16cc(N)cnc1C.CCC4C.N245.C5C3.C26=O.O3C |
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