SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)OC(=O)c1ccc(OCc2ccccn2)cc1 | 1085688 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc6cc1.c18ccccn1.CC4C.C37=O.O34.O56.C58 |
CC(=O)c1ccc2oc3ccc(C(C)=O)cc3c2c1 | 99655 | [C][C][=Branch1][C][=O][C][=C][C][=C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][Ring1][N][=C][Ring1][S] | c14ccc2oc3ccc5cc3c2c1.CC4=O.C5(C)=O |
COC(=O)Cn1cc(NC(=O)c2ccccc2Cl)cn1 | 501076 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring1][#C] | c16ccccc1Cl.n17cc5cn1.C3(=O)C7.C46=O.CO3.N45 |
Cc1c(C(=O)NCCOc2cccc(F)c2)cnn1C | 394607 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c7cnn1C.c15cccc(F)c1.C37=O.C6C4.N36.O45 |
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1 | 269952 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c15cccc6c1.N14CCCCCC1.CC(C)(C)C3=O.C46=O.N35 |
CCOc1ccccc1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O | 592890 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | c16c(C)[nH]c(=O)[nH]c1=O.c14ccccc15.C2(=O)C6.CC3.O34.N25 |
COC(=O)CCCNC(=O)c1nc(C)oc1C(F)(F)F | 51399 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15nc(C)oc16.C2(=O)CCC4.C6(F)(F)F.C35=O.CO2.N34 |
CC1CCCC(C)N1S(=O)(=O)c1ccccc1 | 1585603 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S2(=O)(=O)c1ccccc1.CC1CCCC(C)N12 |
CCOC(=O)C1=C2CCCC3(OCCO3)C2(C)CCC1 | 424474 | [C][C][O][C][=Branch1][C][=O][C][=C][C][C][C][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][Ring1][#Branch2][Branch1][C][C][C][C][C][Ring1][#C] | C4(=O)C1=C2CCCC3(OCCO3)C2(C)CCC1.CC5.O45 |
NC(=O)Cc1csc(NC(=O)C2CC2c2ccc(F)cc2)n1 | 344892 | [N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | c17ccc(F)cc1.c16csc4n1.NC(=O)C6.C15CC17.C35=O.N34 |
O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCCC1 | 403468 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc4nc1.N13CCCCC1.C15CCCC1.N45 |
CCc1n[nH]c(SCC(=O)Nc2ccc(F)cc2)n1 | 90527 | [C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][P] | c15ccc(F)cc1.c16n[nH]c7n1.C4C3=O.CC6.S47.N35 |
N#CC(C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 | 234980 | [N][#C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13oc2ccccc2c(=O)c1Cl.N#CC4C3=O.c14ccccn1 |
CCc1csc(C2CCCN(C(=O)c3ccc(=O)n(C)c3)C2)n1 | 1017752 | [C][C][C][=C][S][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c15ccc(=O)n(C)c1.C17CCCN4C1.c16csc7n1.C45=O.CC6 |
Cn1nc(CNC(=O)CC2CCCC2)cc1-c1ccncc1 | 1915523 | [C][N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cn1nc5cc17.c17ccncc1.C16CCCC1.C3(=O)C6.C45.N34 |
Cn1cc(CNc2ccc(-c3cnco3)cc2)c(-c2cccnc2)n1 | 1462224 | [C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cn1cc6c8n1.c15ccc7cc1.c18cccnc1.c17cnco1.C46.N45 |
Cc1cc(C(=O)OC(C)COc2ccccc2)c2c(C)nn(C)c2n1 | 903082 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc7c2c(C)nn(C)c2n1.c16ccccc1.C4(C)C5.C37=O.O34.O56 |
CC(C)n1ncc2c(C(=O)OCC3CCCO3)cc(C3CC3)nc21 | 1805951 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n17ncc2c6cc9nc21.C18CCCO1.CC7C.C46=O.C19CC1.O45.C58 |
CCN(Cc1cnc(-c2ccccn2)s1)CC1CCCO1 | 1430866 | [C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][C][C][C][C][O][Ring1][Branch1] | c17cnc8s1.c18ccccn1.C16CCCO1.N345.CC3.C47.C56 |
O=C(Nc1ccc(CN2CCOCC2)cn1)c1ccon1 | 1465918 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][=N][C][C][=C][O][N][=Ring1][Branch1] | c15ccc7cn1.N14CCOCC1.c16ccon1.O=C36.N35.C47 |
COc1ccc2[nH]cc(CC(=O)N(C)Cc3ccc(C)cc3)c2c1 | 1934174 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2[nH]cc7c2c1.c18ccc(C)cc1.C7C4=O.N46C.CO5.C68 |
CCn1ncc(N)c1C(=O)NC(C)c1cnn(C)c1 | 56972 | [C][C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | n15ncc(N)c14.c16cnn(C)c1.C24=O.C36C.CC5.N23 |
CC(C)(C)CC(=O)NCCNC(=O)c1ccn2ccsc12 | 1171196 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c17ccn2ccsc12.CC(C)(C)CC3=O.C5C6.C47=O.N35.N46 |
Cc1cccc(NC(=O)c2c(-c3cccnc3)noc2C)c1C | 857868 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1][C] | Cc1cccc5c1C.c16c7noc1C.c17cccnc1.C46=O.N45 |
Cc1occc1-c1nnc(NCc2cn(C)nc2-c2ccccc2)o1 | 1548216 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c15cn(C)nc17.Cc1occc16.c16nnc4o1.c17ccccc1.N34.C35 |
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCCC(C)(C)C | 673867 | [C][C][O][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1oc(C)c(S(N)(=O)=O)c14.C3CC(C)(C)C.C24=O.N23 |
Cc1cc2c(SCC(=O)NCc3ccco3)ncnc2s1 | 253953 | [C][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1cc2c8ncnc2s1.c17ccco1.C6C4=O.S68.N45.C57 |
Cc1noc(CCC(=O)N(C)Cc2ccc(C(C)C)cc2)n1 | 1056766 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | c16ccc7cc1.Cc1noc5n1.C5CC3=O.N34C.C7(C)C.C46 |
COc1cc(NC(=O)C2CCN(c3cnccn3)CC2)cc(OC)c1 | 1600185 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15cc6cc8c1.C19CCN7CC1.c17cnccn1.C49=O.CO5.N48.O6C |
Cc1cccc(CN(C(=O)CCCc2nc(C)no2)C2CC2)c1 | 1665708 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.C3(=O)CCC6.c16nc(C)no1.N345.C15CC1.C47 |
Cc1ccccc1Cn1c(N)nc2cc3c(cc21)OCCO3 | 1084190 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][N][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][O][Ring1][Branch2] | n14c(N)nc2cc3c(cc21)OCCO3.Cc1ccccc15.C45 |
O=C1OCC2Cc3ccccc3C(c3ccccc3)N12 | 121522 | [O][=C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][Ring1][S] | O=C1OCC2Cc3ccccc3C(c3ccccc3)N12 |
CCCCOC(=O)C(C)n1c(=O)ccc2cc(N)ccc21 | 1138065 | [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][N] | n15c(=O)ccc2cc(N)ccc21.C3(=O)C5C.CCCC4.O34 |
CCc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1 | 72080 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c15ccc6cc1.C7(=O)C4.C3(C)=O.CC8.O45.N36 |
Cc1ccc(C(=O)C(C#N)c2nc3ccccc3n2C)cc1C | 1577146 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1][C] | c15nc2ccccc2n1C.Cc1ccc4cc1C.C4(=O)C5C#N |
CCc1nc(C2CCCN2C(=O)Cn2c(C)cc3ccccc32)no1 | 1021482 | [C][C][C][=N][C][Branch2][Ring1][=N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring2][Ring1][#Branch1] | n15c(C)cc2ccccc21.c16nc7no1.C17CCCN14.C4(=O)C5.CC6 |
Cc1noc(CCC(=O)NCC(=O)NC(C)(C)C)n1 | 1198464 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | Cc1noc6n1.C6CC2=O.C4C3=O.C5(C)(C)C.N24.N35 |
Cc1cccc(C(=O)N2CCC3(CC2)OCCO3)n1 | 377750 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][C] | N14CCC2(CC1)OCCO2.Cc1cccc5n1.C45=O |
CC(C1CC1)N(C)C(=O)NCc1nc2ccccc2s1 | 1216644 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.CC58.C18CC1.N35C.C34=O.N46.C67 |
O=C(NCc1nnc2n1CCCCC2)c1cc(F)cc(F)c1 | 648542 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16nnc2n1CCCCC2.c15cc(F)cc(F)c1.O=C35.N34.C46 |
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(-n2ccnc2)cc1 | 375332 | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | Cc1nc6ccc15.c14ccc7cc1.n17ccnc1.C6(F)(F)F.C35=O.N34 |
Cc1cccc(C2CCCN(S(=O)(=O)c3cccnc3)C2)n1 | 1698682 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cccnc1.Cc1cccc5n1.C15CCCN4C1 |
CCNC(C#N)CCOc1cccc(S(C)(=O)=O)c1 | 845660 | [C][C][N][C][Branch1][Ring1][C][#N][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c13cccc(S(C)(=O)=O)c1.C5(C#N)CC2.CC4.N45.O23 |
COCCn1ccc2c(C(=O)Nc3nc4c(s3)CCC4)cccc21 | 1720918 | [C][O][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n19ccc2c8cccc21.c17nc2c(s1)CCC2.C6C9.C58=O.CO6.N57 |
Cc1ccc2nc(N3CCN(C(=O)c4ccn(C)n4)CC3)sc2c1 | 1789352 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=C][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc6sc2c1.N16CCN5CC1.c17ccn(C)n1.C57=O |
CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)n2ncnc2N1 | 254058 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccc(C)cc2)n2ncnc2N1.N13CCOCC1 |
CN(Cc1[nH]nc2c1CCC2)C(=O)c1cnn2ccn(C)c12 | 915665 | [C][N][Branch1][=C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][=Branch1] | c15cnn2ccn(C)c12.c16[nH]nc2c1CCC2.CN34.C35=O.C46 |
Cc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1 | 297950 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15nc(C)cc(=O)[nH]1.Cc1ccc4cc1.C4(=O)C3.S35 |
COc1ccccc1CNC(=O)c1ccc(C)c(N)c1 | 302106 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(C)c(N)c1.c13ccccc16.C25=O.CO3.C46.N24 |
Cc1csc(CNC(=O)NCC2COc3ccccc3C2)n1 | 1831567 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | C19COc2ccccc2C1.Cc1csc8n1.C45=O.C68.N46.N57.C79 |
CCOC(=O)c1ccccc1SCC(=O)N1CCCC1 | 795792 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c16ccccc17.N13CCCC1.C5C3=O.C26=O.CC4.O24.S57 |
CCC(C)(C#N)NC(=O)Cc1cccc(F)c1F | 1279157 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c14cccc(F)c1F.CCC3(C)C#N.C2(=O)C4.N23 |
CCc1nn2c(=O)cc(COC(=O)c3cc(C(C)=O)c[nH]3)nc2s1 | 351519 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][NH1][Ring1][Branch2][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c18nn2c(=O)cc9nc2s1.c16cc7c[nH]1.C46=O.C7(C)=O.CC8.C59.O45 |
CCCS(=O)(=O)N1CCCC(C(=O)N(C)Cc2cc(C)on2)C1 | 1647639 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][P] | N15CCCC6C1.CCCS5(=O)=O.c17cc(C)on1.C36=O.N34C.C47 |
O=C(Cc1cccnc1)N1CCC(O)(c2cccc(F)c2)CC1 | 221252 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCC5(O)CC1.c15cccc(F)c1.c14cccnc1.O=C3C4 |
CC(C#N)CNC(=O)Cc1coc(-c2ccccc2)n1 | 1199289 | [C][C][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15coc6n1.c16ccccc1.CC(C#N)C4.C3(=O)C5.N34 |
Cc1ccc(C(=O)N(C)C(C)c2nc3ccccc3s2)c(=O)[nH]1 | 1077374 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | c17nc2ccccc2s1.Cc1ccc6c(=O)[nH]1.C46=O.N45C.C57C |
Cc1ccc(CC(=O)NC2CCCN(Cc3ccccc3)C2=O)cc1 | 1389688 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch2] | C15CCCN6C1=O.Cc1ccc7cc1.c18ccccc1.C7C4=O.N45.C68 |
O=C(C1CCCCC1)N1CCN(CC2CCCO2)CC1 | 800777 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][N] | N13CCN4CC1.C15CCCCC1.C16CCCO1.O=C35.C46 |
CC(C)OC(=O)CSc1nnc(-c2ccccc2O)n1N | 333718 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][N][N] | c16nnc7n1N.c17ccccc1O.C3(=O)C5.CC4C.O34.S56 |
CCCCC(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1 | 1633247 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c14cccc(S(=O)(=O)C2CCCC2)c1.CCCCC3=O.N34 |
COc1ccccc1NC(=O)CCC(=O)c1ccc(F)cc1 | 66470 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc14.C2(=O)CCC5=O.c15ccc(F)cc1.CO3.N24 |
C=CCOc1ccccc1CN1CCOC(c2nccs2)C1 | 1437138 | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | c14ccccc16.N15CCOC7C1.c17nccs1.C=CC3.O34.C56 |
CC(C)C(NC(=O)CCN1CCOC1=O)c1cccs1 | 668033 | [C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][C][=C][S][Ring1][Branch1] | N14CCOC1=O.CC(C)C35.C2(=O)CC4.c15cccs1.N23 |
Cc1nc(CN2CC(=O)N(c3cccc(Cl)c3)CC2C)co1 | 1897357 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][O][Ring2][Ring1][Branch1] | N14CC(=O)N6CC1C.c16cccc(Cl)c1.Cc1nc5co1.C45 |
O=C(CCS(=O)(=O)N1CCNCC1)NC1CCCCC1 | 1618902 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | O=C2CCS3(=O)=O.N13CCNCC1.C14CCCCC1.N24 |
O=C(NCC#Cc1ccc(F)cc1)c1ccc(F)c(F)c1 | 1521655 | [O][=C][Branch1][S][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C3C#Cc1ccc(F)cc1.c14ccc(F)c(F)c1.O=C24.N23 |
Cn1nccc1C(=O)Nc1ccnc(Oc2ccccc2Cl)c1 | 1209223 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=C] | c16ccnc4c1.c15ccccc1Cl.Cn1nccc17.C37=O.N36.O45 |
COc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)c(=O)n2C | 252764 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c15ccc2c(c1)n(C)c(=O)c(=O)n2C.c14ccccc16.C36=O.CO4.N35 |
Nc1nonc1C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 | 279400 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c16cccc(F)c1.Nc1nonc15.C35=O.C46=O |
CCC(C)(C)NC(=O)C1CN(C(C)=O)c2ccccc2O1 | 247339 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C16CN4c2ccccc2O1.CCC5(C)C.C36=O.C4(C)=O.N35 |
Cc1c(C(=O)OCC2(C)COC2)nnn1-c1ccc(OC(C)C)cc1 | 906425 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][N][=N][N][Ring1][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cc1c7nnn19.c19ccc6cc1.C18(C)COC1.C37=O.C5(C)C.O34.C48.O56 |
Cn1nccc1CNC(=O)N1CCCC(C(=O)NCC2CC2)C1 | 624618 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N] | N14CCCC8C1.Cn1nccc19.C34=O.C58=O.C1%10CC1.C69.N36.N57.C7%10 |
COCc1ccccc1NC(=O)CNC(=O)OC | 758525 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C] | c18ccccc17.C3(=O)C6.C24=O.CO5.C58.N37.N46.O2C |
O=c1[nH]cnc2c1c(Cc1ccccc1)nn2C1CCCC1 | 526461 | [O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][C][C][C][Ring1][Branch1] | O=c1[nH]cnc2c1c3nn25.c14ccccc1.C15CCCC1.C34 |
Cc1cccc(-n2ncc(C(=O)N(C)C)c2-n2cccc2)c1 | 859065 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.n16ncc4c15.n15cccc1.C34=O.N3(C)C |
O=C(NC1CCN(c2ccccc2)C1=O)N1CCC(CO)CC1 | 936596 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | C15CCN7C1=O.N14CCC6CC1.c17ccccc1.O=C34.N35.C6O |
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc3ccccc3[nH]1)C2 | 976010 | [N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | Nc1nc2c(c(=O)[nH]1)CCN4C2.c15cc2ccccc2[nH]1.C45=O |
CCn1cnnc1CNC(=O)COc1ccc(C)cc1 | 625527 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccc(C)cc1.n16cnnc17.C2(=O)C3.CC6.C57.N25.O34 |
CCCCn1nccc1NC(=O)c1ccc2c(c1)NC(=O)CS2 | 1090184 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CS2.n16nccc14.CCCC6.C35=O.N34 |
Cc1c(N)cccc1C(=O)NCC1CCCCC1C | 577269 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C] | Cc1c4cccc1N.C15CCCCC1C.C24=O.N23.C35 |
CN(Cc1cccc(O)c1)C(=O)c1csc(-c2ccccn2)n1 | 1848975 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c16cccc(O)c1.c15csc7n1.c17ccccn1.CN34.C35=O.C46 |
Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)n1 | 30794 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][=N][Ring2][Ring1][Branch2] | Cc1cccc6n1.c18cccc7c1.c19ccccc1.C48=O.C59=O.N46.N57 |
CCOc1cc(S(=O)(=O)N2CCN=C2C)ccc1F | 319765 | [C][C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][Ring1][#C][F] | c14cc(S5(=O)=O)ccc1F.N15CCN=C1C.CC3.O34 |
CC1CC1C(=O)NCC(=O)N1CCC(C(=O)Nc2ccncc2)CC1 | 416869 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC9CC1.c17ccncc1.CC1CC18.C6C4=O.C38=O.C59=O.N36.N57 |
COc1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1OC | 1890991 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c19c[nH]c2c(C)cccc12.c15ccc8cc16.C4(=O)C9.CO5.C78.N47.O6C |
COc1cccc(C(=O)N(C)CC(=O)NC2CC2)c1F | 1379569 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][P][F] | c15cccc8c1F.C6C4=O.C38=O.N36C.C17CC1.CO5.N47 |
CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)OCCO2 | 1037877 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C3(=O)C1=C(C)Nc2ncnn2C1c1ccc2c(c1)OCCO2.CC4.O34 |
Cc1cc(C)n2nc(CC(=O)NC(c3cccs3)C(C)C)nc2n1 | 535451 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc6nc2n1.C57C(C)C.c17cccs1.C6C4=O.N45 |
Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc(CC(N)=O)cs1 | 1804332 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2] | Cc1oc7nc15.c17ccccc1.c14nc6cs1.C6C(N)=O.C35=O.N34 |
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(F)ccc3C2)o1 | 1419796 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][Ring2][Ring1][C] | N14CCc2cc(F)ccc2C1.NS(=O)(=O)c1ccc5o1.C45=O |
COCCOc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1 | 649785 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16c(C#N)c(=O)n(C)c(=O)n1C.c15ccc7c(C)c1.C3C4.CO3.O45.N67 |
Cc1cc(NC(=O)N2CCNC(=O)CC2c2ccccc2)no1 | 741572 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1] | N14CCNC(=O)CC16.Cc1cc5no1.c16ccccc1.C34=O.N35 |
O=C(c1cn[nH]n1)N1CCCC1c1ccc2c(c1)OCCCO2 | 1016149 | [O][=C][Branch1][Branch2][C][C][=N][NH1][N][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.N13CCCC15.c14cn[nH]n1.O=C34 |
CC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C)cc3)C2=O)c1 | 1666200 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c17cccc5c1.C16CCN8C1=O.c18ccc(C)cc1.CC7=O.C46=O.N45 |
Cn1cnc(CNC(=O)NCC2(C3CCCCC3)CCCCC2)n1 | 1411101 | [C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | C19(C2CCCCC2)CCCCC1.Cn1cnc8n1.C45=O.C68.N46.N57.C79 |
CS(=O)(=O)N1CCCC(c2ccc(-c3ccccc3)cn2)C1 | 1027241 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c15ccc6cn1.c16ccccc1.CS4(=O)=O |
Cc1ncsc1CCS(=O)(=O)c1ncc(C(C)C)n1C1CC1 | 1719617 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | C2CS(=O)(=O)c1ncc3n14.Cc1ncsc12.C3(C)C.C14CC1 |
CC(=O)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 | 29050 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | c15[nH]c(C)c7c1C.c16ccc4cc1.CC6=O.C35=O.C7(C)=O.N34 |
CCC(=O)N1CCc2c(C(=O)NCc3ccccc3F)cccc21 | 1681173 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2c7cccc21.c18ccccc1F.CCC4=O.C57=O.N56.C68 |
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