SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCn1cc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cn1 | 1896171 | [C][O][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | c1%11ccc(F)cc1.n19cc8cn1.C1%10%11CC1.C6C9.C45=O.CO6.N48.N57.C7%10 |
CC1(C)COc2ccc(NC(=O)c3ccccc3F)cc2NC1=O | 1605020 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][N][C][Ring2][Ring1][=Branch1][=O] | CC1(C)COc2ccc5cc2NC1=O.c16ccccc1F.C46=O.N45 |
CCN(CC)c1ncc(Cl)c(C(=O)NC(C)C)n1 | 673531 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][=N] | c16ncc(Cl)c7n1.N346.C27=O.C5(C)C.CC3.C4C.N25 |
COc1cc(OC)cc(OCCC(O)C2CC2)c1 | 424877 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=N][O][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][S] | c14cc5cc6c1.C3CC7O.C17CC1.CO4.O5C.O36 |
Cc1cccc2sc(NC(=O)Cc3cn4ccsc4n3)nc12 | 479204 | [C][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2sc6nc12.c17cn2ccsc2n1.C5(=O)C7.N56 |
Cc1cccc(NC(=O)CCC(=O)c2cccc(N)c2)c1 | 708822 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc4c1.C3(=O)CCC5=O.c15cccc(N)c1.N34 |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc(C(=O)OC)cc1 | 1524673 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c19cnc2ccccn12.c17ccc8cc1.N456.C47=O.C38=O.CC5.C69.O3C |
COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NC1CCCC1 | 148372 | [C][O][C][=C][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c13ccc6cc1S4(=O)=O.c16cc(C)no1.C15CCCC1.CO3.N45 |
CC(CCc1ccccc1F)C(=O)N=c1[nH]ncn1C | 1563603 | [C][C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][=C][NH1][N][=C][N][Ring1][Branch1][C] | CC(CC2)C(=O)N=c1[nH]ncn1C.c12ccccc1F |
COc1cc(N)c(C(=O)Nc2nncs2)cc1OC | 1796069 | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c14cc(N)c7cc15.c16nncs1.C37=O.CO4.N36.O5C |
O=C(CC12CC3CC(CC(C3)C1)C2)NCCc1cnccn1 | 1740986 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | C127CC3CC(CC(C3)C1)C2.c16cnccn1.O=C4C7.C5C6.N45 |
O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccoc2)CC1 | 275289 | [O][=C][N][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | O=C1NCCCC15.N13CCN4CC1.c16ccoc1.C35=O.C46=O |
N#CCc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 | 806416 | [N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16ccccc15.N#CC6.C35=O.N34 |
CC1Oc2c(C(=O)N(C)Cc3ccco3)cccc2C1C | 438732 | [C][C][O][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Ring1][S][C][Ring2][Ring1][Ring1][C] | CC1Oc2c6cccc2C1C.c17ccco1.C46=O.N45C.C57 |
CCc1onc(C)c1NC(=O)c1ncccc1OC(C)C | 1327159 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | c17onc(C)c15.c16ncccc14.C26=O.C3(C)C.CC7.N25.O34 |
CN(Cc1ccsc1)C(=O)CCn1c(=O)oc2ccccc21 | 369010 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.c16ccsc1.C3(=O)CC5.CN34.C46 |
CCCCS(=O)(=O)N1CC(C(=O)NCCC)Oc2ccccc21 | 1191415 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | N15CC6Oc2ccccc21.CCCCS5(=O)=O.C36=O.C4CC.N34 |
C=CCOCCCC(=O)N1Cc2ccccc2N(C)CC1CC | 1304525 | [C][=C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][N][C][C] | N13Cc2ccccc2N(C)CC16.C5CCC3=O.C=CC4.O45.C6C |
COCCCS(=O)(=O)N(C)Cc1ccsc1 | 892481 | [C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | C2CCS4(=O)=O.c15ccsc1.N34C.CO2.C35 |
CCOC(=O)CCC1NCCc2cccc(OC)c21 | 1267810 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][N] | C3(=O)CCC1NCCc2cccc5c21.CC4.O34.O5C |
CC(C)(C)C(NC(=O)CCn1nc2ccccn2c1=O)C(N)=O | 1299956 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Branch1][C][N][=O] | n15nc2ccccn2c1=O.CC(C)(C)C4C(N)=O.C3(=O)CC5.N34 |
CCN(C(C)=O)c1nc(CN2CCc3cnc(C)nc3C2)cs1 | 938638 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][O][=C][S][Ring1][P] | N16CCc2cnc(C)nc2C1.c17nc8cs1.N457.C4(C)=O.CC5.C68 |
CCCCn1nc(C(=O)Nc2nnc(CC)s2)ccc1=O | 445007 | [C][C][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14nnc7s1.CCCC6.C35=O.N34.C7C |
COc1ccc(CC(C)CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1 | 1348554 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n16ccc(=O)n(C)c1=O.c14ccc7cc1.C7C(C)C5.C3(=O)C6.CO4.N35 |
O=C(c1ccco1)N1CCc2onc(COc3ccccn3)c2C1 | 1519047 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.c16ccccn1.c17ccco1.O=C47.C58.O56 |
Cc1ccc(C)c(OCCC(=O)NC2CCCc3occc32)c1 | 1549176 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | N4C1CCCc2occc21.Cc1ccc(C)c6c1.C5CC4=O.O56 |
COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F | 290371 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][F] | c14cc(S3(=O)=O)ccc1F.C24=O.N3(C)C.CO2 |
Cc1nccn1-c1ccc(NC(=O)CCc2cccc(F)c2)cn1 | 1149510 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c16ccc4cn1.c15cccc(F)c1.Cc1nccn16.C3(=O)CC5.N34 |
CC(C(=O)Oc1cccc(C(N)=O)c1)c1cccs1 | 1179451 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c13cccc4c1.CC5C2=O.c15cccs1.C4(N)=O.O23 |
CC(C)Oc1cccc(NC(=O)c2ccnc3c2OCO3)c1 | 1715024 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c18ccnc2c1OCO2.c16cccc7c1.CC5C.C48=O.O56.N47 |
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(O)cc1 | 234528 | [C][C][=C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=N][N][Ring1][P][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n14.c14ccc(O)cc1 |
CCC(CC#N)NC(=O)c1ccc(C(C)(C)C)cc1 | 1667298 | [C][C][C][Branch1][Ring2][C][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc5cc1.CCC3CC#N.C5(C)(C)C.C24=O.N23 |
CCc1ccc(S(=O)(=O)N(CCO)CC(C)O)cc1 | 556398 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][O][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.C3C(C)O.N234.C2CO.CC5 |
COCCOc1c(Br)cccc1Br | 906528 | [C][O][C][C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Br] | c14c(Br)cccc1Br.C2C3.CO2.O34 |
O=C(OCc1nc(-c2ccco2)no1)c1ccc2c(c1)OCO2 | 1825712 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16nc7no1.c17ccco1.O=C35.O34.C46 |
Cc1c(Cl)c(C(O)c2ccc(F)cc2)cc2c1NC(=O)C2 | 799885 | [C][C][=C][Branch1][C][Cl][C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Ring1][=Branch1] | Cc1c(Cl)c3cc2c1NC(=O)C2.c14ccc(F)cc1.C34O |
COc1cc(NC(=O)c2cc(-c3ccco3)n[nH]2)c2ncccc2c1 | 508331 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c15cc6c2ncccc2c1.c17cc8n[nH]1.c18ccco1.C47=O.CO5.N46 |
CN(Cc1nc(C(F)(F)F)cs1)S(=O)(=O)C1CCOCC1 | 1746749 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | S3(=O)(=O)C1CCOCC1.c14nc5cs1.C5(F)(F)F.CN23.C24 |
Cc1ccc(NC(=O)c2ccco2)c(Br)c1 | 15945 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][#C] | Cc1ccc4c(Br)c1.c15ccco1.C35=O.N34 |
CC(C)Oc1cccc(C(=O)N2CCNC(=O)C2)c1 | 300639 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][#C] | c15cccc6c1.N13CCNC(=O)C1.CC4C.C36=O.O45 |
CCCCc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1 | 1866332 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][C][=C][Ring1][P] | c17ccc5cc1.C16CN4C1.CCCC7.S4(C)(=O)=O.C36=O.N35 |
CS(=O)(=O)N1CCN(C(=O)c2cccnc2N2CCCC2)CC1 | 599088 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | N14CCN3CC1.c16cccnc15.N15CCCC1.CS4(=O)=O.C36=O |
CC(C)N(CCc1nccs1)C(=O)c1ccc2[nH]cnc2c1 | 1467267 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]cnc2c1.c17nccs1.CC4C.N345.C5C7.C36=O |
Cc1ccccc1-c1noc(CNCCc2ccccn2)n1 | 883067 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C] | Cc1ccccc17.c17noc5n1.c16ccccn1.C4C6.C35.N34 |
Cc1nn2cc(C(=O)Nc3cccc(C(C)C)c3)nc2s1 | 1170822 | [C][C][=N][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nn2cc6nc2s1.c15cccc7c1.C46=O.C7(C)C.N45 |
COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)cn2)cc1 | 44398 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c16ccc7cn1.C4(=O)C(C)C.C38=O.CO5.N36.N47 |
O=C1c2cccnc2CN1Cc1nncn1C1CCCCC1 | 885986 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | O=C1c2cccnc2CN13.c14nncn15.C15CCCCC1.C34 |
CC1CC1c1ccc(CCC(=O)Nc2c[nH]ccc2=O)o1 | 1366295 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O][O][Ring1][P] | c14c[nH]ccc1=O.c16ccc5o1.C5CC3=O.CC1CC16.N34 |
Cc1csc2ncc(C(=O)NCc3ccccc3)c(=O)n12 | 85421 | [C][C][=C][S][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1csc2ncc6c(=O)n12.c17ccccc1.C46=O.N45.C57 |
O=C(CCCn1cnc2ccccc2c1=O)NCc1ccncc1 | 1814314 | [O][=C][Branch2][Ring1][Ring1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15cnc2ccccc2c1=O.O=C3CCC5.c16ccncc1.N34.C46 |
CCN1CC(C(=O)NC(c2ccccc2)c2cccc(F)c2)CC1=O | 1308046 | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=O] | N16CC5CC1=O.c18cccc(F)c1.c17ccccc1.C35=O.C478.CC6.N34 |
Cc1cc(C(=O)NCCNc2cccnc2)n(C)n1 | 300678 | [C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc7n(C)n1.c16cccnc1.C37=O.C4C5.N34.N56 |
N#Cc1cccc(OCCCn2c(-c3cccnc3)noc2=O)c1 | 1350583 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc5c1.n16c7noc1=O.c17cccnc1.C4CC6.O45 |
O=C(NCCOc1cccnc1)c1ccc2[nH]ccc2c1 | 1073112 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2[nH]ccc2c1.c15cccnc1.O=C37.C6C4.N36.O45 |
CC(NC(=O)CN1CCOc2ccc(F)cc21)C(=O)N(C)C | 1314301 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C] | N16CCOc2ccc(F)cc21.CC5C4=O.C3(=O)C6.N4(C)C.N35 |
CC1=NC(=O)C2CCN(Cc3cccn3-c3cccnc3)CCC2=N1 | 880633 | [C][C][=N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | CC1=NC(=O)C2CCN4CCC2=N1.c15cccn16.c16cccnc1.C45 |
N#Cc1ccccc1S(=O)(=O)NCCOc1ccccc1 | 1595475 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccccc1S5(=O)=O.c13ccccc1.C4C2.N45.O23 |
COc1ccc(CC(=O)NC(C)(C)C)cc1OC | 20539 | [C][O][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C] | c13ccc6cc14.C6C2=O.C5(C)(C)C.CO3.N25.O4C |
O=C(Nc1cccc(-c2ncco2)c1)N(CCO)C1CCCCC1 | 1547961 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][Ring1][O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c16cccc8c1.C17CCCCC1.c18ncco1.O=C34.N457.C5CO.N36 |
CCCC(C)NC(=O)c1cccc(CN2CCOCC2)c1 | 357378 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | c16cccc7c1.N15CCOCC1.CCCC4C.C36=O.N34.C57 |
O=C(CCn1cccc1)N1CCN(c2ncccn2)CC1 | 281090 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14ncccn1.O=C3CC5.n15cccc1 |
Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccc(CC#N)cc3)c12 | 1614600 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1noc2nc8cc6c12.c15ccc7cc1.C18CC1.C46=O.C7C#N.N45 |
c1cnn(C2CN(CCCOc3ccc4c(c3)OCO4)C2)c1 | 991646 | [C][C][=N][N][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c1cnn8c1.C18CN7C1.C7CC5.O56 |
Cc1cccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)N2)c1 | 270342 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][=C][Ring2][Ring1][#Branch1] | C17CC(=O)N=C(N6)N1.Cc1cccc5c1.c16ccccc1.C47=O.N45 |
CC(CO)NC(=O)NCc1cccc(OCc2ccccn2)c1 | 653767 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | c1%10cccc6c1.c19ccccn1.CC7CO.C34=O.N37.N48.C8%10.O56.C59 |
Cc1scc2nc(C(=O)NCCc3cccnc3)nc(N(C)C)c12 | 874966 | [C][C][S][C][=C][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1scc2nc7nc6c12.c18cccnc1.C47=O.C5C8.N6(C)C.N45 |
O=C(Nc1ccc[nH]c1=O)C1(c2ccccc2)CCOCC1 | 813031 | [O][=C][Branch1][O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | c14ccc[nH]c1=O.C156CCOCC1.c16ccccc1.O=C35.N34 |
Cc1ccc(CNC(=O)C(C)Oc2ccccc2)s1 | 1834617 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ccc7s1.c15ccccc1.C3(=O)C4C.C67.N36.O45 |
CC(C)c1cccc(OCCn2c(=O)oc3cc(N)ccc32)c1 | 1646615 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring2] | n16c(=O)oc2cc(N)ccc21.c17cccc5c1.CC7C.C4C6.O45 |
CC(C)Oc1ccc(CNC(=O)NCc2ccccc2)cc1 | 1827787 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc9cc1.c1%10ccccc1.CC5C.C34=O.O56.C79.N37.N48.C8%10 |
Cc1nc(CCNC(=O)c2cc(F)ccc2F)cs1 | 377414 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring2][Ring1][C] | c15cc(F)ccc1F.Cc1nc6cs1.C6C4.C35=O.N34 |
CC(C)Cn1c(SCc2ccnn2C)nnc1N1CCOCC1 | 1467609 | [C][C][Branch1][C][C][C][N][C][Branch1][O][S][C][C][=C][C][=N][N][Ring1][Branch1][C][=N][N][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | n15c4nnc17.c16ccnn1C.N14CCOCC1.CC(C)C5.S37.C36 |
COc1ccc(C(=O)N(C)Cc2sccc2C)cc1 | 632591 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.c17sccc1C.C36=O.N35C.CO4.C57 |
COc1ccc(C(C)NC(=O)Cn2ccnc2-c2ccccc2)cc1 | 1682881 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c14ccc7cc1.n16ccnc18.c18ccccc1.C3(=O)C6.C57C.CO4.N35 |
O=S(=O)(CCc1ccccc1)c1ccc(C(F)(F)F)cn1 | 1868477 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | O=S(=O)(CC2)c1ccc3cn1.c12ccccc1.C3(F)(F)F |
COc1ccc(OC)c(C(C#N)N2CCN(C(C)=O)CC2)c1 | 1822507 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c14ccc5c7c1.N16CCN3CC1.C67C#N.C3(C)=O.CO4.O5C |
Cc1cc(C(=O)NCCCNS(C)(=O)=O)c2c(C)nn(C)c2n1 | 1630788 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc7c2c(C)nn(C)c2n1.C4CC5.S6(C)(=O)=O.C37=O.N34.N56 |
CCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1 | 6223 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C] | c17ccc6cc1.n15nnc7n1.C3(=O)C5.C6(F)(F)F.CC4.O34 |
Cc1ncsc1C(=O)NCCNC(=O)C1CCCCC1 | 881340 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ncsc16.C17CCCCC1.C26=O.C4C5.C37=O.N24.N35 |
Cc1cnc(CNS(=O)(=O)c2cccc(Cl)c2F)o1 | 1022605 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][O][Ring2][Ring1][C] | S4(=O)(=O)c1cccc(Cl)c1F.Cc1cnc5o1.C35.N34 |
CNC(=O)Nc1cccnc1Oc1cccc(C)c1C | 656775 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15cccc(C)c1C.c16cccnc14.C23=O.CN2.N36.O45 |
CN(CCc1ccccc1)C(=O)Cn1cc(C(F)(F)F)ccc1=O | 1877956 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O] | n14cc6ccc1=O.c15ccccc1.C2(=O)C4.C6(F)(F)F.CN23.C3C5 |
CN(CC(=O)NC(C)(C)C)C(=O)c1n[nH]cc1N | 849378 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N] | c16n[nH]cc1N.C4C2=O.C5(C)(C)C.CN34.C36=O.N25 |
CC(=O)N1CC(C(=O)NCC2(c3ccccc3)CCCC2)C1 | 311929 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][Ring2][Ring1][Ring1] | C189CCCC1.c19ccccc1.N14CC7C1.CC4=O.C57=O.N56.C68 |
Cc1cc(C(F)(F)F)nc(NC(C)CN2CCOCC2)n1 | 478404 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][#C][N][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6nc5n1.N14CCOCC1.C6(F)(F)F.C3(C)C4.N35 |
Cc1csc(NC(=O)C(C)Sc2ccccc2)n1 | 1607631 | [C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | Cc1csc5n1.c16ccccc1.C3(=O)C4C.N35.S46 |
O=C(NCC#Cc1ccccc1)c1ccccc1F | 243267 | [O][=C][Branch1][=N][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C3C#Cc1ccccc1.c14ccccc1F.O=C24.N23 |
CCN(CC1CCOC1)C(=O)c1cc(S(=O)(=O)NC)cn1C | 652162 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][Ring1][#Branch2][C] | c16cc(S5(=O)=O)cn1C.C17CCOC1.N234.C26=O.CC3.C47.N5C |
CCc1cc(-c2c(C(=O)OC)noc2N)ccc1OC | 555095 | [C][C][C][=C][C][Branch1][P][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][O][C][=Ring1][=Branch2][N][=C][C][=C][Ring1][S][O][C] | c16cc7ccc14.c17c5noc1N.C35=O.CC6.O3C.O4C |
CCc1ccccc1NC(=O)C1(C)Oc2cccnc2NC1=O | 1681456 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][O][=O] | C15(C)Oc2cccnc2NC1=O.c16ccccc14.C35=O.CC6.N34 |
COc1ccc2[nH]c(=O)c(CN(C)Cc3snnc3C)cc2c1 | 913426 | [C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][#C][C][N][Branch1][C][C][C][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2[nH]c(=O)c8cc2c1.c17snnc1C.N56C.CO4.C58.C67 |
COCC(=O)Nc1cccc(-n2ccnc2-c2ccncc2)c1C | 1159532 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][C] | c15cccc6c1C.n16ccnc17.c17ccncc1.C4C3=O.CO4.N35 |
CCOC(=O)CCC(C)Nc1n[nH]c2nc(C)cc(C)c12 | 309734 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=N][NH1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][O][Ring1][Branch2] | c16n[nH]c2nc(C)cc(C)c12.C3(=O)CCC5C.CC4.O34.N56 |
CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1 | 187157 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCC(=O)N2C.c16ccc8cc1.C8C4=O.CC5.O56.N47 |
Cc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)c(C)c1 | 1838528 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.c14ccc(C#N)cc1.C5(O)CCC3=O.N34 |
Cc1ccc(O)c(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)c1 | 412035 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1ccc(O)c6c1.N14CCN5CC1.c17ccc(O)cc1.C46=O.C57=O |
O=C1CCC2(CCC(NC(=O)NCc3cccnc3)CC2)N1 | 1515258 | [O][=C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CCC2(CCC7CC2)N1.c18cccnc1.C45=O.N47.N56.C68 |
CCC(C)NC(=O)CSc1nc2ccccc2n(CC)c1=O | 450250 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][Ring1][N][=O] | c17nc2ccccc2n6c1=O.CCC4C.C3(=O)C5.N34.S57.C6C |
O=C(Cn1ccnn1)NC1CCN(c2ccc(Cl)c(F)c2)C1=O | 1747720 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][N][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O] | c16ccc(Cl)c(F)c1.C14CCN6C1=O.n15ccnn1.O=C3C5.N34 |
COc1ccc(OCCC(=O)NCc2cnc(C)s2)cc1 | 1935555 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18cnc(C)s1.C4CC3=O.CO5.O46.N37.C78 |
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