SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(c1ccc(F)cc1F)N1CCN(c2ccc(O)cc2)CC1 | 901261 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15ccc(F)cc1F.N13CCN4CC1.c14ccc(O)cc1.O=C35 |
COCCCCNS(=O)(=O)c1cc(N)cc(F)c1 | 972727 | [C][O][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][F][=C][Ring1][Branch2] | S4(=O)(=O)c1cc(N)cc(F)c1.C2CCC3.CO2.N34 |
CCCn1cc(CCNC(=O)c2ccc(OC)cc2)c2cccnc21 | 868289 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n17cc8c2cccnc21.c16ccc4cc1.CCC7.C8C5.C36=O.N35.O4C |
CCCCn1nc(C(=O)NC(C)c2ccccc2)ccc1=O | 217377 | [C][C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c17ccccc1.CCCC6.C35=O.C47C.N34 |
Cc1cc(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(C)n1C | 150524 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C] | Cc1cc5c(C)n1C.c16c(F)cccc1Cl.C5(=O)C4.C3(=O)C6.O34 |
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(F)c3)c2n1 | 221406 | [C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c15nc4c2[nH]c(=O)n6c2n1.c16cccc(F)c1.C4(N)=O.CC5 |
CC(=O)N1CCCC(C(=O)N2CCC3(CCC(=O)N(C)C3)CC2)C1 | 1405860 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=N][C][Ring2][Ring1][Branch1] | N15CCC2(CCC(=O)N(C)C2)CC1.N14CCCC6C1.CC4=O.C56=O |
O=C(NCc1cccnc1-n1cncn1)c1ccncc1 | 534303 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccnc16.c14ccncc1.n16cncn1.O=C24.N23.C35 |
COc1cccc(C(=O)N2CCCCC2C(=O)N2CCOCC2)c1 | 902613 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.N13CCCCC16.N14CCOCC1.C37=O.C46=O.CO5 |
Cc1cc(C)c(CNc2ncc(S(N)(=O)=O)s2)c(C)c1 | 938576 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c5c(C)c1.c14ncc(S(N)(=O)=O)s1.C35.N34 |
Cc1ccccc1OCc1nc(C#N)c(NCc2cccnc2)o1 | 13356 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C] | c17nc(C#N)c6o1.Cc1ccccc14.c18cccnc1.O34.C37.N56.C58 |
O=C(CN1CCOC1=O)N1CCC(CCn2cccn2)CC1 | 1240291 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | N13CCC6CC1.N15CCOC1=O.n14cccn1.O=C3C5.C6C4 |
NC(=O)CNC(=O)c1cccc(NC(=O)C2CC=CC2)c1 | 1165713 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.C17CC=CC1.NC(=O)C5.C38=O.C47=O.N35.N46 |
NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 | 1586677 | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P] | c15nc4cc6n1.c16ccc(F)cc1.NC(=O)C3.C4(F)(F)F.S35 |
Cn1cc(S(=O)(=O)Oc2ccc3ccccc3c2)c(=O)n(C)c1=O | 89404 | [C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1cc(S(=O)(=O)O4)c(=O)n(C)c1=O.c14ccc2ccccc2c1 |
CC(=O)NCCNC(=O)NC(C)(C)Cc1ccccc1C | 1137413 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c18ccccc1C.C7(C)(C)C8.CC2=O.C5C6.C34=O.N25.N36.N47 |
O=C(NCc1ccoc1)c1ccc(OC(F)F)cc1 | 1828342 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.c16ccoc1.O3C(F)F.O=C25.N24.C46 |
CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | 1830696 | [C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C16CCN5CC1.C17CCCCC1.C34=O.C57=O.CN3.N46 |
CCCN(CCC)C(=O)c1c(-c2ccccc2)cnnc1N | 1885876 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N] | c16c7cnnc1N.c17ccccc1.CCC4.N345.C5CC.C36=O |
COCc1nc(-c2cccc(OC)c2OC)sc1CO | 1722602 | [C][O][C][C][N][=C][Branch1][#C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][S][C][=Ring1][#C][C][O] | c18cccc4c15.c16nc8sc17.CO3.C36.O4C.O5C.C7O |
CC(=O)c1ccccc1NCCOc1ccccc1 | 1534197 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc15.c13ccccc1.CC6=O.C4C2.N45.O23 |
CCOc1ccc(S(=O)(=O)NCc2ccsc2)cc1C | 258314 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S][C] | c14ccc(S6(=O)=O)cc1C.c17ccsc1.CC3.O34.N56.C57 |
Cn1c(CNC(=O)Cc2cn3ccsc3n2)nc2ccccc21 | 968663 | [C][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c6nc2ccccc21.c17cn2ccsc2n1.C4(=O)C7.C56.N45 |
NC(=O)c1ccc(CN2CCc3c(N)cccc3C2)cc1 | 1816478 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C] | N14CCc2c(N)cccc2C1.c15ccc6cc1.NC5=O.C46 |
O=C(c1ccccn1)N(Cc1ccco1)c1ccccn1 | 1110186 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccn1.c14ccccn1.c16ccco1.O=C25.N234.C36 |
CC1CCN(C(=O)CSc2ccc3c(c2)OCCCO3)CC1 | 1931188 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCCO2.CC1CCN4CC1.C4(=O)C5.S56 |
O=C(Cc1cccc2cccnc12)OCCC1CCCO1 | 1332688 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][O][Ring1][Branch1] | c16cccc2cccnc12.C15CCCO1.O=C3C6.C4C5.O34 |
Nc1nc(C2CCCO2)ncc1C(=O)NC1CCCCC1 | 1131977 | [N][C][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Nc1nc6ncc15.C14CCCCC1.C16CCCO1.C35=O.N34 |
Cc1ccsc1C(=O)NCCNc1cccc(F)c1C#N | 1823467 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] | c15cccc(F)c1C#N.Cc1ccsc16.C26=O.C3C4.N23.N45 |
COC(=O)c1c(C)cc(C)n2nc(-c3ccc(F)cc3)nc12 | 1254871 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][N] | c15c(C)cc(C)n2nc6nc12.c16ccc(F)cc1.C45=O.CO4 |
CCn1nnc2c(=O)n(Cc3cc(C)ccc3C)cnc21 | 253414 | [C][C][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=N][C][=Ring1][S][Ring2][Ring1][Ring1] | n14nnc2c(=O)n5cnc21.c16cc(C)ccc1C.CC4.C56 |
CC1(C)C(NC(=O)CCN2C(=O)CCc3ccccc32)C2CCOC21 | 1183736 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][Branch2] | C4(=O)CCN1C(=O)CCc2ccccc21.CC1(C)C5C2CCOC21.N45 |
CS(=O)(=O)NCCCNC(=O)Nc1ccc(Cl)c(F)c1 | 653015 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(Cl)c(F)c1.CS6(=O)=O.C4CC5.C23=O.N46.N25.N37 |
CC(CC(=O)c1ccco1)NC(=O)Cc1ccc(O)cc1Cl | 1932176 | [C][C][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl] | c15ccc(O)cc1Cl.CC3CC4=O.c14ccco1.C2(=O)C5.N23 |
O=C1CC(NS(=O)(=O)c2cccc(F)c2)CN1C1CC1 | 1081121 | [O][=C][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][Ring1][S][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1cccc(F)c1.O=C1CC4CN15.C15CC1.N34 |
O=c1c(Cl)c(Cl)cnn1S(=O)(=O)c1ccccc1 | 452798 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Cl)c(Cl)cnn1S(=O)(=O)c1ccccc1 |
O=C(C1CCCC1)N1CCN(c2ncnc3cccc(F)c23)CC1 | 1667153 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P] | c15ncnc2cccc(F)c12.N14CCN5CC1.C16CCCC1.O=C46 |
CCNC(=O)c1ccc(Cl)cc1NC(=O)COC | 622676 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C] | c17ccc(Cl)cc16.C3(=O)C4.C27=O.CC5.N25.N36.O4C |
Nc1nc(CN2CCc3cc(F)ccc3C2)nc2ccccc12 | 1415289 | [N][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Nc1nc5nc2ccccc12.N14CCc2cc(F)ccc2C1.C45 |
CCCc1nnc(NC(=O)Nc2ccc(Br)cc2)s1 | 12849 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(Br)cc1.c17nnc5s1.CCC7.C34=O.N35.N46 |
O=C(NC1(c2ccc(Cl)c(Cl)c2)CC1)C1COCCO1 | 1661278 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][O][C][C][O][C][C][O][Ring1][=Branch1] | c16ccc(Cl)c(Cl)c1.C15COCCO1.C146CC1.O=C35.N34 |
Cc1nn(-c2ccccc2)c(C)c1NC(C)C(=O)N1CCCC1 | 759947 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nn6c(C)c15.c16ccccc1.C4(C)C3=O.N13CCCC1.N45 |
Cc1cc(C(=O)N(Cc2ccco2)CC2CCCO2)n(C)n1 | 1579486 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc6n(C)n1.c18ccco1.C17CCCO1.C36=O.N345.C48.C57 |
CCC(=O)c1ccc(OCC(=O)N2CCCC(O)C2)cc1 | 1875001 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc5cc1.N13CCCC(O)C1.CCC6=O.C4C3=O.O45 |
CCCOc1ccccc1NC(=O)NCc1ccnc(OC)c1 | 584544 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c16ccccc18.c19ccnc5c1.CCC4.C23=O.O46.N28.N37.C79.O5C |
CCCC(=O)N1CCN(c2ccc(-n3cccn3)nn2)CC1 | 249253 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P] | N14CCN5CC1.c15ccc6nn1.CCCC4=O.n16cccn1 |
Cc1ccc(SCC(=O)Nc2nnc(Cc3cccs3)o2)cc1 | 255627 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9cc1.c16nnc7o1.c18cccs1.C5C4=O.S59.N46.C78 |
COC(=O)c1cc(COc2ccc(C(C)=O)cc2OC)oc1C | 159728 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][O][C][=Ring2][Ring1][C][C] | c15ccc8cc16.c17cc9oc1C.C37=O.C8(C)=O.CO3.C49.O45.O6C |
COCc1ccc(C(=O)Nc2ccncc2F)cc1 | 1481316 | [C][O][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S] | c17ccc6cc1.c15ccncc1F.C36=O.CO4.C47.N35 |
CN(Cc1ccc(C#N)cc1)C(=O)Nc1cnc(C(C)(C)C)nc1 | 934176 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c17ccc(C#N)cc1.c15cnc6nc1.C6(C)(C)C.CN24.C23=O.C47.N35 |
O=C(Nc1ccc(Cl)cn1)c1ccc(F)cc1F | 386713 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c13ccc(Cl)cn1.O=C24.N23 |
Cc1csc(CCNC(=O)N2CCN(c3ncccn3)CC2)n1 | 1828138 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | N15CCN7CC1.Cc1csc8n1.c17ncccn1.C8C6.C45=O.N46 |
CC(=O)Nc1cc(C(=O)Nc2n[nH]c(C)n2)cc(C(F)(F)F)c1 | 1270659 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | c16cc7cc8c1.c15n[nH]c(C)n1.C8(F)(F)F.CC3=O.C47=O.N36.N45 |
O=C(Nc1ccccc1F)N(Cc1ccncc1)Cc1cccnc1 | 725527 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccc1F.c17ccncc1.c18cccnc1.O=C23.N345.N26.C47.C58 |
COc1ccc(S(=O)(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C)c1 | 1382107 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c14ccc(S5(=O)=O)c(C)c1.c16cccc7c1.c17cn[nH]c1.CO4.N56 |
O=C(NCC#CCOc1cccnc1)c1cc2ccccc2o1 | 1399915 | [O][=C][Branch1][#C][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.c15cccnc1.C6C#CC4.O=C37.N36.O45 |
CC(Oc1ccccc1N)C(=O)N1CCN(C)CC1 | 553292 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c14ccccc1N.N12CCN(C)CC1.CC3C2=O.O34 |
CSc1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O | 1634663 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | S2(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O.c14ccccc13.CS4.N23 |
C=CCNC(=O)C(C)OC(=O)c1ccc(-n2cccc2)cc1 | 151665 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.C4(=O)C5C.n18cccc1.C=CC6.C37=O.N46.O35 |
O=C(NCc1cc(F)ccc1F)c1c[nH]c2cccc(F)c12 | 1391594 | [O][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.c16cc(F)ccc1F.O=C35.N34.C46 |
O=C(CN1CCN(C(=O)CO)CC1)NCCC1=CCCCC1 | 1328726 | [O][=C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C5CC1=CCCCC1.N14CCN3CC1.O=C2C4.C3(=O)CO.N25 |
Cc1c(C(=O)N(C(C)C)C2CCCCC2)cnn1-c1ccncc1 | 1914964 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c6cnn17.C15CCCCC1.c17ccncc1.C36=O.N345.C4(C)C |
Cc1cc(NC(=O)NCC(C)CN2CCCC2=O)no1 | 681642 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][O][Ring2][Ring1][Ring1] | Cc1cc6no1.N17CCCC1=O.C5C(C)C7.C34=O.N36.N45 |
COc1ccccc1CNC(=O)Cc1nnc(-c2ccncc2)o1 | 870873 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] | c14ccccc17.c16nnc8o1.c18ccncc1.C3(=O)C6.CO4.C57.N35 |
CC(=O)Nc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)cc1 | 770883 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c19ccc(Cl)cc1.C169CCC1.CC4=O.C58=O.N47.N56 |
CCc1cc(N2CCC(CO)CC2)n2nc3nc(C)cc(C)c3c2n1 | 224016 | [C][C][C][C][=C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][N][=Ring2][Ring1][#Branch1] | c15cc4n2nc3nc(C)cc(C)c3c2n1.N14CCC6CC1.CC5.C6O |
CC(=O)N(c1nc(CNc2ccn(CC(F)F)n2)cs1)C1CC1 | 1925326 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][N][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2][=C][S][Ring1][S][C][C][C][Ring1][Ring1] | c15nc9cs1.c16ccn8n1.C8C(F)F.CC3=O.N357.C17CC1.C49.N46 |
O=C(NC1CC(=O)N(C2CC2)C1)N(Cc1ccco1)Cc1ccco1 | 1218604 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | C17CC(=O)N%10C1.c18ccco1.c19ccco1.O=C34.C1%10CC1.N456.N37.C58.C69 |
CS(=O)(=O)NCCSc1cc(Cl)ccc1Cl | 1197494 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.CS4(=O)=O.C2C3.N24.S35 |
CC(C)Oc1ccc(-c2ccc(C#N)c(=O)n2C2CC2)cc1 | 1250298 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c16ccc(C#N)c(=O)n15.c14ccc6cc1.CC3C.C15CC1.O34 |
CCCNC(=O)CNC(=O)c1cc(F)cc2nc(C)c(C)nc12 | 651123 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][=N][Ring1][Branch2] | c17cc(F)cc2nc(C)c(C)nc12.C3(=O)C6.CCC5.C47=O.N35.N46 |
Cc1ccc(NC(=O)C(C)n2nc(-c3ccccc3)ccc2=O)cc1 | 592294 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch2] | n16nc7ccc1=O.Cc1ccc5cc1.c17ccccc1.C4(=O)C6C.N45 |
Cc1nc(C2COCCN2C(=O)c2ccoc2)cs1 | 1752916 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][S][Ring2][Ring1][C] | C15COCCN13.Cc1nc5cs1.c14ccoc1.C34=O |
COc1cccc(OCC(=O)c2cn(C)c3ccccc23)c1 | 557139 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17cn(C)c2ccccc12.c15cccc6c1.C4C7=O.CO5.O46 |
CCC(OC)C(=O)Nc1ccc(-c2c[nH]cn2)cc1 | 1661060 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CCC4C3=O.c16c[nH]cn1.O4C.N35 |
Cc1ccc(C)c(SCC(=O)NCCC(=O)N2CCCC2)c1 | 632648 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c7c1.C5CC4=O.N14CCCC1.C6C3=O.S67.N35 |
CC(=O)NCCNC(=O)N(C)Cc1ccc(Cl)cc1 | 676737 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.CC2=O.C5C6.C34=O.N47C.N25.N36.C78 |
COc1ccc(C(C)NC(=O)c2ccc(F)cc2Cl)cc1OC | 138252 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c17ccc(F)cc1Cl.C68C.C37=O.CO4.N36.O5C |
Cc1cc(CC(C)NC(=O)c2ccc3[nH]c(C)nc3c2)[nH]n1 | 914574 | [C][C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Branch1] | c16ccc2[nH]c(C)nc2c1.Cc1cc7[nH]n1.C7C5C.C46=O.N45 |
CC(C)c1ncc(Cl)c(C(=O)N(C)c2ccccc2F)n1 | 718805 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][C] | c16ncc(Cl)c5n1.c14ccccc1F.CC6C.C35=O.N34C |
CC1CCN(C(=O)c2cncc(-c3cccc(F)c3)c2)CC1 | 475395 | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.c15cncc6c1.c16cccc(F)c1.C45=O |
Cc1ccc(CNC(=O)C2Cc3ccccc3C(=O)O2)c(C)c1 | 606720 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C16Cc2ccccc2C(=O)O1.Cc1ccc7c(C)c1.C46=O.C57.N45 |
CCN(Cc1cccc(C)c1)C(=O)CNC(=O)c1ccsc1 | 755402 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c18cccc(C)c1.c17ccsc1.C2(=O)C6.N245.C37=O.CC4.C58.N36 |
CN(CCc1ccccc1)Cc1nc(N)nc(N)n1 | 1834822 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c14nc(N)nc(N)n1.c15ccccc1.CN23.C2C5.C34 |
CC(NC(=O)C(C)(C)C)C(=O)NC1CCc2ccccc21 | 245572 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.C3(=O)C(C)(C)C.CC5C4=O.N35 |
CCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)[nH]c1=O | 105191 | [C][C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][NH1][C][Ring2][Ring1][Ring1][=O] | c15c(C)nc6[nH]c1=O.N13C(C)CCCC1C.C4C3=O.CC5.S46 |
Cc1ccnc(N(C)C2CCN(c3ccccc3)C2=O)n1 | 1716418 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=N][Ring2][Ring1][Ring2] | Cc1ccnc4n1.C15CCN6C1=O.c16ccccc1.N45C |
C=CCc1cc(OC)c(O)c(C(=O)NC(C)(C)CO)c1 | 81435 | [C][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][P] | c16cc3c(O)c5c1.C4(C)(C)CO.C=CC6.C25=O.O3C.N24 |
O=C(Cc1ccccc1F)N1CCCC(CO)(CC2CC2)C1 | 1408084 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][Branch1][Ring1][C][O][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][N] | N13CCCC45C1.c17ccccc1F.O=C3C7.C16CC1.C4O.C56 |
COCCNC(=O)C1(c2ccc(NS(C)(=O)=O)cc2)CC1 | 283144 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][C][Ring1][=C] | c19ccc7cc1.C189CC1.S6(C)(=O)=O.C4C5.C38=O.CO4.N35.N67 |
COc1ccc(C2CSc3nnc(CC(C)C)n3N2)cc1 | 470508 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | C16CSc2nnc5n2N1.c14ccc6cc1.C5C(C)C.CO4 |
CCC(C)c1noc(C2CCCCN2C(=O)Cc2cccs2)n1 | 538525 | [C][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | C16CCCCN13.c14noc6n1.c15cccs1.CCC4C.C3(=O)C5 |
CCn1nc(C)c2c(C(=O)Nc3nccc(C)n3)cc(C)nc21 | 432919 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Branch1][C][C][N][=C][Ring1][P][Ring2][Ring1][Branch1] | n17nc(C)c2c6cc(C)nc21.c15nccc(C)n1.C46=O.CC7.N45 |
COc1cc(C)c(Cl)c(C)c1C(O)CCCCO | 1581799 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][C][C][C][O] | c12cc(C)c(Cl)c(C)c13.C3(O)CCCCO.CO2 |
CC(=O)Nc1ccccc1OCc1nnnn1C1CC1 | 1061360 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15ccccc14.c16nnnn17.CC2=O.C17CC1.N25.O34.C36 |
CCCN(CC(F)(F)F)C(=O)c1ccc(CNC(N)=O)cc1 | 807563 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O] | c17ccc8cc1.C5C(F)(F)F.CCC4.N245.C27=O.C3(N)=O.C68.N36 |
COCCOCCC(=O)NC1C(C)CCCC1C | 920090 | [C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C] | C16C(C)CCCC1C.C5CC2=O.C3C4.CO3.O45.N26 |
O=C(CSc1cccc2cccnc12)NC1C=Cc2ccccc21 | 822225 | [O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15cccc2cccnc12.N3C1C=Cc2ccccc21.O=C3C4.S45 |
CC(=O)Nc1ccc2nc(NC(=O)Cc3ccc(C)cc3)sc2c1 | 376657 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c17ccc2nc6sc2c1.c18ccc(C)cc1.C5(=O)C8.CC4=O.N47.N56 |
CCN(CC)c1ccc(S(=O)(=O)N(C(C)C)C(C)C)cn1 | 514309 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=N][Ring1][S] | c17ccc(S6(=O)=O)cn1.N237.N456.C4(C)C.C5(C)C.CC2.C3C |
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