56588065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 9 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 43 43 44 45 45 45 45 46 78 46 14 15 17 16 19 58 16 20 30 32 31 34 12 13 16 47 14 48 49 15 50 51 52 53 54 55 18 56 57 21 22 20 23 24 25 59 26 60 28 61 29 62 27 63 27 64 30 29 65 66 31 33 34 35 38 39 36 40 67 37 68 40 43 41 69 42 70 71 44 72 44 73 74 75 76 77 46 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 12.3892 12.0232 13.3892 14.6213 13.7553 8.396 7.5913 9.2007 4.0659 4.0659 8.396 7.53 9.262 7.53 9.262 8.396 8.396 7.53 7.896 8.896 6.6639 7.53 7.396 9.396 5.7979 6.6639 5.7979 7.896 8.896 4.9319 4.9319 3.1998 5.7979 3.1998 2.3059 2.3059 1.3998 6.6639 5.7979 1.3998 7.53 6.6639 0.5357 7.53 12.8892 13.7553 8.9329 7.3179 6.9194 9.8726 9.4741 6.9194 7.3179 9.4741 9.8726 8.608 9.0066 7.0019 6.6639 8.0669 6.776 10.016 5.261 6.6639 7.586 9.206 2.3131 2.3131 6.6639 5.261 0.8641 8.0669 6.6639 0.2237 0 0.8478 8.0669 15.1582 7.2584 5.8924 5.5264 6.3924 7.8924 6.62 10.2036 10.2036 4.12 2.12 8.62 8.12 8.12 7.12 7.12 9.62 5.62 5.12 11.1498 11.1498 5.62 4.12 12.0159 12.0159 5.12 3.62 4.12 12.8819 12.8819 3.62 2.62 3.62 2.12 2.62 4.1547 2.0853 2.5992 2.62 1.12 3.6408 2.12 0.62 2.0958 1.12 6.3924 6.8924 8.93 8.7026 8.0123 8.0123 8.7026 7.2277 6.5374 6.5374 7.2277 5.0374 5.7277 10.011 6.24 3.81 12.0159 12.0159 5.43 3 13.4188 13.4188 4.7746 1.4654 3.24 0.81 3.9529 2.43 0 2.6316 1.7838 1.5601 0.81 6.7024 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 18 18 19 19 20 21 22 23 24 25 26 28 30 32 32 33 33 34 35 36 37 38 39 41 42 16 19 16 20 30 32 31 34 21 22 20 23 24 25 26 28 29 27 27 29 31 34 35 38 39 36 40 37 40 41 42 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1800000000000000000000000000001600000003C78C1820000000058B1FE00001F00100800000D08C19F1433D8B7C99200A80326F26C0082802DA112A00999203874988868E2C09991942008689002C8C8271080C00E48000040000000209000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)-1-piperidyl]methyl]phenyl]-6-methyl-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)-1-piperidinyl]methyl]phenyl]-6-methyl-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1<I>H</I>-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methyl-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methyl-3-phenylquinoxaline;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methyl-3-phenyl-quinoxaline;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[4-(1H-benzimidazol-2-yl)piperidino]methyl]phenyl]-6-methyl-3-phenyl-quinoxaline;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H31N5.C2HF3O2/c1-23-11-16-30-31(21-23)36-32(25-7-3-2-4-8-25)33(35-30)26-14-12-24(13-15-26)22-39-19-17-27(18-20-39)34-37-28-9-5-6-10-29(28)38-34;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,37,38);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOQCKHAZPBVPHD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 623.25080977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H32F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 623.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)C6=NC7=CC=CC=C7N6.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)C6=NC7=CC=CC=C7N6.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 623.25080977 46 0 0 0 0 0 0 0 2 -1