PC-Compounds ::= { { id { id cid 10128616 }, atoms { aid { 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 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40 }, aid2 { 14, 10, 11, 12, 7, 13, 14, 14, 15, 52, 26, 28, 27, 30, 8, 9, 41, 10, 42, 43, 11, 44, 45, 46, 47, 48, 49, 16, 50, 51, 15, 17, 18, 19, 20, 21, 53, 22, 54, 23, 55, 24, 56, 22, 57, 58, 25, 59, 25, 60, 26, 27, 29, 30, 31, 34, 35, 32, 36, 61, 33, 62, 36, 39, 37, 63, 38, 64, 65, 40, 66, 40, 67, 68, 69, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 8105, 10, -3 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 93602, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 10665, 10, -3 }, { 90555, 10, -4 }, { 103543, 10, -4 }, { 89942, 10, -4 }, { 116435, 10, -4 }, { 110222, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 123113, 10, -4 }, { 120007, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 103972, 10, -4 }, { 87822, 10, -4 }, { 83836, 10, -4 }, { 113369, 10, -4 }, { 109383, 10, -4 }, { 83836, 10, -4 }, { 87822, 10, -4 }, { 109383, 10, -4 }, { 113369, 10, -4 }, { 100723, 10, -4 }, { 104708, 10, -4 }, { 89941, 10, -4 }, { 118361, 10, -4 }, { 108296, 10, -4 }, { 95312, 10, -4 }, { 81282, 10, -4 }, { 12918, 10, -3 }, { 124147, 10, -4 }, { 81282, 10, -4 }, { 67252, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 23284, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 95312, 10, -4 } }, y { { 36337, 10, -4 }, { 3608, 10, -4 }, { 33608, 10, -4 }, { 48906, 10, -4 }, { -21392, 10, -4 }, { -41392, 10, -4 }, { 23608, 10, -4 }, { 18608, 10, -4 }, { 18608, 10, -4 }, { 8608, 10, -4 }, { 8608, 10, -4 }, { -6392, 10, -4 }, { 39444, 10, -4 }, { 39444, 10, -4 }, { 48949, 10, -4 }, { -11392, 10, -4 }, { 37382, 10, -4 }, { 56392, 10, -4 }, { -21392, 10, -4 }, { -6392, 10, -4 }, { 44825, 10, -4 }, { 5433, 10, -3 }, { -26392, 10, -4 }, { -11392, 10, -4 }, { -21392, 10, -4 }, { -26392, 10, -4 }, { -36392, 10, -4 }, { -26392, 10, -4 }, { -41392, 10, -4 }, { -36392, 10, -4 }, { -21046, 10, -4 }, { -41739, 10, -4 }, { -366, 10, -2 }, { -51392, 10, -4 }, { -36392, 10, -4 }, { -26184, 10, -4 }, { -56392, 10, -4 }, { -41392, 10, -4 }, { -41634, 10, -4 }, { -51392, 10, -4 }, { 26708, 10, -4 }, { 24434, 10, -4 }, { 17531, 10, -4 }, { 17531, 10, -4 }, { 24434, 10, -4 }, { 9684, 10, -4 }, { 2782, 10, -4 }, { 2782, 10, -4 }, { 9684, 10, -4 }, { -12218, 10, -4 }, { -5316, 10, -4 }, { 53909, 10, -4 }, { 31488, 10, -4 }, { 62285, 10, -4 }, { -24492, 10, -4 }, { -192, 10, -4 }, { 43546, 10, -4 }, { 58945, 10, -4 }, { -32592, 10, -4 }, { -8292, 10, -4 }, { -14846, 10, -4 }, { -47938, 10, -4 }, { -54492, 10, -4 }, { -30192, 10, -4 }, { -23063, 10, -4 }, { -62592, 10, -4 }, { -38292, 10, -4 }, { -36276, 10, -4 }, { -44754, 10, -4 }, { -46991, 10, -4 }, { -54492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 13, 13, 15, 16, 16, 17, 18, 19, 20, 21, 23, 24, 26, 28, 28, 29, 29, 30, 31, 32, 33, 34, 35, 37, 38 }, aid2 { 13, 14, 14, 15, 26, 28, 27, 30, 15, 17, 18, 19, 20, 21, 22, 23, 24, 22, 25, 25, 27, 30, 31, 34, 35, 32, 36, 33, 36, 37, 38, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 845, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07FA0000000000000000000000000000001600000003C78 C1820000000058B1F400001E00100000000C28C11E0433C0B3C81000A803246254008280242112 200898203874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] -4-piperidyl]-1H-benzimidazol-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]- 4-piperidinyl]-1H-benzimidazol-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-benzimidazol-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]p iperidin-4-yl]-1H-benzimidazol-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl] piperidin-4-yl]-1H-benzimidazol-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piper idyl]-1H-benzimidazol-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H31N5O/c1-23-11-16-28-30(21-23)36-32(25-7-3-2- 4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29 (31)37-34(39)40/h2-16,21,27H,17-20,22H2,1H3,(H,37,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IUNXXEDCSLVUNX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.25286063" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H31N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C7=CC=CC=C7NC6=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C7=CC=CC=C7NC6=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 614, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "525.25286063" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }