PC-Compounds ::= { { id { id cid 56588048 }, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, element { cl, f, f, f, o, o, 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, 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, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 45, 46, 47 }, aid2 { 28, 47, 47, 47, 20, 48, 79, 48, 16, 17, 18, 13, 19, 20, 20, 21, 60, 32, 34, 33, 36, 14, 15, 49, 16, 50, 51, 17, 52, 53, 54, 55, 56, 57, 22, 58, 59, 21, 23, 24, 25, 26, 27, 61, 28, 62, 29, 63, 30, 64, 28, 65, 31, 66, 31, 67, 32, 33, 35, 36, 37, 39, 40, 38, 42, 68, 41, 69, 43, 70, 44, 71, 42, 45, 72, 46, 73, 46, 74, 75, 76, 77, 78, 48 }, order { single, single, single, single, double, single, single, 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, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 112043, 10, -4 }, { 41594, 10, -4 }, { 45254, 10, -4 }, { 55254, 10, -4 }, { 66407, 10, -4 }, { 67574, 10, -4 }, { 58914, 10, -4 }, { 8396, 10, -3 }, { 8396, 10, -3 }, { 7896, 10, -3 }, { 40659, 10, -4 }, { 40659, 10, -4 }, { 8396, 10, -3 }, { 9262, 10, -3 }, { 753, 10, -2 }, { 9262, 10, -3 }, { 753, 10, -2 }, { 8396, 10, -3 }, { 92007, 10, -4 }, { 75913, 10, -4 }, { 88901, 10, -4 }, { 753, 10, -2 }, { 101792, 10, -4 }, { 95579, 10, -4 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 108471, 10, -4 }, { 105364, 10, -4 }, { 57979, 10, -4 }, { 66639, 10, -4 }, { 57979, 10, -4 }, { 49319, 10, -4 }, { 49319, 10, -4 }, { 31998, 10, -4 }, { 57979, 10, -4 }, { 31998, 10, -4 }, { 23059, 10, -4 }, { 23059, 10, -4 }, { 57979, 10, -4 }, { 66639, 10, -4 }, { 13998, 10, -4 }, { 13998, 10, -4 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 5357, 10, -4 }, { 753, 10, -2 }, { 50254, 10, -4 }, { 58914, 10, -4 }, { 89329, 10, -4 }, { 98726, 10, -4 }, { 94741, 10, -4 }, { 73179, 10, -4 }, { 69194, 10, -4 }, { 94741, 10, -4 }, { 98726, 10, -4 }, { 69194, 10, -4 }, { 73179, 10, -4 }, { 8608, 10, -3 }, { 90066, 10, -4 }, { 75298, 10, -4 }, { 103718, 10, -4 }, { 93653, 10, -4 }, { 66639, 10, -4 }, { 80669, 10, -4 }, { 114537, 10, -4 }, { 5261, 10, -3 }, { 66639, 10, -4 }, { 23131, 10, -4 }, { 23131, 10, -4 }, { 5261, 10, -3 }, { 66639, 10, -4 }, { 8641, 10, -4 }, { 66639, 10, -4 }, { 80669, 10, -4 }, { 2237, 10, -4 }, { 0, 10, 0 }, { 8478, 10, -4 }, { 80669, 10, -4 }, { 72944, 10, -4 } }, y { { 124365, 10, -4 }, { 148607, 10, -4 }, { 162268, 10, -4 }, { 144947, 10, -4 }, { 9893, 10, -3 }, { 153607, 10, -4 }, { 168607, 10, -4 }, { 662, 10, -2 }, { 962, 10, -2 }, { 111498, 10, -4 }, { 412, 10, -2 }, { 212, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 102036, 10, -4 }, { 102036, 10, -4 }, { 111541, 10, -4 }, { 512, 10, -2 }, { 99974, 10, -4 }, { 118984, 10, -4 }, { 562, 10, -2 }, { 412, 10, -2 }, { 107417, 10, -4 }, { 116922, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 41547, 10, -4 }, { 20853, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 25992, 10, -4 }, { 36408, 10, -4 }, { 62, 10, -2 }, { 212, 10, -2 }, { 20958, 10, -4 }, { 112, 10, -2 }, { 153607, 10, -4 }, { 158607, 10, -4 }, { 893, 10, -2 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 72277, 10, -4 }, { 65374, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 116502, 10, -4 }, { 94081, 10, -4 }, { 124878, 10, -4 }, { 624, 10, -2 }, { 381, 10, -2 }, { 106138, 10, -4 }, { 543, 10, -2 }, { 3, 10, 0 }, { 47746, 10, -4 }, { 14654, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 39529, 10, -4 }, { 0, 10, 0 }, { 243, 10, -2 }, { 26316, 10, -4 }, { 17838, 10, -4 }, { 15601, 10, -4 }, { 81, 10, -2 }, { 156707, 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 { 9, 9, 10, 10, 11, 11, 12, 12, 19, 19, 21, 22, 22, 23, 24, 25, 26, 27, 29, 30, 32, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 43, 44 }, aid2 { 19, 20, 20, 21, 32, 34, 33, 36, 21, 23, 24, 25, 26, 27, 28, 29, 30, 28, 31, 31, 33, 36, 37, 39, 40, 38, 42, 41, 43, 44, 42, 46, 46 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 966, 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 "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07FB1800400000000000000000000000001600000003C78 C1820000000058B1F400001F02100800000C2AC19E3433C8B3C81200A80324F25C008280242117 200898203876988860E2C1D391942008689602C8C8271080C00E48004040020000209000808004 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloro-3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)pheny l]methyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloro-3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl ]methyl]-4-piperidinyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloro-3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl ]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloro-3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl ]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloranyl-3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)ph enyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-tris(fluoranyl)ethanoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-chloro-3-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl ]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H30ClN5O.C2HF3O2/c1-22-7-13-28-29(19-22)37-32( 24-5-3-2-4-6-24)33(36-28)25-10-8-23(9-11-25)21-39-17-15-27(16-18-39)40-31-14-1 2-26(35)20-30(31)38-34(40)41;3-2(4,5)1(6)7/h2-14,19-20,27H,15-18,21H2,1H3,(H,3 8,41);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GFHDOCMPJCYDOO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "673.2067520" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H31ClF3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "674.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C7=C(C=C(C=C7)Cl)NC6=O.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(C C5)N6C7=C(C=C(C=C7)Cl)NC6=O.C(=O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "673.2067520" } }, count { heavy-atom 48, 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 2, tautomers -1 } } }