PC-Compounds ::= { { id { id cid 44413562 }, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 35, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 9, 12, 13, 14, 15, 19, 23, 24, 27, 20, 30, 75, 28, 35, 31, 35, 8, 36, 84, 38, 85, 10, 11, 45, 14, 46, 47, 15, 48, 49, 16, 50, 51, 17, 52, 53, 54, 55, 56, 57, 18, 58, 59, 18, 60, 61, 62, 63, 25, 26, 21, 22, 64, 23, 65, 66, 24, 67, 68, 69, 70, 71, 72, 28, 73, 29, 74, 32, 76, 77, 31, 31, 78, 34, 37, 40, 41, 34, 36, 38, 79, 36, 39, 80, 39, 81, 42, 82, 43, 83, 44, 86, 44, 87, 88 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 35, ltop 5, lbottom 6, right 36, rtop 33, rbottom 7, parity opposite, type planar } }, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 116303, 10, -4 }, { 12249, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 113335, 10, -4 }, { 128634, 10, -4 }, { 121901, 10, -4 }, { 116065, 10, -4 }, { 118366, 10, -4 }, { 110923, 10, -4 }, { 127871, 10, -4 }, { 123746, 10, -4 }, { 106798, 10, -4 }, { 112985, 10, -4 }, { 129933, 10, -4 }, { 121684, 10, -4 }, { 104736, 10, -4 }, { 112179, 10, -4 }, { 124552, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 117109, 10, -4 }, { 134057, 10, -4 }, { 45981, 10, -4 }, { 119171, 10, -4 }, { 13612, 10, -3 }, { 89282, 10, -4 }, { 128677, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 119171, 10, -4 }, { 116065, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112472, 10, -4 }, { 107646, 10, -4 }, { 10517, 10, -3 }, { 134067, 10, -4 }, { 128744, 10, -4 }, { 127023, 10, -4 }, { 129499, 10, -4 }, { 100602, 10, -4 }, { 105925, 10, -4 }, { 106788, 10, -4 }, { 112111, 10, -4 }, { 133209, 10, -4 }, { 135686, 10, -4 }, { 127881, 10, -4 }, { 122558, 10, -4 }, { 10146, 10, -3 }, { 98984, 10, -4 }, { 115099, 10, -4 }, { 1073, 10, -2 }, { 77331, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 111216, 10, -4 }, { 138672, 10, -4 }, { 80622, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 142013, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 128101, 10, -4 }, { 117991, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 41811, 10, -4 }, { 12456, 10, -4 }, { -5244, 10, -3 }, { -3744, 10, -3 }, { -2184, 10, -3 }, { -2684, 10, -3 }, { -4744, 10, -3 }, { -55488, 10, -4 }, { 32026, 10, -4 }, { 25347, 10, -4 }, { 28919, 10, -4 }, { 48489, 10, -4 }, { 44917, 10, -4 }, { 15562, 10, -4 }, { 19134, 10, -4 }, { 58274, 10, -4 }, { 54702, 10, -4 }, { 61381, 10, -4 }, { 267, 10, -3 }, { -4244, 10, -3 }, { -5244, 10, -3 }, { -3744, 10, -3 }, { -5744, 10, -3 }, { -4244, 10, -3 }, { -4008, 10, -4 }, { -436, 10, -4 }, { -5744, 10, -3 }, { -13793, 10, -4 }, { -10221, 10, -4 }, { -4244, 10, -3 }, { -169, 10, -2 }, { -5244, 10, -3 }, { -4244, 10, -3 }, { -3744, 10, -3 }, { -29888, 10, -4 }, { -39393, 10, -4 }, { -5244, 10, -3 }, { -5244, 10, -3 }, { -5744, 10, -3 }, { -4244, 10, -3 }, { -5744, 10, -3 }, { -3744, 10, -3 }, { -5244, 10, -3 }, { -4244, 10, -3 }, { 33952, 10, -4 }, { 30611, 10, -4 }, { 23035, 10, -4 }, { 29125, 10, -4 }, { 35057, 10, -4 }, { 43226, 10, -4 }, { 50802, 10, -4 }, { 44712, 10, -4 }, { 38779, 10, -4 }, { 15356, 10, -4 }, { 9424, 10, -4 }, { 1387, 10, -3 }, { 21446, 10, -4 }, { 5848, 10, -3 }, { 64412, 10, -4 }, { 59966, 10, -4 }, { 5239, 10, -3 }, { 6685, 10, -3 }, { 65206, 10, -4 }, { -4554, 10, -3 }, { -58266, 10, -4 }, { -51364, 10, -4 }, { -32691, 10, -4 }, { -32691, 10, -4 }, { -6219, 10, -3 }, { -6219, 10, -3 }, { -36614, 10, -4 }, { -43517, 10, -4 }, { -2082, 10, -4 }, { 3704, 10, -4 }, { -3124, 10, -3 }, { -6219, 10, -3 }, { -6219, 10, -3 }, { -12147, 10, -4 }, { -3124, 10, -3 }, { -5554, 10, -3 }, { -6364, 10, -3 }, { -3934, 10, -3 }, { -6364, 10, -3 }, { -4744, 10, -3 }, { -61381, 10, -4 }, { -3124, 10, -3 }, { -5554, 10, -3 }, { -3934, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 25, 26, 28, 29, 30, 30, 32, 32, 33, 33, 37, 38, 40, 41, 42, 43 }, aid2 { 25, 26, 28, 29, 31, 31, 34, 37, 40, 41, 34, 38, 39, 39, 42, 43, 44, 44 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 117, 10, 1 } }, { 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 8 }, { 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 3 }, { 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 6 }, { 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 '00000371F07FC0000000000000000000000000000001620000003C78 B1020000000058014000001C00180000000C28C1180431C083E20000A003246244008204002102 0218A880386498082022C0D191842008609000C8C8071080000E00008040000200000001008000 040000000000000000'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 "(3E)-N-(1-benzyl-4-piperidyl)-3-[5-[4-(1-piperidyl)-1-pipe ridyl]benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine" }, { 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 "(3E)-N-[1-(phenylmethyl)-4-piperidinyl]-3-[5-[4-(1-piperid inyl)-1-piperidinyl]-2-benzimidazolylidene]-1,2-dihydroindazol-5-amine" }, { 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 "(3E)-N-(1-benzylpiperidin-4-yl)-3-[5-(4-pipe ridin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine" }, { 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 "(3E)-N-(1-benzylpiperidin-4-yl)-3-[5-(4-piperidin-1-ylpipe ridin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine" }, { 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 "(3E)-N-[1-(phenylmethyl)piperidin-4-yl]-3-[5-(4-piperidin- 1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine" }, { 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 "(1-benzyl-4-piperidyl)-[(3E)-3-[5-(4-piperidinopiperidino) benzimidazol-2-ylidene]indazolin-5-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H44N8/c1-3-7-26(8-4-1)25-42-19-13-27(14-20-42) 37-28-9-11-32-31(23-28)35(41-40-32)36-38-33-12-10-30(24-34(33)39-36)44-21-15-2 9(16-22-44)43-17-5-2-6-18-43/h1,3-4,7-12,23-24,27,29,37,40-41H,2,5-6,13-22,25H 2/b36-35+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NPVHDRKRPVGIBX-ULDVOPSXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "588.36889344" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H44N8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "588.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2CCN(CC2)C3=CC4=NC(=C5C6=C(C=CC(=C6)NC7CCN(CC7) CC8=CC=CC=C8)NN5)N=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2CCN(CC2)C3=CC4=N/C(=C/5\C6=C(C=CC(=C6)NC7CCN(C C7)CC8=CC=CC=C8)NN5)/N=C4C=C3" }, { 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 { 705, 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 "588.36889344" } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }