PC-Compounds ::= { { id { id cid 70165217 }, 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 }, element { o, o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 22, 28, 23, 29, 11, 12, 46, 14, 15, 49, 15, 17, 16, 18, 8, 9, 10, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 14, 44, 45, 47, 48, 16, 19, 18, 20, 21, 24, 50, 22, 51, 23, 52, 23, 25, 53, 26, 27, 30, 54, 31, 55, 56, 57, 58, 59, 60, 61, 32, 62, 32, 63, 64 }, order { 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, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 50, right 24, rtop 25, rbottom 53, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 107263, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 84573, 10, -4 }, { 102588, 10, -4 }, { 94617, 10, -4 }, { 83836, 10, -4 }, { 87822, 10, -4 }, { 75176, 10, -4 }, { 79162, 10, -4 }, { 113369, 10, -4 }, { 109383, 10, -4 }, { 94617, 10, -4 }, { 102588, 10, -4 }, { 87388, 10, -4 }, { 83402, 10, -4 }, { 112632, 10, -4 }, { 66516, 10, -4 }, { 70501, 10, -4 }, { 77991, 10, -4 }, { 77991, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 89942, 10, -4 }, { 103972, 10, -4 }, { 103972, 10, -4 } }, y { { -2742, 10, -4 }, { 17742, 10, -4 }, { -425, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { 275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -12741, 10, -4 }, { 27741, 10, -4 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -356, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -5225, 10, -3 }, { -5225, 10, -3 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -456, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 6, 10, -2 }, { 144, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { 306, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { -12765, 10, -4 }, { -18941, 10, -4 }, { -12718, 10, -4 }, { 27718, 10, -4 }, { 33941, 10, -4 }, { 27765, 10, -4 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 17, 17, 18, 19, 20, 21, 22, 25, 25, 26, 27, 30, 31 }, aid2 { 15, 17, 16, 18, 16, 18, 20, 21, 24, 22, 23, 23, 26, 27, 30, 31, 32, 32 } } } } } }, 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 { 562, 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 6 }, { 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 2 }, { 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 9 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000D0CC19E0633F6B2C81400A0032662640082882D2132 200998A03EFC988D66E2C4B99B94302A6ED01BCAE827B0D0030E00400002000040200080000400 008040000000000000'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 "6,7-dimethoxy-N-[3-(4-piperidyl)propyl]-3-styryl-quinoxali n-2-amine" }, { 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 "6,7-dimethoxy-3-(2-phenylethenyl)-N-[3-(4-piperidinyl)prop yl]-2-quinoxalinamine" }, { 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 "6,7-dimethoxy-3-(2-phenylethenyl)-N-(3-piperidin-4- ylpropyl)quinoxalin-2-amine" }, { 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 "6,7-dimethoxy-3-(2-phenylethenyl)-N-(3-piperidin-4-ylpropy l)quinoxalin-2-amine" }, { 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 "6,7-dimethoxy-3-(2-phenylethenyl)-N-(3-piperidin-4-ylpropy l)quinoxalin-2-amine" }, { 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 "(6,7-dimethoxy-3-styryl-quinoxalin-2-yl)-[3-(4-piperidyl)p ropyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H32N4O2/c1-31-24-17-22-23(18-25(24)32-2)30-26( 28-14-6-9-20-12-15-27-16-13-20)21(29-22)11-10-19-7-4-3-5-8-19/h3-5,7-8,10-11,1 7-18,20,27H,6,9,12-16H2,1-2H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TZRAATQQRUCPPZ-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 { 48, 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 "432.25252628" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H32N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)N=C(C(=N2)NCCCC3CCNCC3)C=CC4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)N=C(C(=N2)NCCCC3CCNCC3)C=CC4=CC=CC=C4)OC" }, { 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 { 683, 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 "432.25252628" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }