PC-Compounds ::= { { id { id cid 56696509 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 8, 5, 6, 8, 7, 9, 11, 16, 38, 9, 13, 12, 33, 34, 8, 10, 14, 11, 15, 17, 20, 21, 18, 35, 19, 36, 22, 37, 23, 39, 40, 24, 41, 19, 42, 43, 25, 44, 26, 45, 24, 46, 28, 29, 47, 27, 48, 27, 49, 50, 30, 51, 31, 52, 32, 53, 32, 54, 55 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 2934, 10, -3 }, { 2068, 10, -3 }, { 2068, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 2934, 10, -3 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 49951, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 43369, 10, -4 }, { 2934, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 2934, 10, -3 }, { 1531, 10, -3 }, { 1531, 10, -3 }, { 5203, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 2397, 10, -3 }, { 2397, 10, -3 } }, y { { -175, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -17847, 10, -4 }, { 2847, 10, -4 }, { -25, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { -425, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -24046, 10, -4 }, { 9046, 10, -4 }, { -87, 10, -2 }, { 144, 10, -2 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 237, 10, -2 }, { -15829, 10, -4 }, { 829, 10, -4 }, { -456, 10, -2 }, { -213, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { -537, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 } }, 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 }, aid1 { 2, 2, 3, 3, 5, 5, 7, 9, 10, 10, 11, 12, 12, 13, 14, 15, 17, 18, 20, 21, 22, 23, 23, 25, 26, 28, 29, 30, 31 }, aid2 { 5, 8, 7, 9, 9, 13, 8, 14, 11, 15, 17, 20, 21, 18, 19, 22, 24, 19, 25, 26, 24, 28, 29, 27, 27, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 649, 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 3 }, { 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 1 }, { 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 '00000371E07B20000000000000000000000000000000000000003060 C1820000000000815400001E00100000000C08C1980430C083C00000A803257254008200002102 000888812874980860B2C09591942008609600C8C8071C88808E00000000000200200000000000 040040000000000000'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 "1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(phenylmethyl)-3-[2-[(phenylmethyl)amino]phenyl]-2-quino xalinone" }, { 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 "1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one" }, { 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 "1-benzyl-3-[2-(benzylamino)phenyl]quinoxalin-2-one" }, { 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 "1-(phenylmethyl)-3-[2-[(phenylmethyl)amino]phenyl]quinoxal in-2-one" }, { 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-3-[2-(benzylamino)phenyl]quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H23N3O/c32-28-27(23-15-7-8-16-24(23)29-19-21-1 1-3-1-4-12-21)30-25-17-9-10-18-26(25)31(28)20-22-13-5-2-6-14-22/h1-18,29H,19-2 0H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XMWNMALWDZXYIY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 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 "417.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4N(C3=O)CC5=CC=CC= C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CNC2=CC=CC=C2C3=NC4=CC=CC=C4N(C3=O)CC5=CC=CC= C5" }, { 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 { 447, 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 "417.184112366" } }, count { heavy-atom 32, 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 } } }