PC-Compounds ::= { { id { id cid 3578433 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 26, 14, 7, 9, 29, 10, 14, 32, 8, 11, 7, 8, 13, 15, 14, 12, 27, 28, 11, 18, 19, 20, 21, 16, 30, 17, 31, 17, 33, 34, 22, 35, 23, 36, 24, 37, 25, 38, 23, 39, 40, 26, 41, 26, 42 }, order { single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 2068, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 2934, 10, -3 }, { 2934, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 49951, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 5203, 10, -3 }, { 38, 10, -1 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 38, 10, -1 }, { 2397, 10, -3 } }, y { { 356, 10, -2 }, { -294, 10, -2 }, { 56, 10, -2 }, { -294, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { 156, 10, -2 }, { -244, 10, -2 }, { -144, 10, -2 }, { 206, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { -29747, 10, -4 }, { -9053, 10, -4 }, { 306, 10, -2 }, { 156, 10, -2 }, { -24608, 10, -4 }, { -14192, 10, -4 }, { 356, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 14523, 10, -4 }, { 21426, 10, -4 }, { 25, 10, -2 }, { -206, 10, -2 }, { 118, 10, -2 }, { -356, 10, -2 }, { -125, 10, -2 }, { 37, 10, -2 }, { -35946, 10, -4 }, { -2854, 10, -4 }, { 337, 10, -2 }, { 94, 10, -2 }, { -27729, 10, -4 }, { -11071, 10, -4 }, { 418, 10, -2 }, { 175, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 10, 10, 11, 12, 12, 13, 15, 16, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 10, 14, 8, 11, 7, 13, 15, 14, 11, 18, 19, 20, 21, 16, 17, 17, 22, 23, 24, 25, 23, 26, 26 } } } } } }, 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 { 529, 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 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 4 }, { 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 '00000371E07B21000000000000000000000000000000000000003060 C1000000000000815000001F00100000000C08C1980C30C082C00000A803257254008200002102 000888812874980860B2C09591942008609400C8C8071C88808E00000000000200200000000000 040040000000000000'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-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-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 "2021.10.14" }, value sval "3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-quinoxalin-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-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-quinox alin-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-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-quinoxalin-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-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-quinoxalin-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-[2-[(4-fluorobenzyl)amino]phenyl]-1H-quinoxalin-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/C21H16FN3O/c22-15-11-9-14(10-12-15)13-23-17-6-2-1 -5-16(17)20-21(26)25-19-8-4-3-7-18(19)24-20/h1-12,23H,13H2,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XTJHFKSNZJEXJD-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 { 39, 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 "345.12774030" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=C(C=C4)F" }, { 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 { 535, 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 "345.12774030" } }, count { heavy-atom 26, 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 } } }