PC-Compounds ::= { { id { id cid 9883029 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 6, 31, 22, 8, 9, 12, 11, 12, 22, 23, 37, 7, 8, 10, 9, 24, 25, 11, 26, 27, 13, 14, 28, 29, 15, 30, 17, 32, 16, 18, 17, 19, 33, 21, 34, 20, 35, 21, 22, 36, 38, 39, 40 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 10, parity any, type tetrahedral } }, 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 }, conformers { { x { { 4344, 10, -3 }, { 98102, 10, -4 }, { 34692, 10, -4 }, { 2, 10, 0 }, { 10682, 10, -3 }, { 45519, 10, -4 }, { 50519, 10, -4 }, { 35737, 10, -4 }, { 43827, 10, -4 }, { 54179, 10, -4 }, { 26645, 10, -4 }, { 24963, 10, -4 }, { 62839, 10, -4 }, { 54179, 10, -4 }, { 71499, 10, -4 }, { 71499, 10, -4 }, { 62839, 10, -4 }, { 80439, 10, -4 }, { 80439, 10, -4 }, { 895, 10, -2 }, { 895, 10, -2 }, { 9814, 10, -3 }, { 115461, 10, -4 }, { 54667, 10, -4 }, { 55534, 10, -4 }, { 40727, 10, -4 }, { 48843, 10, -4 }, { 25346, 10, -4 }, { 22431, 10, -4 }, { 62839, 10, -4 }, { 37543, 10, -4 }, { 4881, 10, -3 }, { 62839, 10, -4 }, { 80367, 10, -4 }, { 80367, 10, -4 }, { 94857, 10, -4 }, { 106844, 10, -4 }, { 118581, 10, -4 }, { 120818, 10, -4 }, { 11234, 10, -3 } }, y { { 2707, 10, -4 }, { 23167, 10, -4 }, { -19099, 10, -4 }, { -12528, 10, -4 }, { 82, 10, -2 }, { -7075, 10, -4 }, { -15735, 10, -4 }, { -9154, 10, -4 }, { -23167, 10, -4 }, { -2075, 10, -4 }, { -5134, 10, -4 }, { -21141, 10, -4 }, { -7075, 10, -4 }, { 7925, 10, -4 }, { -2075, 10, -4 }, { 7925, 10, -4 }, { 12925, 10, -4 }, { -7421, 10, -4 }, { 13272, 10, -4 }, { 8133, 10, -4 }, { -2283, 10, -4 }, { 13167, 10, -4 }, { 13233, 10, -4 }, { -20343, 10, -4 }, { -12091, 10, -4 }, { -28536, 10, -4 }, { -26811, 10, -4 }, { 928, 10, -4 }, { -268, 10, -2 }, { -13275, 10, -4 }, { 4623, 10, -4 }, { 11025, 10, -4 }, { 19125, 10, -4 }, { -13621, 10, -4 }, { 19471, 10, -4 }, { -5404, 10, -4 }, { 2, 10, -1 }, { 7876, 10, -4 }, { 16354, 10, -4 }, { 18591, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 8, 10, 10, 13, 14, 15, 15, 16, 16, 18, 19, 20 }, aid2 { 8, 12, 11, 12, 10, 11, 13, 14, 15, 17, 16, 18, 17, 19, 21, 20, 21 } } } } } }, 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 { 471, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 2 }, { 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 '00000371E07B3000000000000000000000000000000162C000003060 00000000160000C1D400001E00100800000C4CC19E043F90D7CC1200A8033577740482802D3512 A009D881387CC88A6E32C09D119471086EC203D8D9A798C8F08EC0000200001000008000040000 200000000000000000'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-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-met hyl-naphthalene-2-carboxamide" }, { 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-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-met hyl-2-naphthalenecarboxamide" }, { 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-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N< /I>-methylnaphthalene-2-carboxamide" }, { 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-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-met hylnaphthalene-2-carboxamide" }, { 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 "N-methyl-6-(7-oxidanyl-5,6-dihydropyrrolo[1,2-c]imidazol-7 -yl)naphthalene-2-carboxamide" }, { 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-hydroxy-5,6-dihydropyrrol[1,2-c]imidazol-7-yl)-N-meth yl-2-naphthamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8 -14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OZPFIJIOIVJZMN-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 { 13, 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 "307.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 672, 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 "307.132076794" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }