PC-Compounds ::= { { id { id cid 44144298 }, 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 { cl, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 24, 7, 12, 6, 7, 9, 10, 6, 8, 11, 15, 8, 13, 14, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 16, 17, 15, 18, 19, 22, 33, 23, 34, 20, 35, 21, 36, 21, 37, 38, 24, 39, 24, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 4, bottom 8, below 13, 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 { { 2, 10, 0 }, { 36248, 10, -4 }, { 80186, 10, -4 }, { 45711, 10, -4 }, { 63031, 10, -4 }, { 70401, 10, -4 }, { 45711, 10, -4 }, { 54371, 10, -4 }, { 54371, 10, -4 }, { 36248, 10, -4 }, { 63031, 10, -4 }, { 30412, 10, -4 }, { 39284, 10, -4 }, { 56463, 10, -4 }, { 6635, 10, -3 }, { 42703, 10, -4 }, { 29435, 10, -4 }, { 50256, 10, -4 }, { 70715, 10, -4 }, { 54402, 10, -4 }, { 64701, 10, -4 }, { 36275, 10, -4 }, { 23007, 10, -4 }, { 26428, 10, -4 }, { 58356, 10, -4 }, { 50386, 10, -4 }, { 38759, 10, -4 }, { 30875, 10, -4 }, { 69137, 10, -4 }, { 65152, 10, -4 }, { 25804, 10, -4 }, { 25804, 10, -4 }, { 48809, 10, -4 }, { 27314, 10, -4 }, { 44097, 10, -4 }, { 76889, 10, -4 }, { 50743, 10, -4 }, { 6725, 10, -3 }, { 38396, 10, -4 }, { 16901, 10, -4 } }, y { { -21359, 10, -4 }, { 6236, 10, -4 }, { 4675, 10, -4 }, { 19284, 10, -4 }, { 9284, 10, -4 }, { 2613, 10, -4 }, { 9284, 10, -4 }, { 4284, 10, -4 }, { 24284, 10, -4 }, { 22331, 10, -4 }, { 19284, 10, -4 }, { 14284, 10, -4 }, { 1623, 10, -4 }, { -5435, 10, -4 }, { -6465, 10, -4 }, { -7774, 10, -4 }, { 3359, 10, -4 }, { -13722, 10, -4 }, { -15855, 10, -4 }, { -2321, 10, -3 }, { -24284, 10, -4 }, { -15434, 10, -4 }, { -4301, 10, -4 }, { -13698, 10, -4 }, { 29033, 10, -4 }, { 29033, 10, -4 }, { 28, 10, -1 }, { 25423, 10, -4 }, { 18207, 10, -4 }, { 2511, 10, -3 }, { 18431, 10, -4 }, { 10136, 10, -4 }, { -8851, 10, -4 }, { 9185, 10, -4 }, { -13008, 10, -4 }, { -16426, 10, -4 }, { -28215, 10, -4 }, { -29936, 10, -4 }, { -2126, 10, -3 }, { -3225, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 6, 8, 15, 13, 14, 16, 17, 15, 18, 19, 22, 23, 20, 21, 21, 24, 24 } } } } } }, 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 { 487, 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 0 }, { 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 1 }, { 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 '00000371E07B3000040000000000000000000000000162C000003C60 8000000000005801F400001E020C0000000C0EE19E2630C0F3180400A203246244049204002187 0038D820386E9A0A66A2C1F3D99FB40864C801D8E807B0C0E00E04000000000200000800000000 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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { 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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { 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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { 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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { 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 "2-(4-chlorophenyl)-10-oxidanidyl-3-oxa-6,9-diaza-10-azonia tetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { 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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16ClN3O2/c19-14-7-5-13(6-8-14)18-17-15-3-1-2- 4-16(15)22(23)21(17)10-9-20(18)11-12-24-18/h1-8H,9-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YXSQPKPLLJAPHJ-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 { 33, 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 "341.0931045" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "341.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=C3C=CC=CC3=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2C(=C3C=CC=CC3=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)Cl" }, { 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 { 429, 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 "341.0931045" } }, count { heavy-atom 24, 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 } } }