PC-Compounds ::= { { id { id cid 69345107 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 8, 11, 8, 9, 25, 15, 16, 11, 37, 38, 7, 8, 11, 24, 13, 14, 12, 16, 12, 15, 17, 26, 18, 27, 19, 28, 20, 29, 22, 30, 21, 31, 21, 32, 23, 33, 34, 23, 35, 36 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 24, 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 }, conformers { { x { { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 29061, 10, -4 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75932, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 29132, 10, -4 }, { 112651, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 89962, 10, -4 }, { 95331, 10, -4 } }, y { { -15427, 10, -4 }, { 14573, 10, -4 }, { -427, 10, -4 }, { -20427, 10, -4 }, { 14573, 10, -4 }, { -427, 10, -4 }, { -5427, 10, -4 }, { -5427, 10, -4 }, { -5427, 10, -4 }, { -5427, 10, -4 }, { 9573, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { -15427, 10, -4 }, { -8, 10, -3 }, { -20427, 10, -4 }, { -5427, 10, -4 }, { -20773, 10, -4 }, { -15427, 10, -4 }, { -5219, 10, -4 }, { -15635, 10, -4 }, { 2673, 10, -4 }, { 5773, 10, -4 }, { 5773, 10, -4 }, { -18527, 10, -4 }, { 5773, 10, -4 }, { -18527, 10, -4 }, { 612, 10, -3 }, { -26627, 10, -4 }, { -2327, 10, -4 }, { -26973, 10, -4 }, { -18527, 10, -4 }, { -2098, 10, -4 }, { -18756, 10, -4 }, { 20773, 10, -4 }, { 11473, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 7, 9, 9, 10, 10, 10, 13, 14, 15, 17, 18, 19, 20, 22 }, aid2 { 15, 16, 8, 13, 14, 12, 16, 12, 15, 17, 18, 19, 20, 22, 21, 21, 23, 23 } } } } } }, 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 { 434, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000D08C19E043CC0F2C81000A803357754008280203112 2008D8213874980860FAC8D591942008609400C8C8071888C08E80000000000200000000000000 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-phenyl-N'-(3-quinolyl)propanediamide" }, { 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-phenyl-N'-(3-quinolinyl)propanediamide" }, { 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-phenyl-N'-quinolin-3-ylpropanediamide" }, { 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-phenyl-N'-quinolin-3-ylpropanediamide" }, { 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-phenyl-N'-quinolin-3-yl-propanediamide" }, { 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-phenyl-N'-(3-quinolyl)malonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15N3O2/c19-17(22)16(12-6-2-1-3-7-12)18(23)21- 14-10-13-8-4-5-9-15(13)20-11-14/h1-11,16H,(H2,19,22)(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TWWOWOTWXHBZQA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "305.116426730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.3" }, { 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)C(C(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2" }, { 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)C(C(=O)N)C(=O)NC2=CC3=CC=CC=C3N=C2" }, { 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 { 851, 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 "305.116426730" } }, 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 } } }