PC-Compounds ::= { { id { id cid 56642957 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 37, 23, 36, 23, 9, 18, 6, 13, 32, 14, 8, 9, 10, 11, 14, 12, 15, 24, 18, 25, 17, 26, 16, 19, 27, 17, 28, 20, 23, 29, 30, 21, 31, 22, 33, 22, 34, 35 }, order { single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 14, rtop 27, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 35344, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 14418, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 57998, 10, -4 }, { 32018, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 75319, 10, -4 }, { 49338, 10, -4 }, { 1449, 10, -3 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 26648, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 46047, 10, -4 }, { 66659, 10, -4 }, { 49338, 10, -4 }, { 66659, 10, -4 }, { 80688, 10, -4 }, { 80688, 10, -4 }, { 43969, 10, -4 }, { 45344, 10, -4 } }, y { { 0, 10, 0 }, { 91763, 10, -4 }, { 76763, 10, -4 }, { 31763, 10, -4 }, { 61763, 10, -4 }, { 66763, 10, -4 }, { 46763, 10, -4 }, { 51763, 10, -4 }, { 36763, 10, -4 }, { 5211, 10, -3 }, { 46763, 10, -4 }, { 31416, 10, -4 }, { 66763, 10, -4 }, { 61763, 10, -4 }, { 46971, 10, -4 }, { 76763, 10, -4 }, { 36555, 10, -4 }, { 36763, 10, -4 }, { 61763, 10, -4 }, { 81763, 10, -4 }, { 66763, 10, -4 }, { 76763, 10, -4 }, { 81763, 10, -4 }, { 58309, 10, -4 }, { 49863, 10, -4 }, { 25217, 10, -4 }, { 64863, 10, -4 }, { 50092, 10, -4 }, { 33434, 10, -4 }, { 33663, 10, -4 }, { 55563, 10, -4 }, { 55563, 10, -4 }, { 87963, 10, -4 }, { 63663, 10, -4 }, { 79863, 10, -4 }, { 94863, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 7, 8, 9, 10, 11, 12, 13, 13, 15, 16, 19, 20, 21 }, aid2 { 9, 18, 8, 9, 10, 11, 12, 15, 18, 17, 16, 19, 17, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 413, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E00180800000C08C19E043CC8F26A1200A80334F74C009284203502 2018D821386CD80826FAC0959184718866D801C8D9C798C8E08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(4-quinolylmethylene)hydrazino]benzoic acid;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(4-quinolinylmethylidene)hydrazinyl]benzoic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benz oic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(quinolin-4-ylmethylidene)hydrazinyl]benzoic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(N'Z)-N'-(4-quinolylmethylene)hydrazino]benzoic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H13N3O2.ClH/c21-17(22)14-6-2-4-8-16(14)20-19-1 1-12-9-10-18-15-7-3-1-5-13(12)15;/h1-11,20H,(H,21,22);1H/b19-11-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WCBGRMQTJFLNBL-XHFAFUTOSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.0774544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=CC=N2)C=NNC3=CC=CC=C3C(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=CC=N2)/C=N\NC3=CC=CC=C3C(=O)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 746, 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 "327.0774544" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }