PC-Compounds ::= { { id { id cid 3474 }, 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, 43 }, element { cl, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 26, 14, 18, 13, 42, 21, 43, 18, 8, 10, 27, 12, 22, 9, 15, 12, 16, 11, 17, 18, 19, 20, 14, 21, 28, 29, 30, 22, 31, 23, 32, 24, 33, 25, 34, 26, 35, 36, 37, 38, 26, 39, 25, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 21, below 28, 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, 41, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 37981, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37981, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 49932, 10, -4 }, { 46641, 10, -4 }, { 40535, 10, -4 }, { 4452, 10, -3 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 37773, 10, -4 }, { 31875, 10, -4 }, { 3586, 10, -3 }, { 69331, 10, -4 }, { 23284, 10, -4 }, { 86651, 10, -4 }, { 86651, 10, -4 }, { 55301, 10, -4 }, { 32611, 10, -4 } }, y { { -46618, 10, -4 }, { 13623, 10, -4 }, { 33623, 10, -4 }, { 43623, 10, -4 }, { -1377, 10, -4 }, { -16377, 10, -4 }, { -46377, 10, -4 }, { -26377, 10, -4 }, { -31377, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -41377, 10, -4 }, { 28623, 10, -4 }, { 18623, 10, -4 }, { -31377, 10, -4 }, { -2603, 10, -3 }, { -16377, 10, -4 }, { 3623, 10, -4 }, { 3623, 10, -4 }, { -46723, 10, -4 }, { 33623, 10, -4 }, { -41377, 10, -4 }, { -31168, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -41585, 10, -4 }, { -13277, 10, -4 }, { 34823, 10, -4 }, { 197, 10, -2 }, { 12797, 10, -4 }, { -28277, 10, -4 }, { -1983, 10, -3 }, { -22577, 10, -4 }, { 9823, 10, -4 }, { -52923, 10, -4 }, { 347, 10, -2 }, { 27797, 10, -4 }, { -44477, 10, -4 }, { -28048, 10, -4 }, { -14477, 10, -4 }, { 1723, 10, -4 }, { 39823, 10, -4 }, { 46723, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 15, 16, 17, 19, 20, 23, 24 }, aid2 { 12, 22, 9, 15, 12, 16, 11, 17, 19, 20, 3, 22, 23, 24, 25, 26, 26, 25 } } } } } }, 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 { 467, 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 6 }, { 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 3 }, { 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 7 }, { 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 '00000371E07B38000400000000000000000000000000000000003C60 80000000000000B1F400001E02100800000C1EE19E263CC8F2C81600A80334F74C008280203507 2008D821386ED80936FAC1F7D986758867D001CBE9C798C8A08E04000000020200000800000004 040000000000000000'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 "2,3-dihydroxypropyl 2-[(7-chloro-4-quinolyl)amino]benzoate" }, { 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 "2-[(7-chloro-4-quinolinyl)amino]benzoic acid 2,3-dihydroxypropyl ester" }, { 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 "2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate" }, { 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 "2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate" }, { 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 "2,3-bis(oxidanyl)propyl 2-[(7-chloranylquinolin-4-yl)amino]benzoate" }, { 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 "2-[(7-chloro-4-quinolyl)amino]benzoic acid glyceryl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)2 2-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GWOFUCIGLDBNKM-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 { 35, 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 "372.0876847" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.8" }, { 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)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl" }, { 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)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 917, 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 "372.0876847" } }, count { heavy-atom 26, 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 } } }