PC-Compounds ::= { { id { id cid 5036013 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 15, 18, 31, 53, 31, 8, 15, 35, 16, 18, 41, 11, 19, 11, 18, 20, 14, 15, 21, 32, 14, 23, 17, 33, 34, 36, 24, 26, 27, 37, 38, 22, 39, 22, 40, 25, 42, 43, 25, 44, 28, 31, 45, 29, 46, 47, 48, 49, 30, 50, 30, 51, 52 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 83913, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 75252, 10, -4 }, { 63301, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 92573, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 137953, 10, -4 } }, y { { -275, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { 6, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -144, 10, -2 }, { -213, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -237, 10, -2 }, { 6, 10, -2 }, { 144, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 294, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 12, 12, 16, 16, 19, 20, 21, 23, 24, 26, 28, 29 }, aid2 { 11, 19, 11, 20, 14, 21, 14, 23, 24, 26, 22, 22, 25, 25, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 625, 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 8 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00100800000C0CA1980232CE82C00600880225D258008208002522 00088801066CC80C263AC4B59B8679A8E6D411C8F9C7BEC8308E00000140000200000000028000 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-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid" }, { 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-[[oxo-[3-[[oxo-(3-propoxyphenyl)methyl]amino]phenyl]meth yl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[3-[(3-propoxyphenyl)carbonylamino]phenyl]carbonylamino ]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H22N2O5/c1-2-13-31-19-10-6-8-17(15-19)22(27)25 -18-9-5-7-16(14-18)23(28)26-21-12-4-3-11-20(21)24(29)30/h3-12,14-15H,2,13H2,1H 3,(H,25,27)(H,26,28)(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QKCXVTGIYZEMTI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "418.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O" }, { 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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.15287181" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }