PC-Compounds ::= { { id { id cid 5282230 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 23, 11, 24, 19, 22, 41, 22, 8, 19, 29, 10, 12, 15, 13, 16, 10, 11, 25, 14, 14, 26, 18, 22, 27, 17, 28, 20, 30, 19, 31, 21, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 28, right 17, rtop 31, rbottom 19, 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, 38, 39, 40, 41 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 94651, 10, -4 } }, y { { -325, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { 6, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { -6, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { 294, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 11, 12, 13, 16, 18, 20 }, aid2 { 10, 12, 13, 16, 10, 11, 14, 14, 18, 20, 21, 21 } } } } } }, 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 { 464, 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C0C81980232CE82C00600880225D258008208002522 0008880106ECC80D263AC4B59B8471AA66D411CAF9C798C8308E20000100000240004000020000 048000000000000000'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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid" }, { 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-[[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]ben zoic acid" }, { 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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]b enzoic acid" }, { 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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid" }, { 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-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid" }, { 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-[[(E)-3-(3,4-dimethoxyphenyl)acryloyl]amino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(2 0)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NZHGWWWHIYHZNX-CSKARUKUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 32, 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 "327.11067264" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "327.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC" }, { 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 { 849, 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 "327.11067264" } }, count { heavy-atom 24, 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 1, tautomers 6 } } }