PC-Compounds ::= { { id { id cid 2172366 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 10, 25, 13, 26, 20, 24, 42, 24, 12, 20, 31, 27, 11, 14, 15, 11, 13, 28, 17, 19, 16, 16, 29, 18, 30, 21, 24, 20, 27, 22, 32, 23, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, double, single, single, single, triple, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 30, right 18, rtop 27, rbottom 20, 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, 42 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 94651, 10, -4 } }, y { { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -25, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { 294, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 12, 13, 14, 17, 19, 21, 22 }, aid2 { 11, 14, 11, 13, 17, 19, 16, 16, 21, 22, 23, 23 } } } } } }, 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 { 629, 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 6 }, { 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 2 }, { 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 6 }, { 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 '00000371C07B38000400000000000000000000000000000000003060 00000000000000014000001E02100800000C0E81982232CE82C00600980625D25800A208002527 4008880106EFC80DA63BC5B79B8471AA66D411CAF9C798C8308E20000121000248004000024200 049000000000000000'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-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-prop-2-e noyl]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-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-1-oxoprop -2-enyl]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-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanopro p-2-enoyl]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-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-eno yl]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-[[(E)-3-(3-chloranyl-4,5-dimethoxy-phenyl)-2-cyano-prop- 2-enoyl]amino]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-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-acryloyl ]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/C19H15ClN2O5/c1-26-16-9-11(8-14(20)17(16)27-2)7-1 2(10-21)18(23)22-15-6-4-3-5-13(15)19(24)25/h3-9H,1-2H3,(H,22,23)(H,24,25)/b12- 7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXUNVUXUGUEWBQ-KPKJPENVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "386.0669493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H15ClN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC" }, { 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 { 109, 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 "386.0669493" } }, count { heavy-atom 27, 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 -1 } } }