PC-Compound ::= { id { id cid 9613196 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 9, 7, 13, 16, 5, 16, 39, 17, 8, 9, 12, 8, 10, 25, 11, 11, 26, 27, 28, 29, 30, 16, 31, 32, 15, 18, 19, 20, 33, 20, 24, 21, 35, 22, 36, 34, 23, 37, 23, 38, 40, 41, 42, 43 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 17, rtop 20, rbottom 24, parity same, type planar }, planar { left 15, ltop 14, lbottom 33, right 20, rtop 34, rbottom 17, 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, 43 }, conformers { { x { { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 } }, y { { -6, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { -45, 10, -1 }, { -3, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { -15, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 25, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 6, 10, 0 }, { 1, 10, 0 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -44631, 10, -4 }, { -531, 10, -2 }, { -55369, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 269, 10, -2 }, { 281, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { -31, 10, -2 }, { 662, 10, -2 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 14, 14, 18, 19, 21, 22 }, aid2 { 8, 9, 8, 10, 11, 11, 18, 19, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 458, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000040000000000000000000000000000000000306000 000000000000014000001E02180000000C0EA19822320680620400A80321721002120800202500 1A8800560A980E262285331E833820A4D81108A80780C0100E0020010000010000004002000002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chloro-3-methyl-phenoxy)-N-[(E)-[(E)-1-methyl-3-phenyl- prop-2-enylidene]amino]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chloro-3-methylphenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2- ylidene]amino]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chloro-3-methylphenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2- ylidene]amino]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chloranyl-3-methyl-phenoxy)-N-[(E)-[(E)-4-phenylbut-3-e n-2-ylidene]amino]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chloro-3-methyl-phenoxy)-N-[(E)-[(E)-1-methyl-3-phenyl- prop-2-enylidene]amino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H19ClN2O2/c1-14-12-17(10-11-18(14)20)24-13-19(23 )22-21-15(2)8-9-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,23)/b9-8+,21-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BFJNZULCLNXZQT-ZDJTYYSLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 342113506, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H19ClN2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34281936, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=CC(=C1)OCC(=O)NN=C(C)C=CC2=CC=CC=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=CC(=C1)OCC(=O)N/N=C(\C)/C=C/C2=CC=CC=C2)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 342113506, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }