PC-Compound ::= { id { id cid 4119766 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22 }, aid2 { 20, 5, 10, 11, 11, 15, 28, 8, 20, 22, 8, 10, 11, 9, 12, 13, 14, 16, 23, 17, 24, 25, 26, 27, 19, 20, 18, 29, 18, 30, 31, 21, 32, 22, 33, 34 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 40981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 63582, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 65661, 10, -4 }, { 71013, 10, -4 }, { 2838, 10, -3 }, { 3732, 10, -3 }, { 75171, 10, -4 }, { 80524, 10, -4 }, { 82603, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 61053, 10, -4 }, { 69724, 10, -4 }, { 26464, 10, -4 }, { 22484, 10, -4 }, { 30296, 10, -4 }, { 31951, 10, -4 }, { 7646, 10, -3 }, { 85131, 10, -4 }, { 88499, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -10194, 10, -4 }, { 30194, 10, -4 }, { -194, 10, -4 }, { -194, 10, -4 }, { 30194, 10, -4 }, { -25194, 10, -4 }, { 14806, 10, -4 }, { 20684, 10, -4 }, { 17594, 10, -4 }, { 20684, 10, -4 }, { 4806, 10, -4 }, { 7812, 10, -4 }, { 24285, 10, -4 }, { 17594, 10, -4 }, { -10194, 10, -4 }, { 4722, 10, -4 }, { 21195, 10, -4 }, { 11413, 10, -4 }, { -15194, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { -30194, 10, -4 }, { 3663, 10, -4 }, { 30349, 10, -4 }, { 2349, 10, -3 }, { 15678, 10, -4 }, { 11697, 10, -4 }, { 2906, 10, -4 }, { -1343, 10, -4 }, { 25343, 10, -4 }, { 9497, 10, -4 }, { -12094, 10, -4 }, { -28294, 10, -4 }, { -36394, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 6, 6, 7, 7, 9, 9, 12, 13, 15, 15, 16, 17, 19, 21 }, aid2 { 5, 10, 8, 20, 22, 8, 10, 12, 13, 16, 17, 19, 20, 18, 18, 21, 22 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 39, 10, 1 } }, { 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 4 }, { 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 3 }, { 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 '00000371C07B30000400000000000000000000000001600000003C4000 00000000000001F000001E02140000000C0EC19E243EC492D81000A903B5775600828020353620 28D8213C7EDA0866FEC9D393D431C866B418C8C94798C8E08E0000000000000000000000000000 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 "N-(2-chloro-3-pyridyl)-5-methyl-3-phenyl-isoxazole-4-carboxa mide" }, { 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 "N-(2-chloro-3-pyridinyl)-5-methyl-3-phenyl-4-isoxazolecarbox amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2-chloropyridin-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2-chloranylpyridin-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4- carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(2-chloro-3-pyridyl)-5-methyl-3-phenyl-isoxazole-4-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H12ClN3O2/c1-10-13(14(20-22-10)11-6-3-2-4-7-11)1 6(21)19-12-8-5-9-18-15(12)17/h2-9H,1H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "FQWFLEYRJCPTNM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 32, 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 { 313061804, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H12ClN3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31373838, 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(=NO1)C2=CC=CC=C2)C(=O)NC3=C(N=CC=C3)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(=NO1)C2=CC=CC=C2)C(=O)NC3=C(N=CC=C3)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 { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 313061804, 10, -6 } } }, count { heavy-atom 22, 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 2 } }