PC-Compound ::= { id { id cid 5403205 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 4, 31, 3, 36, 10, 5, 6, 10, 7, 19, 20, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 11, 12, 29, 30, 13, 32, 33, 14, 15, 16, 34, 17, 35, 18, 37, 18, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 10, rtop 4, rbottom 11, parity same, 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 }, conformers { { x { { 262, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 312, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 20419, 10, -4 }, { 16434, 10, -4 }, { 45966, 10, -4 }, { 41981, 10, -4 }, { 16434, 10, -4 }, { 20419, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 27215, 10, -4 }, { 35185, 10, -4 }, { 45123, 10, -4 }, { 52026, 10, -4 }, { 2, 10, 0 }, { 52277, 10, -4 }, { 45374, 10, -4 }, { 631, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 }, { 874, 10, -2 } }, y { { 2985, 10, -4 }, { 20306, 10, -4 }, { 11645, 10, -4 }, { -5675, 10, -4 }, { -10675, 10, -4 }, { -10675, 10, -4 }, { -20675, 10, -4 }, { -20675, 10, -4 }, { -25675, 10, -4 }, { 2985, 10, -4 }, { 2985, 10, -4 }, { 11645, 10, -4 }, { 11645, 10, -4 }, { 2985, 10, -4 }, { 20306, 10, -4 }, { 2985, 10, -4 }, { 20306, 10, -4 }, { 11645, 10, -4 }, { -4849, 10, -4 }, { -11752, 10, -4 }, { -11752, 10, -4 }, { -4849, 10, -4 }, { -19598, 10, -4 }, { -26501, 10, -4 }, { -26501, 10, -4 }, { -19598, 10, -4 }, { -30424, 10, -4 }, { -30424, 10, -4 }, { -3121, 10, -4 }, { 865, 10, -4 }, { 2985, 10, -4 }, { 17751, 10, -4 }, { 13766, 10, -4 }, { -2384, 10, -4 }, { 25675, 10, -4 }, { 25675, 10, -4 }, { -2384, 10, -4 }, { 25675, 10, -4 }, { 11645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 276, 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 2 }, { 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 4 }, { 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 '00000371E0723000000000000000000000000000000000000000306000 000000000000010000001E00040800000C4C819800300080100200A00320620004020000200000 08880030008808202280111080600024800008880780C0F00E0000000000000000000000000000 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 "1-(1-hydroxycyclohexyl)-3-phenyl-propan-1-one oxime" }, { 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 "1-(1-hydroxycyclohexyl)-3-phenyl-1-propanone oxime" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]cyclohexan-1 -ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-[(E)-N-oxidanyl-C-(2-phenylethyl)carbonimidoyl]cyclohexan- 1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(1-hydroxycyclohexyl)-3-phenyl-propan-1-one oxime" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H21NO2/c17-15(11-5-2-6-12-15)14(16-18)10-9-13-7- 3-1-4-8-13/h1,3-4,7-8,17-18H,2,5-6,9-12H2/b16-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "TVHJIXPWADGYMQ-JQIJEIRASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 36, 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 { 247157229, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H21NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 24733274, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCC(CC1)(C(=NO)CCC2=CC=CC=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1CCC(CC1)(/C(=N/O)/CCC2=CC=CC=C2)O" }, { 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 { 528, 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 { 247157229, 10, -6 } } }, count { heavy-atom 18, 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 3 } }