PC-Compound ::= { id { id cid 386456 }, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 5, 27, 8, 17, 17, 21, 8, 18, 6, 7, 8, 9, 11, 10, 12, 13, 23, 14, 24, 15, 25, 16, 26, 20, 28, 19, 29, 20, 30, 19, 31, 18, 32, 34, 33, 22, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 231, 10, -2 }, { 4119, 10, -3 }, { 43978, 10, -4 }, { 2501, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 2444, 10, -3 }, { 481, 10, -2 }, { 4176, 10, -3 }, { 481, 10, -2 }, { 2444, 10, -3 }, { 581, 10, -2 }, { 4176, 10, -3 }, { 581, 10, -2 }, { 381, 10, -2 }, { 281, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 3991, 10, -3 }, { 45788, 10, -4 }, { 1907, 10, -3 }, { 45, 10, -1 }, { 4713, 10, -3 }, { 45, 10, -1 }, { 2, 10, 0 }, { 1907, 10, -3 }, { 612, 10, -2 }, { 4713, 10, -3 }, { 612, 10, -2 }, { 24456, 10, -4 }, { 331, 10, -2 }, { 693, 10, -2 }, { 35604, 10, -4 }, { 3477, 10, -3 }, { 50804, 10, -4 }, { 49433, 10, -4 }, { 40772, 10, -4 } }, y { { -10352, 10, -4 }, { 5526, 10, -4 }, { 23126, 10, -4 }, { 5526, 10, -4 }, { -10352, 10, -4 }, { -20352, 10, -4 }, { -10352, 10, -4 }, { -352, 10, -4 }, { -25352, 10, -4 }, { -19012, 10, -4 }, { -25352, 10, -4 }, { -1692, 10, -4 }, { -35352, 10, -4 }, { -19012, 10, -4 }, { -35352, 10, -4 }, { -1692, 10, -4 }, { 15036, 10, -4 }, { 15036, 10, -4 }, { -10352, 10, -4 }, { -40352, 10, -4 }, { 32262, 10, -4 }, { 40352, 10, -4 }, { -22252, 10, -4 }, { -24382, 10, -4 }, { -22252, 10, -4 }, { 3678, 10, -4 }, { -4983, 10, -4 }, { -38452, 10, -4 }, { -24382, 10, -4 }, { -38452, 10, -4 }, { 3678, 10, -4 }, { 20052, 10, -4 }, { -46552, 10, -4 }, { -10352, 10, -4 }, { 36722, 10, -4 }, { 28795, 10, -4 }, { 36708, 10, -4 }, { 45368, 10, -4 }, { 43996, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 7, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, aid2 { 8, 17, 8, 18, 9, 11, 10, 12, 13, 14, 15, 16, 20, 19, 20, 19, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 319, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07A3000000000000000000000000000000160000000306000 00000000000001D000001E00000800000C44E19A063E8C92081640A80231F75C060288203B4020 08C801EB08881F2632809531AF7800A4C6019F980798C8E08E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5-ethoxyoxazol-2-yl)-diphenyl-methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5-ethoxy-2-oxazolyl)-diphenylmethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5-ethoxy-1,3-oxazol-2-yl)-diphenylmethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5-ethoxy-1,3-oxazol-2-yl)-diphenyl-methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5-ethoxyoxazol-2-yl)-diphenyl-methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H17NO3/c1-2-21-16-13-19-17(22-16)18(20,14-9-5-3- 6-10-14)15-11-7-4-8-12-15/h3-13,20H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JVIUCDBVXJTBPN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 295120843, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H17NO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 29533248, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CN=C(O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CN=C(O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 555, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 295120843, 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 1 } }