PC-Compound ::= { id { id cid 439712 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 3, 7, 5, 26, 4, 8, 18, 5, 19, 20, 6, 21, 7, 9, 10, 11, 12, 13, 22, 14, 23, 15, 24, 16, 25, 14, 27, 28, 17, 29, 17, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 8, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 6, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 6001, 10, -3 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 905, 10, -3 }, { -2095, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { -11297, 10, -4 }, { 9397, 10, -4 }, { 1905, 10, -3 }, { 405, 10, -3 }, { -6158, 10, -4 }, { 4258, 10, -4 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 1025, 10, -3 }, { -4873, 10, -4 }, { -11776, 10, -4 }, { -1405, 10, -3 }, { -17496, 10, -4 }, { 15596, 10, -4 }, { 2215, 10, -3 }, { -215, 10, -3 }, { -2405, 10, -3 }, { -9279, 10, -4 }, { 7379, 10, -4 }, { 3025, 10, -3 }, { 595, 10, -3 }, { 2215, 10, -3 } }, style { annotation { wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 13, 15, 16 }, aid2 { 8, 2, 7, 9, 10, 11, 12, 13, 14, 15, 16, 14, 17, 17 } } } } } }, 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 { 247, 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 2 }, { 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 1 }, { 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 '00000371C0703000000000000000000000000000000000000000346080 000000000000914000001A00000800000C14A09802300680000600800220420000020800202000 0888000608880C372284311A827820A5C01108B80780C0E00E0000000000080000000000000010 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 "(2S)-2-phenylchroman-4-ol" }, { 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 "(2S)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S)-2-phenylchroman-4-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8 -12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YTMFRMLVZQOBDR-WUJWULDRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 27, 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 { 22609938, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H14O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 22627046, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1[C@H](OC2=CC=CC=C2C1O)C3=CC=CC=C3" }, { 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 { 295, 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 { 22609938, 10, -5 } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }