PC-Compounds ::= { { id { id cid 70597636 }, 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, 44, 45 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 37, 19, 45, 19, 5, 6, 8, 7, 9, 10, 20, 11, 21, 22, 23, 24, 25, 26, 27, 11, 28, 29, 13, 14, 30, 31, 32, 33, 34, 35, 36, 16, 17, 19, 18, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 17, lbottom 19, right 16, rtop 18, rbottom 38, parity any, 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, 44, 45 }, conformers { { x { { 2269, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 66419, 10, -4 }, { 75079, 10, -4 }, { 66419, 10, -4 }, { 8374, 10, -3 }, { 57759, 10, -4 }, { 75079, 10, -4 }, { 75079, 10, -4 }, { 8374, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 79409, 10, -4 }, { 6105, 10, -3 }, { 89109, 10, -4 }, { 60859, 10, -4 }, { 52389, 10, -4 }, { 54659, 10, -4 }, { 81279, 10, -4 }, { 75079, 10, -4 }, { 68879, 10, -4 }, { 75079, 10, -4 }, { 89109, 10, -4 }, { 1403, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 28059, 10, -4 }, { 62089, 10, -4 }, { 64549, 10, -4 }, { 70749, 10, -4 }, { 76949, 10, -4 }, { 50329, 10, -4 }, { 48059, 10, -4 }, { 56529, 10, -4 }, { 93439, 10, -4 } }, y { { 54715, 10, -4 }, { 162, 10, -2 }, { 312, 10, -2 }, { 724, 10, -2 }, { 774, 10, -2 }, { 624, 10, -2 }, { 724, 10, -2 }, { 774, 10, -2 }, { 874, 10, -2 }, { 574, 10, -2 }, { 624, 10, -2 }, { 49715, 10, -4 }, { 54715, 10, -4 }, { 39715, 10, -4 }, { 162, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 593, 10, -2 }, { 755, 10, -2 }, { 82769, 10, -4 }, { 805, 10, -2 }, { 72031, 10, -4 }, { 874, 10, -2 }, { 936, 10, -2 }, { 874, 10, -2 }, { 512, 10, -2 }, { 593, 10, -2 }, { 55915, 10, -4 }, { 60085, 10, -4 }, { 57815, 10, -4 }, { 49346, 10, -4 }, { 39715, 10, -4 }, { 33515, 10, -4 }, { 39715, 10, -4 }, { 51615, 10, -4 }, { 274, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 21569, 10, -4 }, { 131, 10, -2 }, { 10831, 10, -4 }, { 193, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 4, 4, 5, 6, 7, 10, 15 }, aid2 { 5, 6, 7, 10, 11, 11, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 17, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320880000200880220D208000200002000 000888010000C80834228011108070002080000899870080800E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylbut-2-enoic acid;o-xylene;propan-2-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-2-butenoic acid;2-propanol;1,2-xylene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethylbenzene;2-methylbut-2-enoic acid;propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylbut-2-enoic acid;o-xylene;propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H10.C5H8O2.C3H8O/c1-7-5-3-4-6-8(7)2;1-3-4(2)5(6 )7;1-3(2)4/h3-6H,1-2H3;3H,1-2H3,(H,6,7);3-4H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MISIDCZHPJOLSU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.18819469" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H26O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=C(C)C(=O)O.CC1=CC=CC=C1C.CC(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC=C(C)C(=O)O.CC1=CC=CC=C1C.CC(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.18819469" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }