PC-Compounds ::= { { id { id cid 68758 }, 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 }, element { s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 16, 16, 17 }, aid2 { 15, 16, 11, 15, 14, 26, 14, 15, 17, 7, 8, 14, 18, 9, 10, 19, 20, 21, 12, 22, 13, 23, 12, 13, 24, 25, 17, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 14, below 18, 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 }, conformers { { x { { 34782, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 39118, 10, -4 }, { 38927, 10, -4 }, { 30457, 10, -4 }, { 32727, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 58517, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -35483, 10, -4 }, { -20538, 10, -4 }, { 34462, 10, -4 }, { 19462, 10, -4 }, { -2147, 10, -3 }, { 19462, 10, -4 }, { 9462, 10, -4 }, { 24462, 10, -4 }, { 4462, 10, -4 }, { 4462, 10, -4 }, { -10538, 10, -4 }, { -5538, 10, -4 }, { -5538, 10, -4 }, { 24462, 10, -4 }, { -25538, 10, -4 }, { -37562, 10, -4 }, { -28902, 10, -4 }, { 16362, 10, -4 }, { 29832, 10, -4 }, { 27562, 10, -4 }, { 19093, 10, -4 }, { 7562, 10, -4 }, { 7562, 10, -4 }, { -8638, 10, -4 }, { -8638, 10, -4 }, { 37562, 10, -4 }, { -43226, 10, -4 }, { -28254, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 7, 9, 10, 11, 11, 16 }, aid2 { 15, 16, 15, 17, 8, 9, 10, 12, 13, 12, 13, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 267, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07230004000000000000000000000000001600000003000 0000000000000001C000001E04000800000D04C5DA04BE8F92081608AC0230F74C0002F8A0712A 3848C80D1E28880C263284351A88702024C01108A80788C8F08EA0000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-thiazol-2-yloxyphenyl)propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(2-thiazolyloxy)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(4-thiazol-2-yloxyphenyl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H11NO3S/c1-8(11(14)15)9-2-4-10(5-3-9)16-12-13- 6-7-17-12/h2-8H,1H3,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXZTWBVFHQLTBU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "249.04596439" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H11NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "249.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1=CC=C(C=C1)OC2=NC=CS2)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 877, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "249.04596439" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }