PC-Compounds ::= { { id { id cid 67921383 }, 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 }, element { s, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22 }, aid2 { 7, 9, 19, 10, 21, 22, 36, 6, 9, 7, 14, 15, 11, 12, 16, 13, 11, 17, 23, 13, 24, 25, 19, 26, 20, 27, 18, 28, 18, 29, 30, 20, 31, 22, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 24, right 13, rtop 9, rbottom 25, 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 }, conformers { { x { { 55443, 10, -4 }, { 2, 10, 0 }, { 106279, 10, -4 }, { 131279, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 86279, 10, -4 }, { 61279, 10, -4 }, { 101279, 10, -4 }, { 91279, 10, -4 }, { 76279, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 101279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 88179, 10, -4 }, { 73179, 10, -4 }, { 74379, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 88179, 10, -4 }, { 112479, 10, -4 }, { 104379, 10, -4 }, { 23291, 10, -4 }, { 122105, 10, -4 }, { 115202, 10, -4 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 134379, 10, -4 } }, y { { 6958, 10, -4 }, { 25005, 10, -4 }, { -10976, 10, -4 }, { -19636, 10, -4 }, { 23052, 10, -4 }, { 20005, 10, -4 }, { 10005, 10, -4 }, { 6345, 10, -4 }, { 15005, 10, -4 }, { -2315, 10, -4 }, { -2315, 10, -4 }, { 6345, 10, -4 }, { 15005, 10, -4 }, { 25005, 10, -4 }, { 5005, 10, -4 }, { 15005, 10, -4 }, { 6345, 10, -4 }, { 15005, 10, -4 }, { 20005, 10, -4 }, { 10005, 10, -4 }, { -10976, 10, -4 }, { -19636, 10, -4 }, { -7685, 10, -4 }, { 976, 10, -4 }, { 20375, 10, -4 }, { 31205, 10, -4 }, { -1195, 10, -4 }, { 20375, 10, -4 }, { 6345, 10, -4 }, { 20375, 10, -4 }, { 6905, 10, -4 }, { -8855, 10, -4 }, { -487, 10, -3 }, { -21756, 10, -4 }, { -25742, 10, -4 }, { -25005, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 8, 8, 10, 10, 12, 14, 15, 16, 17, 19 }, aid2 { 7, 9, 6, 9, 7, 14, 15, 11, 16, 11, 17, 13, 19, 20, 18, 18, 20 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 382, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371C07A31004000000000000000000000000001600000003060 0000000000005801F400001F04000800000C0CA1DE0A30C7B2081608A4032462440083F8A0612A 3848983C366C980D36A2E4B19B863828E4C011EBE80790C0100E00000100000001000000020000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)vinyl]phenoxy]etha nol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]et hanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]et hanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]et hanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoranyl-1,3-benzothiazol-2-yl)ethenyl]phenoxy ]ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[3-[2-(5-fluoro-1,3-benzothiazol-2-yl)vinyl]phenoxy]etha nol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14FNO2S/c18-13-5-6-16-15(11-13)19-17(22-16)7- 4-12-2-1-3-14(10-12)21-9-8-20/h1-7,10-11,20H,8-9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FVVNXWGJHWLTNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.07292802" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14FNO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OCCO)C=CC2=NC3=C(S2)C=CC(=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OCCO)C=CC2=NC3=C(S2)C=CC(=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 706, 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 "315.07292802" } }, count { heavy-atom 22, 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 1, tautomers -1 } } }