PC-Compound ::= { id { id cid 52918929 }, 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 }, element { s, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 6, 9, 11, 20, 10, 21, 7, 9, 8, 12, 13, 7, 16, 17, 10, 24, 14, 11, 15, 14, 25, 15, 26, 27, 28, 18, 29, 19, 30, 19, 31, 32, 22, 33, 34, 35, 36, 37, 23, 38 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, triple, single } }, stereo { planar { left 12, ltop 5, lbottom 25, right 14, rtop 27, rbottom 9, parity opposite, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 132619, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 65719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 138819, 10, -4 } }, y { { 20368, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 4273, 10, -4 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 2321, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1232, 10, -3 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { 1232, 10, -3 }, { -10369, 10, -4 }, { -1709, 10, -4 }, { 1769, 10, -3 }, { 1769, 10, -3 }, { 1769, 10, -3 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 2042, 10, -3 }, { 4221, 10, -4 }, { 18426, 10, -4 }, { 14441, 10, -4 }, { -1922, 10, -3 }, { -2769, 10, -3 }, { -2542, 10, -3 }, { 1232, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 7, 8, 10, 11, 13, 16, 17, 18 }, aid2 { 6, 9, 7, 9, 8, 13, 7, 16, 17, 10, 11, 15, 15, 18, 19, 19 } } } } } }, 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 { 458, 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 0 }, { 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 '00000371C07A3000400000000000000000000000000160000000306000 00000000005801F400001E04000000000C0CA1DE0232C7B2081408E41B2462440083F8A0612A38 48983C36EC980D26A2E4B19B86382AE4C011EAE80790C0100E2000010000004100400002000000 8200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)vinyl]-1,3-benzoth iazole" }, { 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 "2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzot hiazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1,3-benzot hiazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(3-methoxy-4-prop-2-ynoxy-phenyl)ethenyl]-1,3-benzo thiazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(E)-2-(3-methoxy-4-propargyloxy-phenyl)vinyl]-1,3-benzoth iazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H15NO2S/c1-3-12-22-16-10-8-14(13-17(16)21-2)9-11 -19-20-15-6-4-5-7-18(15)23-19/h1,4-11,13H,12H2,2H3/b11-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ALNCPYMRXRNDOF-PKNBQFBNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 47, 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 { 32108235, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H15NO2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3213929, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC#C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC#C" }, { 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 { 596, 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 { 32108235, 10, -5 } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }