PC-Compound ::= { id { id cid 5946926 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 5, 7, 6, 8, 15, 16, 6, 10, 11, 8, 22, 23, 24, 25, 10, 12, 13, 26, 12, 27, 28, 17, 29, 15, 18, 19, 17, 30, 20, 31, 21, 32, 21, 33, 34 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 9, lbottom 29, right 17, rtop 30, rbottom 16, 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 }, conformers { { x { { 41671, 10, -4 }, { 102989, 10, -4 }, { 102989, 10, -4 }, { 49718, 10, -4 }, { 9405, 10, -3 }, { 9405, 10, -3 }, { 11205, 10, -3 }, { 11205, 10, -3 }, { 7673, 10, -3 }, { 8539, 10, -3 }, { 8539, 10, -3 }, { 7673, 10, -3 }, { 68069, 10, -4 }, { 35, 10, -1 }, { 4, 10, 0 }, { 50749, 10, -4 }, { 59409, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 114141, 10, -4 }, { 118159, 10, -4 }, { 118159, 10, -4 }, { 114141, 10, -4 }, { 8539, 10, -3 }, { 8539, 10, -3 }, { 7136, 10, -3 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 219, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 219, 10, -2 } }, y { { 4198, 10, -4 }, { -2, 10, -2 }, { 20493, 10, -4 }, { -9741, 10, -4 }, { 5146, 10, -4 }, { 15146, 10, -4 }, { 4938, 10, -4 }, { 15355, 10, -4 }, { 5146, 10, -4 }, { 146, 10, -4 }, { 20146, 10, -4 }, { 15146, 10, -4 }, { 146, 10, -4 }, { -3173, 10, -4 }, { -11833, 10, -4 }, { 146, 10, -4 }, { 5146, 10, -4 }, { -3173, 10, -4 }, { -20493, 10, -4 }, { -11833, 10, -4 }, { -20493, 10, -4 }, { -899, 10, -4 }, { 5999, 10, -4 }, { 14294, 10, -4 }, { 21192, 10, -4 }, { -6054, 10, -4 }, { 26346, 10, -4 }, { 18246, 10, -4 }, { -6054, 10, -4 }, { 11346, 10, -4 }, { 2197, 10, -4 }, { -25862, 10, -4 }, { -11833, 10, -4 }, { -25862, 10, -4 } }, 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, 9, 9, 11, 14, 14, 15, 18, 19, 20 }, aid2 { 14, 16, 15, 16, 6, 10, 11, 10, 12, 12, 15, 18, 19, 20, 21, 21 } } } } } }, 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 { 389, 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 2 }, { 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 '00000371C07A3000400000000000000000000000000160000000346080 00000000005891F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A38 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-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzot hiazole" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzot hiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C17H13NO2S/c1-2-4-16-13(3-1)18-17(21-16)8-6-12-5-7- 14-15(11-12)20-10-9-19-14/h1-8,11H,9-10H2/b8-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WYSBOHMDQCWVFM-SOFGYWHQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 44, 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 { 2950667, 10, -4 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C17H13NO2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 29535562, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(O1)C=CC(=C2)C=CC3=NC4=CC=CC=C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COC2=C(O1)C=CC(=C2)/C=C/C3=NC4=CC=CC=C4S3" }, { 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 { 2950667, 10, -4 } } }, count { heavy-atom 21, 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 } }