PC-Compound ::= { id { id cid 52693652 }, 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, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 5, 8, 7, 9, 15, 16, 6, 7, 10, 12, 11, 9, 22, 23, 24, 25, 13, 26, 13, 27, 17, 28, 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, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 6, lbottom 28, 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 { { 21953, 10, -4 }, { 5626, 10, -3 }, { 5626, 10, -3 }, { 38047, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 65321, 10, -4 }, { 65321, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 67411, 10, -4 }, { 71429, 10, -4 }, { 71429, 10, -4 }, { 67411, 10, -4 }, { 24631, 10, -4 }, { 3866, 10, -3 }, { 4403, 10, -3 }, { 24631, 10, -4 }, { 24631, 10, -4 }, { 138, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 } }, y { { -122, 10, -2 }, { 1829, 10, -3 }, { 38983, 10, -4 }, { -122, 10, -2 }, { 23636, 10, -4 }, { 18636, 10, -4 }, { 33636, 10, -4 }, { 23428, 10, -4 }, { 33844, 10, -4 }, { 23636, 10, -4 }, { 38636, 10, -4 }, { 8636, 10, -4 }, { 33636, 10, -4 }, { -21662, 10, -4 }, { -21662, 10, -4 }, { -6364, 10, -4 }, { 3636, 10, -4 }, { -30322, 10, -4 }, { -30322, 10, -4 }, { -38983, 10, -4 }, { -38983, 10, -4 }, { 17591, 10, -4 }, { 24489, 10, -4 }, { 32783, 10, -4 }, { 39681, 10, -4 }, { 20536, 10, -4 }, { 44836, 10, -4 }, { 5536, 10, -4 }, { 36736, 10, -4 }, { 6736, 10, -4 }, { -30322, 10, -4 }, { -30322, 10, -4 }, { -44352, 10, -4 }, { -44352, 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, 7, 10, 11, 14, 14, 15, 18, 19, 20 }, aid2 { 14, 16, 15, 16, 6, 7, 10, 11, 13, 13, 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 48983C36EC980D26A2E4B19B86382AE4C011EAE80790C0300E0000010000084100000002000010 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-5-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-5-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-5-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-5-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-5-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/c1-2-7-15-13(5-1)18-16(21-15)9-8-12-4-3- 6-14-17(12)20-11-10-19-14/h1-9H,10-11H2/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BMFLYYSMHWCZDR-CMDGGOBGSA-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(C=CC=C2O1)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(C=CC=C2O1)/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 } }