PC-Compound ::= { id { id cid 16242428 }, 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 { cl, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 36, 15, 17, 6, 8, 7, 9, 16, 17, 7, 11, 12, 9, 23, 24, 25, 26, 11, 13, 14, 27, 13, 28, 29, 18, 30, 16, 19, 20, 18, 31, 21, 32, 22, 33, 22, 34, 35 }, order { single, 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 14, ltop 10, lbottom 30, right 18, rtop 31, rbottom 17, 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 }, conformers { { x { { 47179, 10, -4 }, { 27871, 10, -4 }, { 89189, 10, -4 }, { 89189, 10, -4 }, { 35918, 10, -4 }, { 8025, 10, -3 }, { 8025, 10, -3 }, { 9825, 10, -3 }, { 9825, 10, -3 }, { 6293, 10, -3 }, { 7159, 10, -3 }, { 7159, 10, -3 }, { 6293, 10, -3 }, { 54269, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 36949, 10, -4 }, { 45609, 10, -4 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 100341, 10, -4 }, { 104359, 10, -4 }, { 104359, 10, -4 }, { 100341, 10, -4 }, { 7159, 10, -3 }, { 7159, 10, -3 }, { 5756, 10, -3 }, { 54269, 10, -4 }, { 45609, 10, -4 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 57179, 10, -4 } }, y { { 0, 10, 0 }, { 55252, 10, -4 }, { 50854, 10, -4 }, { 71548, 10, -4 }, { 41314, 10, -4 }, { 56201, 10, -4 }, { 66201, 10, -4 }, { 55993, 10, -4 }, { 66409, 10, -4 }, { 56201, 10, -4 }, { 51201, 10, -4 }, { 71201, 10, -4 }, { 66201, 10, -4 }, { 51201, 10, -4 }, { 47882, 10, -4 }, { 39222, 10, -4 }, { 51201, 10, -4 }, { 56201, 10, -4 }, { 47882, 10, -4 }, { 30562, 10, -4 }, { 39222, 10, -4 }, { 30562, 10, -4 }, { 50156, 10, -4 }, { 57054, 10, -4 }, { 65348, 10, -4 }, { 72246, 10, -4 }, { 45001, 10, -4 }, { 77401, 10, -4 }, { 69301, 10, -4 }, { 45001, 10, -4 }, { 62401, 10, -4 }, { 53251, 10, -4 }, { 25192, 10, -4 }, { 39222, 10, -4 }, { 25192, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 10, 10, 12, 15, 15, 16, 19, 20, 21 }, aid2 { 15, 17, 16, 17, 7, 11, 12, 11, 13, 13, 16, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 389, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07A3000440000000000000000000000000160000000346080 00000000005891F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A38 48983C36EC980D26A2E4B19B86382AE4C011EAE80790C0100E2000010000004100400002000000 8200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzot hiazole;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benz othiazole;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)vinyl]-1,3-benzot hiazole;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C17H13NO2S.ClH/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;1H/b8-6+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HFOPKNOSHAVMGN-WVLIHFOGSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 331043377, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H14ClNO2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 33181656, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1COC2=C(O1)C=CC(=C2)C=CC3=NC4=CC=CC=C4S3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1COC2=C(O1)C=CC(=C2)/C=C/C3=NC4=CC=CC=C4S3.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 596, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 331043377, 10, -6 } } }, count { heavy-atom 22, 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 2, tautomers 1 } }