PC-Compound ::= { id { id cid 56337394 }, 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, 39, 40, 41, 42, 43 }, element { s, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 15, 7, 17, 8, 23, 9, 24, 14, 15, 10, 11, 12, 8, 9, 10, 11, 25, 26, 16, 27, 14, 18, 19, 16, 28, 22, 29, 30, 20, 31, 21, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 27, right 16, rtop 28, rbottom 15, 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, 39, 40, 41, 42, 43 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 112619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 65719, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 } }, y { { 16708, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { 613, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -866, 10, -3 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { 1403, 10, -3 }, { -1403, 10, -3 }, { -5369, 10, -4 }, { 1403, 10, -3 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 1676, 10, -3 }, { 56, 10, -3 }, { -1486, 10, -3 }, { -866, 10, -3 }, { -246, 10, -3 }, { 29081, 10, -4 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 7, 8, 9, 13, 13, 14, 18, 19, 20 }, aid2 { 13, 15, 14, 15, 10, 11, 8, 9, 10, 11, 14, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 405, 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 5 }, { 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 6 }, { 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 '00000371E07A3000400000000000000000000000000160000000306000 00000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A38 48983C36EC980D27A2E4B19B86382AE5C015EAE80790E01C0E2000010800004100400002100000 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-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothia zole" }, { 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-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothi azole" }, { 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-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothi azole" }, { 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-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]-1,3-benzoth iazole" }, { 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-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothia zole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H19NO3S/c1-4-23-19-15(21-2)11-13(12-16(19)22-3)9 -10-18-20-14-7-5-6-8-17(14)24-18/h5-12H,4H2,1-3H3/b10-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "JDEPMGNBGWYSNI-MDZDMXLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 341108564, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H19NO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 34142406, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=C(C=C(C=C1OC)C=CC2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=C(C=C(C=C1OC)/C=C/C2=NC3=CC=CC=C3S2)OC" }, { 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 { 688, 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 { 341108564, 10, -6 } } }, count { heavy-atom 24, 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 } }