PC-Compound ::= { id { id cid 9486922 }, 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, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, n, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 9, 11, 10, 20, 27, 28, 8, 9, 10, 9, 15, 28, 48, 49, 13, 29, 30, 11, 12, 14, 31, 32, 33, 34, 17, 18, 16, 19, 21, 24, 22, 35, 23, 36, 25, 37, 22, 23, 26, 38, 39, 40, 41, 42, 43, 26, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 12, rtop 31, rbottom 14, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 52395, 10, -4 }, { 62565, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 67177, 10, -4 }, { 66244, 10, -4 }, { 25369, 10, -4 }, { 77122, 10, -4 }, { 62177, 10, -4 }, { 60486, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 83, 10, -1 }, { 4269, 10, -3 }, { 60366, 10, -4 }, { 64434, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 50421, 10, -4 }, { 4269, 10, -3 }, { 58556, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 74379, 10, -4 }, { 44543, 10, -4 }, { 48611, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 3732, 10, -3 }, { 88016, 10, -4 }, { 86644, 10, -4 }, { 77984, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 47899, 10, -4 }, { 61078, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 75027, 10, -4 }, { 80545, 10, -4 }, { 73731, 10, -4 }, { 38377, 10, -4 }, { 44966, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 22307, 10, -4 }, { -1487, 10, -4 }, { -32638, 10, -4 }, { -52638, 10, -4 }, { 15726, 10, -4 }, { 33522, 10, -4 }, { -52638, 10, -4 }, { 14681, 10, -4 }, { 24386, 10, -4 }, { 8295, 10, -4 }, { 12362, 10, -4 }, { 7362, 10, -4 }, { 22771, 10, -4 }, { -2638, 10, -4 }, { 41612, 10, -4 }, { 50748, 10, -4 }, { -7638, 10, -4 }, { -7638, 10, -4 }, { 40567, 10, -4 }, { -22638, 10, -4 }, { 58838, 10, -4 }, { -17638, 10, -4 }, { -17638, 10, -4 }, { 51793, 10, -4 }, { 48657, 10, -4 }, { 57792, 10, -4 }, { -37638, 10, -4 }, { -47638, 10, -4 }, { 8721, 10, -4 }, { 11963, 10, -4 }, { 10462, 10, -4 }, { 19127, 10, -4 }, { 27787, 10, -4 }, { 26415, 10, -4 }, { -4538, 10, -4 }, { -4538, 10, -4 }, { 34903, 10, -4 }, { 64502, 10, -4 }, { -20738, 10, -4 }, { -20738, 10, -4 }, { 45627, 10, -4 }, { 52441, 10, -4 }, { 57959, 10, -4 }, { 48009, 10, -4 }, { 62808, 10, -4 }, { -31812, 10, -4 }, { -38714, 10, -4 }, { -58838, 10, -4 }, { -49538, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 25 }, aid2 { 17, 18, 16, 19, 21, 22, 23, 25, 22, 23, 26, 26 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 641, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 000000000000014000001E04100000000C0CE1D80633C683400408A80225527402821801602210 0988004E6CC80E262284B99F833820E4D61188E98790C0000E2000000000020000400000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[(E)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylid ene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-5-thiazolid inylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazol idin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[(E)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene-1 ,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[(E)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-ylid ene]methyl]phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C21H21N3O3S/c1-3-24-20(26)18(28-21(24)23-17-7-5-4-6 -14(17)2)12-15-8-10-16(11-9-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b 18-12+,23-21?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "RDKAVXIFLQKNTB-OKZFSLEBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395130363, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H21N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39547474, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)N)SC1=NC3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)/C(=C\C2=CC=C(C=C2)OCC(=O)N)/SC1=NC3=CC=CC=C3C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 395130363, 10, -6 } } }, count { heavy-atom 28, 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 3 } }