PC-Compound ::= { id { id cid 4107976 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 10, 12, 16, 8, 9, 15, 7, 10, 14, 15, 16, 23, 12, 13, 11, 35, 36, 16, 18, 20, 19, 37, 38, 21, 17, 24, 25, 39, 40, 22, 26, 20, 41, 27, 42, 43, 44, 22, 45, 46, 30, 31, 28, 47, 48, 49, 50, 29, 51, 52, 53, 54, 29, 55, 56, 32, 57, 33, 58, 34, 59, 34, 60, 61 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 16, right 18, rtop 20, rbottom 41, parity any, type planar }, planar { left 10, ltop 2, lbottom 5, right 20, rtop 18, rbottom 44, parity any, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 37226, 10, -4 }, { 9154, 10, -3 }, { 57916, 10, -4 }, { 54826, 10, -4 }, { 9154, 10, -3 }, { 45316, 10, -4 }, { 101003, 10, -4 }, { 57916, 10, -4 }, { 60704, 10, -4 }, { 85704, 10, -4 }, { 51225, 10, -4 }, { 101003, 10, -4 }, { 109663, 10, -4 }, { 88434, 10, -4 }, { 45316, 10, -4 }, { 54826, 10, -4 }, { 118323, 10, -4 }, { 70704, 10, -4 }, { 54315, 10, -4 }, { 75704, 10, -4 }, { 109663, 10, -4 }, { 118323, 10, -4 }, { 37226, 10, -4 }, { 109502, 10, -4 }, { 78649, 10, -4 }, { 127423, 10, -4 }, { 47624, 10, -4 }, { 118483, 10, -4 }, { 127503, 10, -4 }, { 2809, 10, -3 }, { 38271, 10, -4 }, { 2, 10, 0 }, { 30181, 10, -4 }, { 21045, 10, -4 }, { 63391, 10, -4 }, { 61734, 10, -4 }, { 45751, 10, -4 }, { 47408, 10, -4 }, { 94572, 10, -4 }, { 88639, 10, -4 }, { 73804, 10, -4 }, { 5979, 10, -3 }, { 58132, 10, -4 }, { 72604, 10, -4 }, { 109663, 10, -4 }, { 123692, 10, -4 }, { 104097, 10, -4 }, { 79927, 10, -4 }, { 72582, 10, -4 }, { 7737, 10, -3 }, { 132756, 10, -4 }, { 52232, 10, -4 }, { 43476, 10, -4 }, { 43017, 10, -4 }, { 118459, 10, -4 }, { 132885, 10, -4 }, { 27442, 10, -4 }, { 43935, 10, -4 }, { 14336, 10, -4 }, { 30829, 10, -4 }, { 16029, 10, -4 } }, y { { 3241, 10, -4 }, { -7024, 10, -4 }, { -25237, 10, -4 }, { 454, 10, -4 }, { 9071, 10, -4 }, { -12637, 10, -4 }, { 6024, 10, -4 }, { 9964, 10, -4 }, { -7637, 10, -4 }, { 1024, 10, -4 }, { 17396, 10, -4 }, { -3976, 10, -4 }, { 11024, 10, -4 }, { 18576, 10, -4 }, { -2637, 10, -4 }, { -15727, 10, -4 }, { 6024, 10, -4 }, { -7637, 10, -4 }, { 26906, 10, -4 }, { 1024, 10, -4 }, { -8976, 10, -4 }, { -3976, 10, -4 }, { -18514, 10, -4 }, { 21439, 10, -4 }, { 20638, 10, -4 }, { 11092, 10, -4 }, { 34338, 10, -4 }, { 26716, 10, -4 }, { 21508, 10, -4 }, { -14447, 10, -4 }, { -2846, 10, -3 }, { -20325, 10, -4 }, { -34338, 10, -4 }, { -3027, 10, -3 }, { 7053, 10, -4 }, { 1485, 10, -3 }, { 20306, 10, -4 }, { 1251, 10, -3 }, { 1945, 10, -3 }, { 24773, 10, -4 }, { -13006, 10, -4 }, { 23995, 10, -4 }, { 31792, 10, -4 }, { 6393, 10, -4 }, { -15176, 10, -4 }, { -7076, 10, -4 }, { 24476, 10, -4 }, { 26705, 10, -4 }, { 21917, 10, -4 }, { 14572, 10, -4 }, { 793, 10, -3 }, { 38486, 10, -4 }, { 38945, 10, -4 }, { 30189, 10, -4 }, { 32916, 10, -4 }, { 24587, 10, -4 }, { -8281, 10, -4 }, { -30982, 10, -4 }, { -17803, 10, -4 }, { -40504, 10, -4 }, { -33914, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 12, 13, 13, 17, 17, 21, 23, 23, 24, 26, 28, 30, 31, 32, 33 }, aid2 { 12, 13, 18, 20, 21, 17, 24, 22, 26, 22, 30, 31, 28, 29, 29, 32, 33, 34, 34 } } } } } }, 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 { 834, 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 4 }, { 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 0 }, { 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 '00000371E07B3000400000000000000000000000000162C000003060C0 000000000058C15400001E04000000000C0CC1980433C6C30004008C0225525000820800212208 0888008F6CC88E6622C4B1BB9D30286CC513D8E9A790C0B00EA000014000121000400002800024 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethyl idene]-3-phenyl-2-thioxo-imidazolidin-4-one" }, { 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 "1-butyl-5-[2-(1-ethyl-2-benzo[e][1,3]benzoxazolylidene)ethyl idene]-3-phenyl-2-sulfanylidene-4-imidazolidinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethyl idene]-3-phenyl-2-sulfanylideneimidazolidin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethyl idene]-3-phenyl-2-sulfanylidene-imidazolidin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-butyl-5-[2-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)ethyl idene]-3-phenyl-2-thioxo-4-imidazolidinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C28H27N3O2S/c1-3-5-19-30-23(27(32)31(28(30)34)21-12 -7-6-8-13-21)16-18-25-29(4-2)26-22-14-10-9-11-20(22)15-17-24(26)33-25/h6-18H,3 -5,19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AKEAYAUVGNQZCI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 68, 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 { 469182398, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C28H27N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 46959788, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN1C(=CC=C2N(C3=C(O2)C=CC4=CC=CC=C43)CC)C(=O)N(C1=S)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN1C(=CC=C2N(C3=C(O2)C=CC4=CC=CC=C43)CC)C(=O)N(C1=S)C5=CC =CC=C5" }, { 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 { 681, 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 { 469182398, 10, -6 } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } }