PC-Compound ::= { id { id cid 830758 }, 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 }, element { s, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 7, 16, 4, 5, 8, 4, 6, 9, 7, 23, 6, 24, 25, 26, 27, 10, 11, 13, 12, 14, 15, 28, 17, 30, 18, 29, 19, 32, 20, 31, 16, 33, 34, 21, 35, 22, 36, 21, 37, 22, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 54351, 10, -4 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 3675, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 46261, 10, -4 }, { 2866, 10, -3 }, { 39538, 10, -4 }, { 49351, 10, -4 }, { 2, 10, 0 }, { 49483, 10, -4 }, { 3732, 10, -3 }, { 35471, 10, -4 }, { 59351, 10, -4 }, { 62441, 10, -4 }, { 2, 10, 0 }, { 55361, 10, -4 }, { 3732, 10, -3 }, { 41349, 10, -4 }, { 2866, 10, -3 }, { 51294, 10, -4 }, { 3772, 10, -3 }, { 14906, 10, -4 }, { 1747, 10, -3 }, { 24308, 10, -4 }, { 17596, 10, -4 }, { 45707, 10, -4 }, { 52005, 10, -4 }, { 14631, 10, -4 }, { 29305, 10, -4 }, { 4269, 10, -3 }, { 62995, 10, -4 }, { 68338, 10, -4 }, { 14631, 10, -4 }, { 61527, 10, -4 }, { 4269, 10, -3 }, { 38827, 10, -4 }, { 2866, 10, -3 }, { 54938, 10, -4 } }, y { { 3313, 10, -4 }, { -5352, 10, -4 }, { 10036, 10, -4 }, { 526, 10, -4 }, { 526, 10, -4 }, { 10036, 10, -4 }, { -2564, 10, -4 }, { -15352, 10, -4 }, { 18126, 10, -4 }, { -12075, 10, -4 }, { -20352, 10, -4 }, { 17081, 10, -4 }, { -20352, 10, -4 }, { 27262, 10, -4 }, { -12075, 10, -4 }, { -2564, 10, -4 }, { -30352, 10, -4 }, { 25171, 10, -4 }, { -30352, 10, -4 }, { 35352, 10, -4 }, { -35352, 10, -4 }, { 34307, 10, -4 }, { -5598, 10, -4 }, { 3048, 10, -4 }, { -4844, 10, -4 }, { 16202, 10, -4 }, { 11325, 10, -4 }, { -17091, 10, -4 }, { 11417, 10, -4 }, { -17252, 10, -4 }, { 2791, 10, -3 }, { -17252, 10, -4 }, { -17091, 10, -4 }, { -649, 10, -4 }, { -33452, 10, -4 }, { 24523, 10, -4 }, { -33452, 10, -4 }, { 41016, 10, -4 }, { -41552, 10, -4 }, { 39323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 7, 16, 10, 11, 13, 12, 14, 15, 17, 18, 19, 20, 16, 21, 22, 21, 22 } } } } } }, 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 { 323, 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 3 }, { 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 3 }, { 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 '00000371E07B0000400000000000000000000000000162400000306000 00000000000001D000001C04000000000808C55004B1C183000008840024424000830080210A10 488818086488886022E09191942008688002E8C827100000000000000000000000000000000000 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 "1,3-diphenyl-2-(2-thienyl)imidazolidine" }, { 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 "1,3-diphenyl-2-thiophen-2-ylimidazolidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3-diphenyl-2-thiophen-2-ylimidazolidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3-diphenyl-2-thiophen-2-yl-imidazolidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1,3-diphenyl-2-(2-thienyl)imidazolidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C19H18N2S/c1-3-8-16(9-4-1)20-13-14-21(17-10-5-2-6-1 1-17)19(20)18-12-7-15-22-18/h1-12,15,19H,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "FBFBAPSLPYJLAV-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 30611907, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H18N2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 30642462, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN(C(N1C2=CC=CC=C2)C3=CC=CS3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CN(C(N1C2=CC=CC=C2)C3=CC=CS3)C4=CC=CC=C4" }, { 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 { 347, 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 { 30611907, 10, -5 } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }