PC-Compound ::= { id { id cid 4142176 }, 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 }, element { s, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 19, 10, 24, 21, 9, 9, 11, 12, 15, 12, 20, 21, 22, 34, 16, 22, 13, 14, 17, 26, 18, 27, 20, 28, 17, 18, 31, 32, 21, 29, 30, 33, 23, 24, 35, 25, 36, 37, 38 }, order { single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46261, 10, -4 }, { 93235, 10, -4 }, { 65282, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 70634, 10, -4 }, { 2866, 10, -3 }, { 83235, 10, -4 }, { 2866, 10, -3 }, { 3675, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2057, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 53692, 10, -4 }, { 2366, 10, -3 }, { 63203, 10, -4 }, { 80145, 10, -4 }, { 88235, 10, -4 }, { 96325, 10, -4 }, { 105836, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14674, 10, -4 }, { 56603, 10, -4 }, { 48807, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 20016, 10, -4 }, { 69345, 10, -4 }, { 88235, 10, -4 }, { 107752, 10, -4 }, { 111732, 10, -4 }, { 10392, 10, -3 } }, y { { 15715, 10, -4 }, { 13407, 10, -4 }, { 9535, 10, -4 }, { -32072, 10, -4 }, { -32072, 10, -4 }, { 12928, 10, -4 }, { 28316, 10, -4 }, { 26008, 10, -4 }, { -27072, 10, -4 }, { 13407, 10, -4 }, { 2928, 10, -4 }, { 18806, 10, -4 }, { -2072, 10, -4 }, { -2072, 10, -4 }, { 18806, 10, -4 }, { -17072, 10, -4 }, { -12072, 10, -4 }, { -12072, 10, -4 }, { 22407, 10, -4 }, { 28316, 10, -4 }, { 19316, 10, -4 }, { 22918, 10, -4 }, { 28796, 10, -4 }, { 22918, 10, -4 }, { 26008, 10, -4 }, { 1028, 10, -4 }, { 1028, 10, -4 }, { 1689, 10, -3 }, { 27881, 10, -4 }, { 26224, 10, -4 }, { -15172, 10, -4 }, { -15172, 10, -4 }, { 33332, 10, -4 }, { 32072, 10, -4 }, { 34996, 10, -4 }, { 20111, 10, -4 }, { 27924, 10, -4 }, { 31904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 10, 11, 11, 13, 14, 15, 16, 16, 22, 23 }, aid2 { 10, 24, 12, 15, 12, 20, 22, 13, 14, 17, 18, 20, 17, 18, 23, 24 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 483, 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 7 }, { 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 1 }, { 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 5 }, { 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 '00000371C073B800400000000000000000000000000162C00000300000 00000000000001F000001E0414000000080CC5D204BFF497DC5008A900B777770082D02D7532B0 29D8213E7CDA886C6AC099919420886A950AC8C867100000000000800000000000000100000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(5-methylisoxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl] sulfanyl-acetamide" }, { 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 "N-(5-methyl-3-isoxazolyl)-2-[[1-(4-nitrophenyl)-2-imidazolyl ]thio]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2- yl]sulfanylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2- yl]sulfanyl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(5-methylisoxazol-3-yl)-2-[[1-(4-nitrophenyl)imidazol-2-yl ]thio]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H13N5O4S/c1-10-8-13(18-24-10)17-14(21)9-25-15-16 -6-7-19(15)11-2-4-12(5-3-11)20(22)23/h2-8H,9H2,1H3,(H,17,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DJABOXNFCHUEBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 359068825, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H13N5O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35935982, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=NO1)NC(=O)CSC2=NC=CN2C3=CC=C(C=C3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC(=NO1)NC(=O)CSC2=NC=CN2C3=CC=C(C=C3)[N+](=O)[O-]" }, { 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 { 144, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 359068825, 10, -6 } } }, count { heavy-atom 25, 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 10 } }