PC-Compound ::= { id { id cid 53383496 }, 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 }, element { s, o, o, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 12, 28, 13, 22, 30, 8, 11, 13, 10, 15, 36, 10, 16, 14, 17, 9, 10, 31, 12, 32, 33, 14, 18, 34, 35, 17, 19, 16, 20, 21, 22, 23, 37, 24, 38, 25, 39, 26, 40, 27, 24, 41, 42, 26, 43, 44, 29, 45, 46, 47, 48, 30, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 31, parity any, type tetrahedral } }, 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 }, conformers { { x { { 7673, 10, -3 }, { 42088, 10, -4 }, { 41043, 10, -4 }, { 59409, 10, -4 }, { 49718, 10, -4 }, { 41671, 10, -4 }, { 59409, 10, -4 }, { 59409, 10, -4 }, { 68069, 10, -4 }, { 50749, 10, -4 }, { 68069, 10, -4 }, { 68069, 10, -4 }, { 50749, 10, -4 }, { 68069, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 50749, 10, -4 }, { 77009, 10, -4 }, { 77009, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 42088, 10, -4 }, { 86069, 10, -4 }, { 86069, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 32953, 10, -4 }, { 7673, 10, -3 }, { 26262, 10, -4 }, { 31262, 10, -4 }, { 64778, 10, -4 }, { 74175, 10, -4 }, { 7019, 10, -3 }, { 61963, 10, -4 }, { 65949, 10, -4 }, { 54333, 10, -4 }, { 76937, 10, -4 }, { 76937, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 91427, 10, -4 }, { 91427, 10, -4 }, { 219, 10, -2 }, { 138, 10, -2 }, { 31664, 10, -4 }, { 7053, 10, -3 }, { 7673, 10, -3 }, { 8293, 10, -3 }, { 20096, 10, -4 }, { 2874, 10, -3 } }, y { { -26012, 10, -4 }, { 3988, 10, -4 }, { 33933, 10, -4 }, { 3988, 10, -4 }, { -20899, 10, -4 }, { -6961, 10, -4 }, { 23988, 10, -4 }, { -6012, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { 8988, 10, -4 }, { -21012, 10, -4 }, { 8988, 10, -4 }, { 18988, 10, -4 }, { -22991, 10, -4 }, { -14331, 10, -4 }, { 18988, 10, -4 }, { 3641, 10, -4 }, { 24334, 10, -4 }, { -31652, 10, -4 }, { -14331, 10, -4 }, { 23988, 10, -4 }, { 878, 10, -3 }, { 19196, 10, -4 }, { -31652, 10, -4 }, { -22991, 10, -4 }, { 1992, 10, -3 }, { -36012, 10, -4 }, { 27352, 10, -4 }, { 36012, 10, -4 }, { -2912, 10, -4 }, { -12089, 10, -4 }, { -5186, 10, -4 }, { -19936, 10, -4 }, { -26838, 10, -4 }, { -2504, 10, -3 }, { -2558, 10, -4 }, { 30534, 10, -4 }, { -37021, 10, -4 }, { -8962, 10, -4 }, { 5659, 10, -4 }, { 22317, 10, -4 }, { -37021, 10, -4 }, { -22991, 10, -4 }, { 13856, 10, -4 }, { -36012, 10, -4 }, { -42212, 10, -4 }, { -36012, 10, -4 }, { 26704, 10, -4 }, { 41676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 11, 11, 13, 14, 15, 15, 16, 18, 19, 20, 21, 22, 23, 25, 27, 29 }, aid2 { 22, 30, 11, 13, 10, 15, 10, 16, 14, 17, 9, 14, 18, 17, 19, 16, 20, 21, 23, 24, 25, 26, 27, 24, 26, 29, 30 } } } } } }, 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 { 659, 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 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 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 '00000371E07BB000400000000000000000000000000162400000306080 00000000005881FC00001E0410000000082CE5D706B3D4B7C99448A801AF72F40482882DA532B0 0999213E7CD88C6EBEECBD9B963928EEF613C8E9A7984800000000000000000020000000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3-(2-fu ryl)quinoxalin-2-one" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-3-(2-furan yl)-2-quinoxalinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(furan -2-yl)quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3-(fura n-2-yl)quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-3-(2-furyl )quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C23H20N4O2S/c1-30-14-12-19(22-25-15-7-2-3-8-16(15)2 6-22)27-18-10-5-4-9-17(18)24-21(23(27)28)20-11-6-13-29-20/h2-11,13,19H,12,14H2 ,1H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "IFBBTGBLNIVZHU-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 { 41, 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 { 416130697, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C23H20N4O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4164955, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5" }, { 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 { 998, 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 { 416130697, 10, -6 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }