PC-Compound ::= { id { id cid 4474351 }, 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, 62, 63, 64, 65, 66 }, element { cl, s, s, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 32, 18, 28, 28, 34, 20, 24, 14, 15, 16, 52, 11, 15, 18, 10, 18, 28, 12, 13, 41, 14, 16, 17, 19, 15, 21, 20, 42, 22, 43, 23, 26, 27, 23, 44, 45, 25, 46, 47, 29, 48, 49, 30, 50, 31, 51, 33, 53, 54, 32, 55, 32, 56, 57, 58, 59, 35, 60, 61, 36, 37, 38, 62, 39, 63, 40, 64, 40, 65, 66 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 41, parity any, type tetrahedral }, planar { left 12, ltop 11, lbottom 14, right 16, rtop 7, rbottom 21, 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, 62, 63, 64, 65, 66 }, conformers { { x { { 146581, 10, -4 }, { 73564, 10, -4 }, { 55963, 10, -4 }, { 81934, 10, -4 }, { 110133, 10, -4 }, { 88377, 10, -4 }, { 118935, 10, -4 }, { 91165, 10, -4 }, { 78564, 10, -4 }, { 68564, 10, -4 }, { 99255, 10, -4 }, { 107345, 10, -4 }, { 99255, 10, -4 }, { 104255, 10, -4 }, { 94255, 10, -4 }, { 116856, 10, -4 }, { 90594, 10, -4 }, { 81654, 10, -4 }, { 107915, 10, -4 }, { 90594, 10, -4 }, { 124287, 10, -4 }, { 107915, 10, -4 }, { 99255, 10, -4 }, { 81934, 10, -4 }, { 73274, 10, -4 }, { 133798, 10, -4 }, { 122208, 10, -4 }, { 65474, 10, -4 }, { 73274, 10, -4 }, { 141229, 10, -4 }, { 129639, 10, -4 }, { 13915, 10, -3 }, { 64614, 10, -4 }, { 48532, 10, -4 }, { 39021, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 27431, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 91681, 10, -4 }, { 85225, 10, -4 }, { 113284, 10, -4 }, { 113284, 10, -4 }, { 99255, 10, -4 }, { 84055, 10, -4 }, { 8804, 10, -3 }, { 71154, 10, -4 }, { 67168, 10, -4 }, { 135087, 10, -4 }, { 116311, 10, -4 }, { 124831, 10, -4 }, { 75394, 10, -4 }, { 7938, 10, -3 }, { 147126, 10, -4 }, { 12835, 10, -3 }, { 61514, 10, -4 }, { 59244, 10, -4 }, { 67714, 10, -4 }, { 45621, 10, -4 }, { 53417, 10, -4 }, { 4155, 10, -3 }, { 32879, 10, -4 }, { 26142, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 } }, y { { 44776, 10, -4 }, { 23889, 10, -4 }, { 21101, 10, -4 }, { -14776, 10, -4 }, { 38702, 10, -4 }, { 38702, 10, -4 }, { 823, 10, -3 }, { 21101, 10, -4 }, { 8501, 10, -4 }, { 8501, 10, -4 }, { 15224, 10, -4 }, { 21101, 10, -4 }, { 5224, 10, -4 }, { 30612, 10, -4 }, { 30612, 10, -4 }, { 18011, 10, -4 }, { 224, 10, -4 }, { 18011, 10, -4 }, { 224, 10, -4 }, { -9776, 10, -4 }, { 24702, 10, -4 }, { -9776, 10, -4 }, { -14776, 10, -4 }, { -24776, 10, -4 }, { -29776, 10, -4 }, { 21612, 10, -4 }, { 34484, 10, -4 }, { 18011, 10, -4 }, { -39776, 10, -4 }, { 28304, 10, -4 }, { 41175, 10, -4 }, { 38085, 10, -4 }, { -44776, 10, -4 }, { 1441, 10, -3 }, { 175, 10, -2 }, { 27282, 10, -4 }, { 10809, 10, -4 }, { 30372, 10, -4 }, { 13899, 10, -4 }, { 23681, 10, -4 }, { 11365, 10, -4 }, { 3324, 10, -4 }, { 3324, 10, -4 }, { -12876, 10, -4 }, { -20976, 10, -4 }, { -30602, 10, -4 }, { -237, 10, -2 }, { -2395, 10, -3 }, { -30853, 10, -4 }, { 15548, 10, -4 }, { 364, 10, -2 }, { 6314, 10, -4 }, { -45603, 10, -4 }, { -387, 10, -2 }, { 26388, 10, -4 }, { 4724, 10, -3 }, { -39407, 10, -4 }, { -47876, 10, -4 }, { -50146, 10, -4 }, { 8936, 10, -4 }, { 10593, 10, -4 }, { 3143, 10, -3 }, { 4744, 10, -4 }, { 36436, 10, -4 }, { 9751, 10, -4 }, { 25596, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 11, 12, 13, 13, 17, 19, 20, 21, 21, 22, 26, 27, 30, 31, 35, 35, 36, 37, 38, 39 }, aid2 { 18, 28, 10, 18, 28, 41, 16, 17, 19, 20, 22, 23, 26, 27, 23, 30, 31, 32, 32, 36, 37, 38, 39, 40, 40 } } } } } }, 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 { 909, 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 8 }, { 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 10 }, { 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 '00000371E07B3800640000000000000000000000000162C000003060C0 00000000000001D400001E06080800000C2EE5D826B31683000608AE02A1523000920902602518 0D88018E0EC88C263AA5BB3B867828E4C71388B907BCC8B08E0400010000000000080002000000 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 "1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl )-4-[(4-chlorophenyl)-hydroxy-methylene]pyrrolidine-2,3-dione" }, { 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 "5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1 -[5-(phenylmethylthio)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl )-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-oxidanyl-methylidene] -1-[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-[5-(benzylthio)-1,3,4-thiadiazol-2-yl]-5-(3-butoxyphenyl)- 4-[(4-chlorophenyl)-hydroxy-methylene]pyrrolidine-2,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C30H26ClN3O4S2/c1-2-3-16-38-23-11-7-10-21(17-23)25- 24(26(35)20-12-14-22(31)15-13-20)27(36)28(37)34(25)29-32-33-30(40-29)39-18-19- 8-5-4-6-9-19/h4-15,17,25,35H,2-3,16,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RTVSQLQADZABBW-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 { 75, 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 { 591105326, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C30H26ClN3O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 59212814, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2C4=NN =C(S4)SCC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCOC1=CC=CC(=C1)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2C4=NN =C(S4)SCC5=CC=CC=C5" }, { 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 { 146, 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 { 591105326, 10, -6 } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }