PC-Compound ::= { id { id cid 69926275 }, 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 }, 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, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 14, 27, 11, 12, 13, 8, 14, 41, 22, 27, 49, 8, 9, 10, 29, 11, 30, 12, 33, 34, 13, 31, 32, 35, 36, 39, 40, 37, 38, 15, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 24, 25, 46, 26, 47, 26, 48, 50, 28, 51, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 30, parity counterclockwise, 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, 51, 52, 53 }, conformers { { x { { 56049, 10, -4 }, { 101757, 10, -4 }, { 24483, 10, -4 }, { 119299, 10, -4 }, { 97274, 10, -4 }, { 3673, 10, -3 }, { 116711, 10, -4 }, { 106933, 10, -4 }, { 102984, 10, -4 }, { 130701, 10, -4 }, { 115594, 10, -4 }, { 99564, 10, -4 }, { 133289, 10, -4 }, { 94686, 10, -4 }, { 85027, 10, -4 }, { 77956, 10, -4 }, { 82438, 10, -4 }, { 68296, 10, -4 }, { 72779, 10, -4 }, { 65708, 10, -4 }, { 53461, 10, -4 }, { 43801, 10, -4 }, { 60532, 10, -4 }, { 41213, 10, -4 }, { 57944, 10, -4 }, { 48284, 10, -4 }, { 27071, 10, -4 }, { 2, 10, 0 }, { 116892, 10, -4 }, { 106124, 10, -4 }, { 128751, 10, -4 }, { 13664, 10, -3 }, { 972, 10, -2 }, { 105329, 10, -4 }, { 121411, 10, -4 }, { 112961, 10, -4 }, { 139229, 10, -4 }, { 135238, 10, -4 }, { 97621, 10, -4 }, { 93706, 10, -4 }, { 9289, 10, -3 }, { 7956, 10, -3 }, { 86822, 10, -4 }, { 63912, 10, -4 }, { 71174, 10, -4 }, { 6652, 10, -3 }, { 35224, 10, -4 }, { 62328, 10, -4 }, { 38335, 10, -4 }, { 4668, 10, -3 }, { 15616, 10, -4 }, { 15616, 10, -4 }, { 24384, 10, -4 } }, y { { 8844, 10, -4 }, { 5562, 10, -4 }, { 26268, 10, -4 }, { -22242, 10, -4 }, { -11168, 10, -4 }, { 1402, 10, -3 }, { -31902, 10, -4 }, { -13756, 10, -4 }, { -37822, 10, -4 }, { -3699, 10, -3 }, { -8756, 10, -4 }, { -28425, 10, -4 }, { -27331, 10, -4 }, { -1509, 10, -4 }, { 108, 10, -3 }, { -5991, 10, -4 }, { 10739, 10, -4 }, { -3403, 10, -4 }, { 13327, 10, -4 }, { 6256, 10, -4 }, { 18503, 10, -4 }, { 21092, 10, -4 }, { 25574, 10, -4 }, { 30751, 10, -4 }, { 35234, 10, -4 }, { 37822, 10, -4 }, { 16609, 10, -4 }, { 9538, 10, -4 }, { -38099, 10, -4 }, { -7609, 10, -4 }, { -42876, 10, -4 }, { -38768, 10, -4 }, { -40055, 10, -4 }, { -43562, 10, -4 }, { -6611, 10, -4 }, { -3143, 10, -4 }, { -29108, 10, -4 }, { -21445, 10, -4 }, { -22537, 10, -4 }, { -30457, 10, -4 }, { -15552, 10, -4 }, { -1198, 10, -3 }, { 15123, 10, -4 }, { -7787, 10, -4 }, { 19316, 10, -4 }, { 2397, 10, -3 }, { 32356, 10, -4 }, { 39618, 10, -4 }, { 8032, 10, -4 }, { 43811, 10, -4 }, { 13922, 10, -4 }, { 5154, 10, -4 }, { 5154, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 5, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B30004000000000000000000000000000000000003C78B1 020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A10 08889D0864C8086032E09591942108609600E8C9871888008E1000000000000100200000000000 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(2-acetamidophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]benza mide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[(2-acetamidophenyl)thio]-N-[(3R)-1-azabicyclo[2.2.2]octan -3-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(2-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]oct an-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(2-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]oct an-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[(2-acetamidophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H25N3O2S/c1-15(26)23-19-4-2-3-5-21(19)28-18-8-6- 17(7-9-18)22(27)24-20-14-25-12-10-16(20)11-13-25/h2-9,16,20H,10-14H2,1H3,(H,23 ,26)(H,24,27)/t20-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KWMJPBABUNGFRO-FQEVSTJZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395166748, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H25N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3955178, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CN4CCC3CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)N[C@H]3CN4CCC3CC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395166748, 10, -6 } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }