PC-Compounds ::= { { id { id cid 69926246 }, 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, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 14, 27, 11, 12, 13, 8, 14, 41, 24, 27, 50, 8, 9, 10, 29, 11, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 24, 46, 25, 47, 26, 26, 48, 49, 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 { { 56742, 10, -4 }, { 10245, 10, -3 }, { 3673, 10, -3 }, { 119993, 10, -4 }, { 97968, 10, -4 }, { 32247, 10, -4 }, { 117405, 10, -4 }, { 107627, 10, -4 }, { 103678, 10, -4 }, { 131394, 10, -4 }, { 116287, 10, -4 }, { 100258, 10, -4 }, { 133982, 10, -4 }, { 95379, 10, -4 }, { 8572, 10, -3 }, { 83132, 10, -4 }, { 78649, 10, -4 }, { 73473, 10, -4 }, { 6899, 10, -3 }, { 66402, 10, -4 }, { 54154, 10, -4 }, { 44495, 10, -4 }, { 61225, 10, -4 }, { 41907, 10, -4 }, { 58637, 10, -4 }, { 48978, 10, -4 }, { 29659, 10, -4 }, { 2, 10, 0 }, { 117586, 10, -4 }, { 106818, 10, -4 }, { 97894, 10, -4 }, { 106022, 10, -4 }, { 129445, 10, -4 }, { 137334, 10, -4 }, { 122104, 10, -4 }, { 113655, 10, -4 }, { 98315, 10, -4 }, { 944, 10, -2 }, { 139922, 10, -4 }, { 135932, 10, -4 }, { 93584, 10, -4 }, { 87516, 10, -4 }, { 80254, 10, -4 }, { 71868, 10, -4 }, { 64606, 10, -4 }, { 40111, 10, -4 }, { 67214, 10, -4 }, { 63021, 10, -4 }, { 47373, 10, -4 }, { 27863, 10, -4 }, { 21605, 10, -4 }, { 14011, 10, -4 }, { 18395, 10, -4 } }, y { { 272, 10, -3 }, { -561, 10, -4 }, { 43946, 10, -4 }, { -28366, 10, -4 }, { -17292, 10, -4 }, { 27215, 10, -4 }, { -38025, 10, -4 }, { -1988, 10, -3 }, { -43946, 10, -4 }, { -43114, 10, -4 }, { -1488, 10, -3 }, { -34549, 10, -4 }, { -33454, 10, -4 }, { -7632, 10, -4 }, { -5044, 10, -4 }, { 4615, 10, -4 }, { -12115, 10, -4 }, { 7203, 10, -4 }, { -9527, 10, -4 }, { 132, 10, -4 }, { 1238, 10, -3 }, { 14968, 10, -4 }, { 19451, 10, -4 }, { 24627, 10, -4 }, { 2911, 10, -3 }, { 31698, 10, -4 }, { 36875, 10, -4 }, { 39463, 10, -4 }, { -44223, 10, -4 }, { -13733, 10, -4 }, { -46179, 10, -4 }, { -49685, 10, -4 }, { -48999, 10, -4 }, { -44891, 10, -4 }, { -12734, 10, -4 }, { -9266, 10, -4 }, { -28661, 10, -4 }, { -36581, 10, -4 }, { -35232, 10, -4 }, { -27569, 10, -4 }, { -21676, 10, -4 }, { 8999, 10, -4 }, { -18104, 10, -4 }, { 13192, 10, -4 }, { -13911, 10, -4 }, { 10584, 10, -4 }, { 17846, 10, -4 }, { 33494, 10, -4 }, { 37687, 10, -4 }, { 22831, 10, -4 }, { 45451, 10, -4 }, { 41067, 10, -4 }, { 33474, 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 "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C78 B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A 100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(3-acetamidophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]ben zamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(3-acetamidophenyl)thio]-N-[(3R)-1-azabicyclo[2.2.2]oct an-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azab icyclo[2.2.2]octan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]o ctan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(3-acetamidophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]o ctan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(3-acetamidophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benza mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25N3O2S/c1-15(26)23-18-3-2-4-20(13-18)28-19-7 -5-17(6-8-19)22(27)24-21-14-25-11-9-16(21)10-12-25/h2-8,13,16,21H,9-12,14H2,1H 3,(H,23,26)(H,24,27)/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DTYHRDCZDRMJKR-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)NC3CN4CCC3CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)N[C@H]3CN4CCC3CC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.16674822" } }, 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 -1 } } }