PC-Compounds ::= { { id { id cid 60868 }, 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 }, element { s, s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 14, 15, 4, 5, 10, 11, 12, 13, 14, 7, 8, 9, 19, 10, 13, 20, 11, 21, 22, 12, 23, 24, 25, 26, 27, 28, 29, 30, 14, 16, 31, 32, 17, 33, 34, 18, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 13, below 20, 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 }, conformers { { x { { 3625, 10, -3 }, { 29928, 10, -4 }, { 65524, 10, -4 }, { 39914, 10, -4 }, { 2734, 10, -3 }, { 62935, 10, -4 }, { 53157, 10, -4 }, { 49208, 10, -4 }, { 76925, 10, -4 }, { 61818, 10, -4 }, { 45788, 10, -4 }, { 79513, 10, -4 }, { 43498, 10, -4 }, { 35727, 10, -4 }, { 27863, 10, -4 }, { 28387, 10, -4 }, { 2, 10, 0 }, { 20523, 10, -4 }, { 63116, 10, -4 }, { 52048, 10, -4 }, { 43424, 10, -4 }, { 51553, 10, -4 }, { 74975, 10, -4 }, { 82864, 10, -4 }, { 67635, 10, -4 }, { 59186, 10, -4 }, { 43845, 10, -4 }, { 3993, 10, -3 }, { 85453, 10, -4 }, { 81462, 10, -4 }, { 25441, 10, -4 }, { 21822, 10, -4 }, { 30809, 10, -4 }, { 34428, 10, -4 }, { 17578, 10, -4 }, { 13959, 10, -4 }, { 14332, 10, -4 }, { 20848, 10, -4 }, { 26715, 10, -4 } }, y { { 2625, 10, -4 }, { 27717, 10, -4 }, { 783, 10, -3 }, { 2824, 10, -3 }, { 18058, 10, -4 }, { -1829, 10, -4 }, { 16316, 10, -4 }, { -775, 10, -3 }, { -6918, 10, -4 }, { 21316, 10, -4 }, { 1647, 10, -4 }, { 2742, 10, -4 }, { 18904, 10, -4 }, { 12611, 10, -4 }, { -2821, 10, -4 }, { -12808, 10, -4 }, { -18254, 10, -4 }, { -2824, 10, -3 }, { -8027, 10, -4 }, { 24744, 10, -4 }, { -9982, 10, -4 }, { -13489, 10, -4 }, { -12803, 10, -4 }, { -8695, 10, -4 }, { 23462, 10, -4 }, { 2693, 10, -3 }, { 7535, 10, -4 }, { -385, 10, -4 }, { 964, 10, -4 }, { 8627, 10, -4 }, { 2886, 10, -4 }, { -4216, 10, -4 }, { -18515, 10, -4 }, { -11413, 10, -4 }, { -12547, 10, -4 }, { -19649, 10, -4 }, { -28565, 10, -4 }, { -34432, 10, -4 }, { -27916, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 2, 2, 4, 5, 7, 13 }, aid2 { 4, 5, 13, 14, 20, 14 } } } } } }, 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 { 269, 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 5 }, { 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 0 }, { 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 '00000371E07300006000000000000000000000000001600000002C58 B0000000000000018000001C04004000000D08C55604828113000008A001046040000000046018 1000101438500800600220D001840000008000A040011000000E80000000000000000000000000 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 "3-butylsulfanyl-4-quinuclidin-3-yl-1,2,5-thiadiazole" }, { 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 "3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(butylthio)-1,2,5-thia diazole" }, { 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 "3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-th iadiazole" }, { 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 "3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-th iadiazole" }, { 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 "3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-th iadiazole" }, { 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 "3-(butylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16- 6-4-10(11)5-7-16/h10-11H,2-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WZZPXVURFDJHGI-UHFFFAOYSA-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 "283.11769003" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H21N3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "283.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCSC1=NSN=C1C2CN3CCC2CC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCSC1=NSN=C1C2CN3CCC2CC3" }, { 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 { 826, 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 "283.11769003" } }, count { heavy-atom 18, 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 } } }