PC-Compounds ::= { { id { id cid 70143883 }, 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 }, 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, 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, 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, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 27, 15, 33, 11, 12, 13, 8, 14, 15, 33, 59, 60, 8, 9, 10, 34, 11, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 45, 16, 17, 18, 19, 46, 20, 47, 21, 22, 23, 48, 23, 49, 24, 50, 25, 51, 52, 26, 53, 26, 54, 28, 29, 30, 33, 31, 55, 32, 56, 32, 57, 58 }, 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, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 35, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 53362, 10, -4 }, { 94587, 10, -4 }, { 41114, 10, -4 }, { 121095, 10, -4 }, { 9907, 10, -3 }, { 24384, 10, -4 }, { 118507, 10, -4 }, { 108729, 10, -4 }, { 10478, 10, -3 }, { 132497, 10, -4 }, { 117389, 10, -4 }, { 10136, 10, -3 }, { 135085, 10, -4 }, { 96482, 10, -4 }, { 91999, 10, -4 }, { 103553, 10, -4 }, { 86822, 10, -4 }, { 8234, 10, -3 }, { 100965, 10, -4 }, { 84234, 10, -4 }, { 79751, 10, -4 }, { 75268, 10, -4 }, { 91305, 10, -4 }, { 70092, 10, -4 }, { 65609, 10, -4 }, { 63021, 10, -4 }, { 46291, 10, -4 }, { 36632, 10, -4 }, { 48879, 10, -4 }, { 2956, 10, -3 }, { 41808, 10, -4 }, { 32149, 10, -4 }, { 34043, 10, -4 }, { 118688, 10, -4 }, { 10792, 10, -3 }, { 98996, 10, -4 }, { 107125, 10, -4 }, { 130547, 10, -4 }, { 138436, 10, -4 }, { 123206, 10, -4 }, { 114757, 10, -4 }, { 99417, 10, -4 }, { 95502, 10, -4 }, { 141024, 10, -4 }, { 137034, 10, -4 }, { 109542, 10, -4 }, { 82438, 10, -4 }, { 105349, 10, -4 }, { 78246, 10, -4 }, { 84136, 10, -4 }, { 76873, 10, -4 }, { 89701, 10, -4 }, { 68488, 10, -4 }, { 61225, 10, -4 }, { 54868, 10, -4 }, { 23572, 10, -4 }, { 43413, 10, -4 }, { 27765, 10, -4 }, { 2, 10, 0 }, { 22779, 10, -4 } }, y { { 212, 10, -3 }, { -17892, 10, -4 }, { 14367, 10, -4 }, { -12236, 10, -4 }, { -1162, 10, -4 }, { 9884, 10, -4 }, { -21896, 10, -4 }, { -375, 10, -3 }, { -27816, 10, -4 }, { -26984, 10, -4 }, { 125, 10, -3 }, { -18419, 10, -4 }, { -17325, 10, -4 }, { 8497, 10, -4 }, { -8233, 10, -4 }, { 15568, 10, -4 }, { 11086, 10, -4 }, { -5645, 10, -4 }, { 25228, 10, -4 }, { 20745, 10, -4 }, { 4015, 10, -4 }, { -12716, 10, -4 }, { 27816, 10, -4 }, { 6603, 10, -4 }, { -10128, 10, -4 }, { -468, 10, -4 }, { -4951, 10, -4 }, { -2363, 10, -4 }, { -1461, 10, -3 }, { -9434, 10, -4 }, { -21682, 10, -4 }, { -19093, 10, -4 }, { 7296, 10, -4 }, { -28093, 10, -4 }, { 2397, 10, -4 }, { -30049, 10, -4 }, { -33556, 10, -4 }, { -3287, 10, -3 }, { -28762, 10, -4 }, { 3395, 10, -4 }, { 6863, 10, -4 }, { -12531, 10, -4 }, { -20451, 10, -4 }, { -19102, 10, -4 }, { -11439, 10, -4 }, { 13964, 10, -4 }, { 6702, 10, -4 }, { 29612, 10, -4 }, { 2235, 10, -3 }, { 8399, 10, -4 }, { -18704, 10, -4 }, { 33805, 10, -4 }, { 12591, 10, -4 }, { -14512, 10, -4 }, { -16215, 10, -4 }, { -7829, 10, -4 }, { -2767, 10, -3 }, { -23477, 10, -4 }, { 55, 10, -2 }, { 15873, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 14, 16, 17, 18, 18, 19, 20, 21, 22, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 5, 16, 17, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 681, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000000000000003C78 F1020000000000015000001E04100000000D28C1D80430C183400008880225525000820000250A 100888190864C8086032E09591942108608600E8C9871888008E10000000000400002000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[phenyl-[(3R)-quinuclidin-3-yl]carbamoyl]phenyl]sulfa nylbenzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[4-[(N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]anilino)-oxo methyl]phenyl]thio]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-phenylca rbamoyl]phenyl]sulfanylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-phenylcarbamoyl ]phenyl]sulfanylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-phenyl-carbamoy l]phenyl]sulfanylbenzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[4-[phenyl-[(3R)-quinuclidin-3-yl]carbamoyl]phenyl]thio ]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H27N3O2S/c28-26(31)23-8-4-5-9-25(23)33-22-12-1 0-20(11-13-22)27(32)30(21-6-2-1-3-7-21)24-18-29-16-14-19(24)15-17-29/h1-13,19, 24H,14-18H2,(H2,28,31)/t24-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WAJMIGABHFLRMX-DEOSSOPVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.18239829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2CCC1C(C2)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)SC5=CC=CC=C5 C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2CCC1[C@H](C2)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)SC5=CC=C C=C5C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.18239829" } }, count { heavy-atom 33, 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 } } }