PC-Compounds ::= { { id { id cid 22573724 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 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, 24, 25, 25 }, aid2 { 20, 21, 14, 11, 12, 13, 10, 14, 41, 26, 50, 51, 7, 8, 9, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 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, 48, 26, 49 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 7, bottom 13, below 34, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 3287, 10, -3 }, { 78118, 10, -4 }, { 10468, 10, -3 }, { 72194, 10, -4 }, { 25924, 10, -4 }, { 102092, 10, -4 }, { 89881, 10, -4 }, { 116081, 10, -4 }, { 92314, 10, -4 }, { 81591, 10, -4 }, { 118669, 10, -4 }, { 100974, 10, -4 }, { 84347, 10, -4 }, { 70458, 10, -4 }, { 61061, 10, -4 }, { 59324, 10, -4 }, { 534, 10, -2 }, { 49927, 10, -4 }, { 44003, 10, -4 }, { 42267, 10, -4 }, { 31133, 10, -4 }, { 38794, 10, -4 }, { 21736, 10, -4 }, { 37057, 10, -4 }, { 2, 10, 0 }, { 2766, 10, -3 }, { 10292, 10, -3 }, { 85823, 10, -4 }, { 94048, 10, -4 }, { 114132, 10, -4 }, { 122021, 10, -4 }, { 89266, 10, -4 }, { 86885, 10, -4 }, { 80835, 10, -4 }, { 124609, 10, -4 }, { 120618, 10, -4 }, { 106791, 10, -4 }, { 98342, 10, -4 }, { 84297, 10, -4 }, { 78204, 10, -4 }, { 67445, 10, -4 }, { 64074, 10, -4 }, { 54477, 10, -4 }, { 48851, 10, -4 }, { 39254, 10, -4 }, { 4462, 10, -3 }, { 16987, 10, -4 }, { 41807, 10, -4 }, { 14174, 10, -4 }, { 20098, 10, -4 }, { 30673, 10, -4 } }, y { { -4891, 10, -4 }, { 2362, 10, -4 }, { 34782, 10, -4 }, { 18638, 10, -4 }, { -44283, 10, -4 }, { 25123, 10, -4 }, { 16466, 10, -4 }, { 20035, 10, -4 }, { 43268, 10, -4 }, { 22058, 10, -4 }, { 29694, 10, -4 }, { 48268, 10, -4 }, { 31671, 10, -4 }, { 879, 10, -3 }, { 537, 10, -3 }, { -4478, 10, -4 }, { 11798, 10, -4 }, { -7899, 10, -4 }, { 8377, 10, -4 }, { -1471, 10, -4 }, { -14739, 10, -4 }, { -21167, 10, -4 }, { -18159, 10, -4 }, { -31015, 10, -4 }, { -28007, 10, -4 }, { -34435, 10, -4 }, { 18978, 10, -4 }, { 11779, 10, -4 }, { 11875, 10, -4 }, { 14149, 10, -4 }, { 18257, 10, -4 }, { 48668, 10, -4 }, { 40274, 10, -4 }, { 15904, 10, -4 }, { 27916, 10, -4 }, { 3558, 10, -3 }, { 50414, 10, -4 }, { 53882, 10, -4 }, { 37871, 10, -4 }, { 32509, 10, -4 }, { 22623, 10, -4 }, { -8464, 10, -4 }, { 17903, 10, -4 }, { -14004, 10, -4 }, { 12363, 10, -4 }, { -19046, 10, -4 }, { -14174, 10, -4 }, { -35, 10, -1 }, { -30128, 10, -4 }, { -46404, 10, -4 }, { -48268, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 4, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 464, 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 2 }, { 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 4 }, { 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 '00000371E07B20004000000000000000000000000000000000003C60 8000058B000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A 100888990864C8086032A09591942108609600A8C9871888008E10040000000000002008000000 000000000000000000'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 "4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl )benzamide" }, { 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 "4-[(4-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)b enzamide" }, { 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 "4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]non an-3-yl)benzamide" }, { 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 "4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl )benzamide" }, { 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 "4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl )benzamide" }, { 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 "4-[(4-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25N3OS/c22-17-3-7-20(8-4-17)26-19-5-1-16(2-6- 19)21(25)23-18-13-15-9-11-24(14-18)12-10-15/h1-8,15,18H,9-14,22H2,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CSUJGEOIUYNNLS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "367.17183360" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)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 { 837, 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 "367.17183360" } }, count { heavy-atom 26, 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 } } }