PC-Compounds ::= { { id { id cid 24237049 }, 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 }, element { s, f, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 21, 22, 26, 18, 19, 8, 19, 42, 18, 21, 43, 21, 23, 12, 13, 14, 12, 15, 16, 18, 13, 15, 17, 28, 14, 16, 17, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 20, 44, 45, 46, 23, 24, 25, 26, 47, 27, 48, 27, 49 }, order { single, single, single, double, double, single, single, single, single, 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, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 13, top 15, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 14, top 16, bottom 17, below 29, 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 }, conformers { { x { { 6792, 10, -3 }, { 91602, 10, -4 }, { 50165, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 62413, 10, -4 }, { 79301, 10, -4 }, { 3732, 10, -3 }, { 45682, 10, -4 }, { 28958, 10, -4 }, { 3041, 10, -3 }, { 45682, 10, -4 }, { 28958, 10, -4 }, { 3041, 10, -3 }, { 3732, 10, -3 }, { 39466, 10, -4 }, { 2059, 10, -3 }, { 52754, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 69484, 10, -4 }, { 76766, 10, -4 }, { 83837, 10, -4 }, { 79354, 10, -4 }, { 93496, 10, -4 }, { 89014, 10, -4 }, { 96085, 10, -4 }, { 34034, 10, -4 }, { 29069, 10, -4 }, { 51788, 10, -4 }, { 47803, 10, -4 }, { 26838, 10, -4 }, { 22853, 10, -4 }, { 26973, 10, -4 }, { 24475, 10, -4 }, { 33621, 10, -4 }, { 4102, 10, -3 }, { 36372, 10, -4 }, { 44718, 10, -4 }, { 15778, 10, -4 }, { 18659, 10, -4 }, { 4269, 10, -3 }, { 64017, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 7497, 10, -3 }, { 9788, 10, -3 }, { 102073, 10, -4 } }, y { { -17206, 10, -4 }, { -43648, 10, -4 }, { -12565, 10, -4 }, { 28648, 10, -4 }, { 28648, 10, -4 }, { -318, 10, -4 }, { -5825, 10, -4 }, { 18648, 10, -4 }, { 4165, 10, -4 }, { 4165, 10, -4 }, { -186, 10, -4 }, { 1382, 10, -3 }, { 1382, 10, -3 }, { 10267, 10, -4 }, { 1137, 10, -4 }, { -4954, 10, -4 }, { -663, 10, -4 }, { -2906, 10, -4 }, { 33648, 10, -4 }, { 43648, 10, -4 }, { -7389, 10, -4 }, { -21742, 10, -4 }, { -1467, 10, -3 }, { -31401, 10, -4 }, { -17258, 10, -4 }, { -33989, 10, -4 }, { -26918, 10, -4 }, { 7725, 10, -4 }, { -6239, 10, -4 }, { 12744, 10, -4 }, { 19646, 10, -4 }, { 19646, 10, -4 }, { 12744, 10, -4 }, { 15427, 10, -4 }, { 8472, 10, -4 }, { -3838, 10, -4 }, { -3838, 10, -4 }, { -10327, 10, -4 }, { -825, 10, -3 }, { 3246, 10, -4 }, { -6554, 10, -4 }, { 31748, 10, -4 }, { 5671, 10, -4 }, { 43648, 10, -4 }, { 49848, 10, -4 }, { 43648, 10, -4 }, { -35785, 10, -4 }, { -12874, 10, -4 }, { -28522, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 11, 22, 22, 23, 24, 25, 26 }, aid2 { 21, 22, 21, 23, 17, 17, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 645, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371E07B31004000000000000000000000000001600000003060 C183000000005801F000001F04100000000F8881D60833D1B2C81008AC012572740083F0A9610A 3949983D3064988820B2E09991842008689502C8C8271C88C08F00000000000001000000048000 000200000000000000'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 "3-acetamido-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1 -carboxamide" }, { 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 "3-acetamido-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-adamantan ecarboxamide" }, { 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 "3-acetamido-N-(6-fluoro-1,3-benzothiazol-2-yl)adama ntane-1-carboxamide" }, { 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 "3-acetamido-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1 -carboxamide" }, { 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 "3-acetamido-N-(6-fluoranyl-1,3-benzothiazol-2-yl)adamantan e-1-carboxamide" }, { 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 "3-acetamido-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1 -carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22FN3O2S/c1-11(25)24-20-8-12-4-13(9-20)7-19(6 -12,10-20)17(26)23-18-22-15-3-2-14(21)5-16(15)27-18/h2-3,5,12-13H,4,6-10H2,1H3 ,(H,24,25)(H,22,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZNVIBLQOKLOLB-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 { 31, 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 "387.14167629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=NC5=C(S4)C=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=NC5=C(S4)C=C(C=C5)F" }, { 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 { 993, 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 "387.14167629" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }