PC-Compounds ::= { { id { id cid 9550235 }, 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, f, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 20, 22, 32, 15, 26, 14, 15, 12, 13, 15, 9, 14, 42, 17, 18, 21, 10, 11, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 19, 23, 19, 20, 22, 43, 44, 45, 24, 25, 46, 47, 48, 49, 24, 50, 51, 27, 28, 29, 52, 53, 30, 54, 31, 55, 56, 57, 58, 32, 59, 32, 60 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, 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 { { 124202, 10, -4 }, { 158494, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 124202, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 133263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 124087, 10, -4 }, { 133263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 132688, 10, -4 }, { 2866, 10, -3 }, { 132573, 10, -4 }, { 141406, 10, -4 }, { 2, 10, 0 }, { 141175, 10, -4 }, { 150008, 10, -4 }, { 149892, 10, -4 }, { 77331, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 80622, 10, -4 }, { 135353, 10, -4 }, { 139371, 10, -4 }, { 106603, 10, -4 }, { 117994, 10, -4 }, { 121899, 10, -4 }, { 139371, 10, -4 }, { 135353, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 127168, 10, -4 }, { 141478, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 141103, 10, -4 }, { 155413, 10, -4 } }, y { { 25546, 10, -4 }, { -25546, 10, -4 }, { -4801, 10, -4 }, { -4801, 10, -4 }, { -19801, 10, -4 }, { -4801, 10, -4 }, { 10199, 10, -4 }, { 4853, 10, -4 }, { 5199, 10, -4 }, { -4801, 10, -4 }, { 10199, 10, -4 }, { -9801, 10, -4 }, { 5199, 10, -4 }, { 5199, 10, -4 }, { -9801, 10, -4 }, { 10199, 10, -4 }, { 10199, 10, -4 }, { 9991, 10, -4 }, { 5199, 10, -4 }, { 20199, 10, -4 }, { -5147, 10, -4 }, { 20407, 10, -4 }, { 20199, 10, -4 }, { 25199, 10, -4 }, { -10246, 10, -4 }, { -9801, 10, -4 }, { -20246, 10, -4 }, { -5347, 10, -4 }, { -4801, 10, -4 }, { -25346, 10, -4 }, { -10447, 10, -4 }, { -20446, 10, -4 }, { 2099, 10, -4 }, { -10627, 10, -4 }, { -3724, 10, -4 }, { 14949, 10, -4 }, { 14949, 10, -4 }, { -1455, 10, -3 }, { -1455, 10, -3 }, { 11025, 10, -4 }, { 4123, 10, -4 }, { 16399, 10, -4 }, { 4154, 10, -4 }, { 11052, 10, -4 }, { -1001, 10, -4 }, { -4, 10, -1 }, { -10948, 10, -4 }, { 19346, 10, -4 }, { 26244, 10, -4 }, { 23299, 10, -4 }, { 31399, 10, -4 }, { -1455, 10, -3 }, { -1455, 10, -3 }, { -23284, 10, -4 }, { 853, 10, -4 }, { 569, 10, -4 }, { -1701, 10, -4 }, { -1017, 10, -3 }, { -31545, 10, -4 }, { -7409, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 20, 23, 25, 25, 27, 28, 30, 31 }, aid2 { 19, 23, 19, 20, 24, 24, 27, 28, 30, 31, 32, 32 } } } } } }, 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 { 638, 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 6 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B31004000000000000000000000000000000000003C78 81000000000000B14000001F04100000000C28E5D80EB2C983C00408880225525800820000250A 1008889D0864C8082032E0D5918C2108609600E8C9871C88008E10000040000001002000008000 000200000000000000'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 "ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino ]piperidine-1-carboxylate" }, { 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-[[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiaz in-6-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester" }, { 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 "ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino ]piperidine-1-carboxylate" }, { 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 "ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino ]piperidine-1-carboxylate" }, { 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 "ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]carbonylamin o]piperidine-1-carboxylate" }, { 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-[[4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-car bonyl]amino]piperidine-1-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H28FN3O3S/c1-2-31-24(30)27-11-9-20(10-12-27)26 -23(29)18-5-8-22-21(15-18)28(13-14-32-22)16-17-3-6-19(25)7-4-17/h3-8,15,20H,2, 9-14,16H2,1H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BWDIIPBAILAAOX-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.18354110" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 872, 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 "457.18354110" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }