PC-Compounds ::= { { id { id cid 20876331 }, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 12, 28, 18, 26, 32, 29, 33, 8, 9, 10, 18, 19, 49, 11, 34, 35, 12, 13, 15, 36, 37, 38, 39, 16, 14, 40, 17, 18, 21, 22, 17, 41, 42, 20, 43, 44, 23, 45, 46, 24, 47, 25, 48, 26, 27, 28, 50, 28, 51, 30, 29, 52, 31, 31, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, 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 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 124202, 10, -4 }, { 80622, 10, -4 }, { 133263, 10, -4 }, { 115263, 10, -4 }, { 124087, 10, -4 }, { 133263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 132688, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 132573, 10, -4 }, { 141406, 10, -4 }, { 54641, 10, -4 }, { 141175, 10, -4 }, { 150008, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 149892, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 135353, 10, -4 }, { 139371, 10, -4 }, { 117994, 10, -4 }, { 121899, 10, -4 }, { 139371, 10, -4 }, { 135353, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 127168, 10, -4 }, { 141478, 10, -4 }, { 80622, 10, -4 }, { 141103, 10, -4 }, { 155413, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 25546, 10, -4 }, { -25546, 10, -4 }, { -4801, 10, -4 }, { -9801, 10, -4 }, { 10199, 10, -4 }, { 4853, 10, -4 }, { 10199, 10, -4 }, { 9991, 10, -4 }, { 10199, 10, -4 }, { -5147, 10, -4 }, { 20407, 10, -4 }, { 20199, 10, -4 }, { 5199, 10, -4 }, { 10199, 10, -4 }, { -10246, 10, -4 }, { 25199, 10, -4 }, { 20199, 10, -4 }, { 5199, 10, -4 }, { 5199, 10, -4 }, { 10199, 10, -4 }, { -20246, 10, -4 }, { -5347, 10, -4 }, { 5199, 10, -4 }, { -25346, 10, -4 }, { -10447, 10, -4 }, { -4801, 10, -4 }, { 10199, 10, -4 }, { -20446, 10, -4 }, { 5199, 10, -4 }, { -9801, 10, -4 }, { -4801, 10, -4 }, { -19801, 10, -4 }, { 5199, 10, -4 }, { 4154, 10, -4 }, { 11052, 10, -4 }, { -4, 10, -1 }, { -10948, 10, -4 }, { 19346, 10, -4 }, { 26244, 10, -4 }, { -1001, 10, -4 }, { 31399, 10, -4 }, { 23299, 10, -4 }, { 45, 10, -3 }, { 45, 10, -3 }, { 14949, 10, -4 }, { 14949, 10, -4 }, { -23284, 10, -4 }, { 853, 10, -4 }, { 16399, 10, -4 }, { -31545, 10, -4 }, { -7409, 10, -4 }, { 16399, 10, -4 }, { -16001, 10, -4 }, { -7901, 10, -4 }, { -19801, 10, -4 }, { -26001, 10, -4 }, { -19801, 10, -4 }, { 10569, 10, -4 }, { 2099, 10, -4 }, { -17, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 13, 14, 15, 15, 16, 21, 22, 23, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 12, 13, 16, 14, 17, 21, 22, 17, 24, 25, 26, 27, 28, 28, 30, 29, 31, 31 } } } } } }, 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 { 618, 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 8 }, { 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 '00000371E07B31004000000000000000000000000000000000003C60 C1000000000000B15000001F04100000000C0CC5D80EB2C783C00408880225525000820800252A 1008889D0E6CC80C2632E4B59B84312864D611E8E987FCD8B28E11000140000801002200028000 100200000000000000'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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl ]-2,3-dihydro-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl ]-2,3-dihydro-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl )methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl ]-2,3-dihydro-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl ]-2,3-dihydro-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(4-fluorobenzyl)-2,3-di hydro-1,4-benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27FN2O3S/c1-31-22-8-9-24(32-2)19(15-22)11-12- 28-26(30)20-5-10-25-23(16-20)29(13-14-33-25)17-18-3-6-21(27)7-4-18/h3-10,15-16 H,11-14,17H2,1-2H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PEWAQZDJVNVKEB-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 { 51, 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 "466.17264206" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27FN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C 4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C 4)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 { 761, 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 "466.17264206" } }, count { heavy-atom 33, 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 } } }