PC-Compounds ::= { { id { id cid 67378974 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, 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, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 21, 26, 16, 24, 7, 8, 13, 15, 16, 58, 18, 20, 24, 9, 40, 41, 10, 42, 43, 11, 44, 45, 12, 46, 47, 12, 48, 49, 50, 51, 14, 52, 53, 15, 54, 55, 56, 57, 17, 19, 22, 19, 21, 59, 25, 60, 61, 23, 23, 62, 63, 26, 27, 28, 29, 30, 64, 31, 65, 33, 66, 32, 34, 32, 67, 68, 35, 36, 69, 70, 71, 37, 72, 38, 73, 39, 74, 39, 75, 76 }, 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, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 26, ltop 1, lbottom 24, right 29, rtop 33, rbottom 66, parity any, type planar } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 120118, 10, -4 }, { 84856, 10, -4 }, { 137439, 10, -4 }, { 41497, 10, -4 }, { 76138, 10, -4 }, { 120118, 10, -4 }, { 33256, 10, -4 }, { 42206, 10, -4 }, { 23689, 10, -4 }, { 34849, 10, -4 }, { 2, 10, 0 }, { 24967, 10, -4 }, { 50176, 10, -4 }, { 58817, 10, -4 }, { 67497, 10, -4 }, { 84817, 10, -4 }, { 93458, 10, -4 }, { 111458, 10, -4 }, { 102519, 10, -4 }, { 120118, 10, -4 }, { 111458, 10, -4 }, { 93458, 10, -4 }, { 102519, 10, -4 }, { 128779, 10, -4 }, { 128779, 10, -4 }, { 128779, 10, -4 }, { 128779, 10, -4 }, { 137439, 10, -4 }, { 137439, 10, -4 }, { 137439, 10, -4 }, { 146099, 10, -4 }, { 146099, 10, -4 }, { 137439, 10, -4 }, { 137439, 10, -4 }, { 146099, 10, -4 }, { 128779, 10, -4 }, { 146099, 10, -4 }, { 128779, 10, -4 }, { 137439, 10, -4 }, { 30177, 10, -4 }, { 37817, 10, -4 }, { 48137, 10, -4 }, { 45285, 10, -4 }, { 17562, 10, -4 }, { 2325, 10, -3 }, { 39958, 10, -4 }, { 32562, 10, -4 }, { 15439, 10, -4 }, { 14891, 10, -4 }, { 25406, 10, -4 }, { 19035, 10, -4 }, { 46209, 10, -4 }, { 5418, 10, -3 }, { 62784, 10, -4 }, { 54814, 10, -4 }, { 6353, 10, -3 }, { 715, 10, -2 }, { 76114, 10, -4 }, { 10259, 10, -3 }, { 114013, 10, -4 }, { 117998, 10, -4 }, { 88101, 10, -4 }, { 10259, 10, -3 }, { 123409, 10, -4 }, { 137439, 10, -4 }, { 142808, 10, -4 }, { 151468, 10, -4 }, { 151468, 10, -4 }, { 131239, 10, -4 }, { 137439, 10, -4 }, { 143639, 10, -4 }, { 151468, 10, -4 }, { 123409, 10, -4 }, { 151468, 10, -4 }, { 123409, 10, -4 }, { 137439, 10, -4 } }, y { { 15, 10, -1 }, { -15241, 10, -4 }, { -5, 10, -1 }, { -408, 10, -4 }, { -275, 10, -4 }, { -5, 10, -1 }, { -6073, 10, -4 }, { 9566, 10, -4 }, { -3163, 10, -4 }, { 1634, 10, -3 }, { 6132, 10, -4 }, { 14811, 10, -4 }, { -5375, 10, -4 }, { -342, 10, -4 }, { -5308, 10, -4 }, { -5242, 10, -4 }, { -208, 10, -4 }, { -0, 10, 0 }, { -5347, 10, -4 }, { -15, 10, -1 }, { 1, 10, 0 }, { 10208, 10, -4 }, { 15347, 10, -4 }, { 0, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { 25, 10, -1 }, { -45, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { -11455, 10, -4 }, { -10273, 10, -4 }, { 7762, 10, -4 }, { 14948, 10, -4 }, { -411, 10, -3 }, { -9347, 10, -4 }, { 19852, 10, -4 }, { 22102, 10, -4 }, { 10331, 10, -4 }, { 262, 10, -3 }, { 20996, 10, -4 }, { 16616, 10, -4 }, { -1014, 10, -3 }, { -10109, 10, -4 }, { 4423, 10, -4 }, { 4392, 10, -4 }, { -10073, 10, -4 }, { -10042, 10, -4 }, { 5925, 10, -4 }, { -11546, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { 13329, 10, -4 }, { 21546, 10, -4 }, { -331, 10, -2 }, { -88, 10, -2 }, { 119, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { 269, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { 512, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 21, 22, 25, 25, 26, 27, 28, 30, 31, 33, 33, 35, 36, 37, 38 }, aid2 { 19, 22, 19, 21, 23, 23, 27, 28, 29, 30, 31, 32, 32, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 833, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371F07F30004000000000000000000000000000000000003C60 C1000580000000B15000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88408E10000240000001002000048000 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 "N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-(m-tolylmethyl)- 3-oxo-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-[3-(1-azepanyl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo- 2-(phenylmethylene)-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-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(3-methy lphenyl)methyl]-3-oxo-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-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(3-methylphenyl )methyl]-3-oxo-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-[3-(azepan-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxi danylidene-2-(phenylmethylidene)-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-[3-(azepan-1-yl)propyl]-2-benzal-3-keto-4-(3-methylbenzy l)-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/C33H37N3O2S/c1-25-11-9-14-27(21-25)24-36-29-23-28 (32(37)34-17-10-20-35-18-7-2-3-8-19-35)15-16-30(29)39-31(33(36)38)22-26-12-5-4 -6-13-26/h4-6,9,11-16,21-23H,2-3,7-8,10,17-20,24H2,1H3,(H,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRHVFPJWIANYKA-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 { 65, 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 "539.26064861" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H37N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "539.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)SC(=CC5= CC=CC=C5)C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)SC(=CC5= CC=CC=C5)C2=O" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "539.26064861" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }