PC-Compounds ::= { { id { id cid 56465373 }, 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 }, element { s, o, o, n, 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, 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, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 26, 28, 18, 29, 8, 9, 10, 11, 12, 15, 13, 18, 44, 25, 29, 53, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 14, 40, 16, 17, 41, 42, 43, 20, 45, 21, 46, 19, 23, 24, 22, 47, 22, 48, 49, 25, 50, 27, 51, 26, 27, 52, 29, 54, 55 }, 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, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 10, bottom 14, below 40, 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, 52, 53, 54, 55 }, conformers { { x { { 106882, 10, -4 }, { 71962, 10, -4 }, { 124583, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 106882, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 54641, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 10681, 10, -3 }, { 122051, 10, -4 }, { 118033, 10, -4 } }, y { { 25173, 10, -4 }, { -5173, 10, -4 }, { 4585, 10, -4 }, { -10173, 10, -4 }, { -20173, 10, -4 }, { 9827, 10, -4 }, { 448, 10, -3 }, { -20173, 10, -4 }, { -5173, 10, -4 }, { -5173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { -25173, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { 4827, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { 24827, 10, -4 }, { 19827, 10, -4 }, { 4827, 10, -4 }, { 19827, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { 24827, 10, -4 }, { 20035, 10, -4 }, { 9619, 10, -4 }, { -25999, 10, -4 }, { -19097, 10, -4 }, { -424, 10, -4 }, { -424, 10, -4 }, { -10999, 10, -4 }, { -4097, 10, -4 }, { -29923, 10, -4 }, { -29923, 10, -4 }, { -4347, 10, -4 }, { -1125, 10, -3 }, { 11027, 10, -4 }, { -19804, 10, -4 }, { -28273, 10, -4 }, { -30543, 10, -4 }, { 16027, 10, -4 }, { -1373, 10, -4 }, { 22927, 10, -4 }, { 6727, 10, -4 }, { 31027, 10, -4 }, { 22927, 10, -4 }, { -1373, 10, -4 }, { 22927, 10, -4 }, { 31027, 10, -4 }, { -172, 10, -3 }, { 18974, 10, -4 }, { 25872, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 14, 16, 17, 19, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 10, 16, 17, 20, 21, 23, 24, 22, 22, 25, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 575, 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 5 }, { 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 '00000371E07BB0004000000000000000000000000000000000003C78 81000000000000B14000001E04100000000C28C5D804B2C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88808E10000040000001002000008000 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 "N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-oxo-4H-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 "2021.05.07" }, value sval "N-[2-(4-methyl-1-piperazinyl)-1-phenylethyl]-3-oxo-4H-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 "2021.05.07" }, value sval "N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-oxo- 4H-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 "2021.05.07" }, value sval "N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-oxo-4H-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 "2021.05.07" }, value sval "N-[2-(4-methylpiperazin-1-yl)-1-phenyl-ethyl]-3-oxidanylid ene-4H-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 "2021.05.07" }, value sval "3-keto-N-[2-(4-methylpiperazino)-1-phenyl-ethyl]-4H-1,4-be nzothiazine-6-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/C22H26N4O2S/c1-25-9-11-26(12-10-25)14-19(16-5-3-2 -4-6-16)24-22(28)17-7-8-20-18(13-17)23-21(27)15-29-20/h2-8,13,19H,9-12,14-15H2 ,1H3,(H,23,27)(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OZKJONJGYBFSRN-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 { 21, 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 "410.17764726" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4" }, { 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 { 9, 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 "410.17764726" } }, count { heavy-atom 29, 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 } } }