PC-Compounds ::= { { id { id cid 4668747 }, 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 }, 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, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 22, 13, 21, 7, 8, 9, 28, 10, 13, 43, 15, 21, 23, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 14, 16, 18, 16, 17, 44, 19, 19, 45, 46, 21, 22, 24, 25, 47, 48, 49, 26, 50, 27, 51, 27, 52, 53 }, 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, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 109077, 10, -4 }, { 68516, 10, -4 }, { 118416, 10, -4 }, { 36901, 10, -4 }, { 63346, 10, -4 }, { 104077, 10, -4 }, { 46445, 10, -4 }, { 27357, 10, -4 }, { 33917, 10, -4 }, { 53802, 10, -4 }, { 2, 10, 0 }, { 4069, 10, -3 }, { 70703, 10, -4 }, { 80247, 10, -4 }, { 97842, 10, -4 }, { 87937, 10, -4 }, { 100068, 10, -4 }, { 82565, 10, -4 }, { 92542, 10, -4 }, { 120312, 10, -4 }, { 114077, 10, -4 }, { 118087, 10, -4 }, { 99739, 10, -4 }, { 130217, 10, -4 }, { 125612, 10, -4 }, { 137907, 10, -4 }, { 135589, 10, -4 }, { 38751, 10, -4 }, { 43595, 10, -4 }, { 51373, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 2841, 10, -3 }, { 30154, 10, -4 }, { 56652, 10, -4 }, { 48874, 10, -4 }, { 158, 10, -2 }, { 15439, 10, -4 }, { 242, 10, -2 }, { 36129, 10, -4 }, { 44889, 10, -4 }, { 45251, 10, -4 }, { 64703, 10, -4 }, { 86628, 10, -4 }, { 78036, 10, -4 }, { 93991, 10, -4 }, { 105325, 10, -4 }, { 97049, 10, -4 }, { 94153, 10, -4 }, { 131527, 10, -4 }, { 124163, 10, -4 }, { 143825, 10, -4 }, { 140118, 10, -4 } }, y { { -9854, 10, -4 }, { 13174, 10, -4 }, { 21062, 10, -4 }, { -4161, 10, -4 }, { -3357, 10, -4 }, { 12053, 10, -4 }, { -7146, 10, -4 }, { -1177, 10, -4 }, { -13706, 10, -4 }, { -372, 10, -4 }, { -795, 10, -3 }, { -21062, 10, -4 }, { 3416, 10, -4 }, { 432, 10, -4 }, { 4234, 10, -4 }, { 7458, 10, -4 }, { -5515, 10, -4 }, { -9723, 10, -4 }, { -12717, 10, -4 }, { 4234, 10, -4 }, { 12053, 10, -4 }, { -5515, 10, -4 }, { 21062, 10, -4 }, { 7458, 10, -4 }, { -12717, 10, -4 }, { 432, 10, -4 }, { -9724, 10, -4 }, { 1756, 10, -4 }, { -12652, 10, -4 }, { -10909, 10, -4 }, { 4329, 10, -4 }, { 2586, 10, -4 }, { -10856, 10, -4 }, { -18633, 10, -4 }, { 5134, 10, -4 }, { 339, 10, -3 }, { -3389, 10, -4 }, { -1215, 10, -3 }, { -12512, 10, -4 }, { -25262, 10, -4 }, { -25624, 10, -4 }, { -16863, 10, -4 }, { -9407, 10, -4 }, { 13518, 10, -4 }, { -13958, 10, -4 }, { -18745, 10, -4 }, { 23752, 10, -4 }, { 26648, 10, -4 }, { 18372, 10, -4 }, { 13518, 10, -4 }, { -18745, 10, -4 }, { 2282, 10, -4 }, { -13958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 18, 20, 20, 22, 24, 25, 26 }, aid2 { 16, 18, 16, 17, 19, 19, 22, 24, 25, 26, 27, 27 } } } } } }, charge 1, 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 { 526, 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000000000000003060 00000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 080200000000000000'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 "diethyl-[2-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3 -carbonyl)amino]ethyl]ammonium" }, { 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 "diethyl-[2-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepin yl)-oxomethyl]amino]ethyl]ammonium" }, { 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 "diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3- carbonyl)amino]ethyl]azanium" }, { 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 "diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3- carbonyl)amino]ethyl]azanium" }, { 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 "diethyl-[2-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzoth iazepin-3-yl)carbonylamino]ethyl]azanium" }, { 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 "diethyl-[2-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine- 3-carbonyl)amino]ethyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25N3O2S/c1-4-24(5-2)13-12-22-20(25)15-10-11-1 9-17(14-15)23(3)21(26)16-8-6-7-9-18(16)27-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22 ,25)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QEKMGJJECIBHDZ-UHFFFAOYSA-O" }, { 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 "384.17457325" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { 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 { 792, 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 "384.17457325" } }, count { heavy-atom 27, 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 } } }