PC-Compounds ::= { { id { id cid 4530305 }, 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, 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, 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, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 25, 15, 23, 7, 8, 12, 31, 14, 15, 48, 17, 21, 23, 9, 32, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 42, 43, 13, 40, 41, 14, 44, 45, 46, 47, 16, 18, 20, 18, 19, 49, 22, 22, 50, 26, 51, 52, 53, 24, 25, 27, 28, 54, 55, 56, 29, 57, 30, 58, 30, 59, 60 }, 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, double, single, single, double, single, single, double, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 112275, 10, -4 }, { 71713, 10, -4 }, { 121614, 10, -4 }, { 32742, 10, -4 }, { 66544, 10, -4 }, { 107275, 10, -4 }, { 22984, 10, -4 }, { 39516, 10, -4 }, { 2, 10, 0 }, { 36531, 10, -4 }, { 26773, 10, -4 }, { 40099, 10, -4 }, { 49643, 10, -4 }, { 57, 10, -1 }, { 73901, 10, -4 }, { 83445, 10, -4 }, { 10104, 10, -3 }, { 91135, 10, -4 }, { 103266, 10, -4 }, { 85763, 10, -4 }, { 102937, 10, -4 }, { 9574, 10, -3 }, { 117275, 10, -4 }, { 12351, 10, -3 }, { 121285, 10, -4 }, { 10857, 10, -3 }, { 133415, 10, -4 }, { 12881, 10, -3 }, { 141105, 10, -4 }, { 138787, 10, -4 }, { 30555, 10, -4 }, { 22699, 10, -4 }, { 16836, 10, -4 }, { 45022, 10, -4 }, { 43278, 10, -4 }, { 14494, 10, -4 }, { 16237, 10, -4 }, { 36816, 10, -4 }, { 4268, 10, -3 }, { 42949, 10, -4 }, { 35171, 10, -4 }, { 21552, 10, -4 }, { 2916, 10, -3 }, { 46793, 10, -4 }, { 54571, 10, -4 }, { 5985, 10, -3 }, { 52072, 10, -4 }, { 679, 10, -2 }, { 89826, 10, -4 }, { 81234, 10, -4 }, { 98498, 10, -4 }, { 97902, 10, -4 }, { 97189, 10, -4 }, { 113692, 10, -4 }, { 112062, 10, -4 }, { 103447, 10, -4 }, { 134725, 10, -4 }, { 127361, 10, -4 }, { 147023, 10, -4 }, { 143316, 10, -4 } }, y { { -9505, 10, -4 }, { 13524, 10, -4 }, { 21412, 10, -4 }, { -10586, 10, -4 }, { -3008, 10, -4 }, { 12402, 10, -4 }, { -12773, 10, -4 }, { -17942, 10, -4 }, { -22317, 10, -4 }, { -27486, 10, -4 }, { -29674, 10, -4 }, { -3812, 10, -4 }, { -6797, 10, -4 }, { -23, 10, -4 }, { 3766, 10, -4 }, { 781, 10, -4 }, { 4584, 10, -4 }, { 7807, 10, -4 }, { -5166, 10, -4 }, { -9374, 10, -4 }, { 21412, 10, -4 }, { -12367, 10, -4 }, { 12402, 10, -4 }, { 4584, 10, -4 }, { -5166, 10, -4 }, { 29674, 10, -4 }, { 7807, 10, -4 }, { -12368, 10, -4 }, { 781, 10, -4 }, { -9374, 10, -4 }, { -828, 10, -4 }, { -658, 10, -3 }, { -11978, 10, -4 }, { -20792, 10, -4 }, { -13014, 10, -4 }, { -19468, 10, -4 }, { -27245, 10, -4 }, { -3368, 10, -3 }, { -28281, 10, -4 }, { 1694, 10, -4 }, { -49, 10, -4 }, { -33018, 10, -4 }, { -35396, 10, -4 }, { -12303, 10, -4 }, { -10559, 10, -4 }, { 5483, 10, -4 }, { 3739, 10, -4 }, { -9057, 10, -4 }, { 13867, 10, -4 }, { -13608, 10, -4 }, { 25741, 10, -4 }, { 17792, 10, -4 }, { -18396, 10, -4 }, { 26181, 10, -4 }, { 34797, 10, -4 }, { 33167, 10, -4 }, { 13867, 10, -4 }, { -18396, 10, -4 }, { 2631, 10, -4 }, { -13609, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 19, 20, 24, 24, 25, 27, 28, 29 }, aid2 { 18, 20, 18, 19, 22, 22, 25, 27, 28, 29, 30, 30 } } } } } }, 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 { 595, 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000 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 "5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4 ]benzothiazepine-3-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 "5-ethyl-6-oxo-N-[3-(1-piperidin-1-iumyl)propyl]-3-benzo[b] [1,4]benzothiazepinecarboxamide" }, { 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 "5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo [b][1,4]benzothiazepine-3-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 "5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4 ]benzothiazepine-3-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 "5-ethyl-6-oxidanylidene-N-(3-piperidin-1-ium-1-ylpropyl)be nzo[b][1,4]benzothiazepine-3-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 "5-ethyl-6-keto-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1, 4]benzothiazepine-3-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/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26- 14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8 ,13-16H2,1H3,(H,25,28)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FKCFYPUZVBMDED-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.20587338" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H30N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCCC3)SC4=CC=CC=C4C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCCC3)SC4=CC=CC=C4C1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "424.20587338" } }, count { heavy-atom 30, 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 } } }