PC-Compounds ::= { { id { id cid 4529974 }, 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 }, 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, 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 }, 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, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 26, 16, 24, 7, 8, 12, 32, 15, 16, 51, 20, 23, 24, 9, 13, 33, 10, 14, 34, 11, 35, 36, 11, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 17, 18, 19, 20, 52, 22, 53, 21, 22, 54, 27, 55, 56, 25, 26, 28, 29, 57, 58, 59, 30, 60, 31, 61, 31, 62, 63 }, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 14, below 34, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 108707, 10, -4 }, { 68146, 10, -4 }, { 118046, 10, -4 }, { 36531, 10, -4 }, { 62976, 10, -4 }, { 103708, 10, -4 }, { 39516, 10, -4 }, { 26773, 10, -4 }, { 32742, 10, -4 }, { 2, 10, 0 }, { 22984, 10, -4 }, { 46075, 10, -4 }, { 49273, 10, -4 }, { 23789, 10, -4 }, { 53432, 10, -4 }, { 70333, 10, -4 }, { 79878, 10, -4 }, { 87568, 10, -4 }, { 82195, 10, -4 }, { 97473, 10, -4 }, { 99698, 10, -4 }, { 92172, 10, -4 }, { 99369, 10, -4 }, { 113708, 10, -4 }, { 119942, 10, -4 }, { 117717, 10, -4 }, { 105002, 10, -4 }, { 129847, 10, -4 }, { 125243, 10, -4 }, { 137537, 10, -4 }, { 13522, 10, -3 }, { 38719, 10, -4 }, { 43715, 10, -4 }, { 30973, 10, -4 }, { 37963, 10, -4 }, { 30356, 10, -4 }, { 14494, 10, -4 }, { 16237, 10, -4 }, { 22699, 10, -4 }, { 16836, 10, -4 }, { 43226, 10, -4 }, { 51003, 10, -4 }, { 5063, 10, -3 }, { 55323, 10, -4 }, { 47917, 10, -4 }, { 17872, 10, -4 }, { 21939, 10, -4 }, { 29706, 10, -4 }, { 56282, 10, -4 }, { 48504, 10, -4 }, { 64333, 10, -4 }, { 86258, 10, -4 }, { 77667, 10, -4 }, { 93622, 10, -4 }, { 9493, 10, -3 }, { 94335, 10, -4 }, { 110125, 10, -4 }, { 108495, 10, -4 }, { 99879, 10, -4 }, { 131157, 10, -4 }, { 123793, 10, -4 }, { 143455, 10, -4 }, { 139748, 10, -4 } }, y { { -1657, 10, -3 }, { 6459, 10, -4 }, { 14346, 10, -4 }, { -10877, 10, -4 }, { -10073, 10, -4 }, { 5337, 10, -4 }, { -1333, 10, -4 }, { -13065, 10, -4 }, { 6024, 10, -4 }, { -5708, 10, -4 }, { 3836, 10, -4 }, { -13862, 10, -4 }, { 855, 10, -4 }, { -22609, 10, -4 }, { -7088, 10, -4 }, { -3299, 10, -4 }, { -6284, 10, -4 }, { 742, 10, -4 }, { -16439, 10, -4 }, { -2481, 10, -4 }, { -12231, 10, -4 }, { -19432, 10, -4 }, { 14347, 10, -4 }, { 5337, 10, -4 }, { -2482, 10, -4 }, { -12231, 10, -4 }, { 22609, 10, -4 }, { 742, 10, -4 }, { -19433, 10, -4 }, { -6284, 10, -4 }, { -16439, 10, -4 }, { -20635, 10, -4 }, { -5894, 10, -4 }, { -17626, 10, -4 }, { 9368, 10, -4 }, { 11746, 10, -4 }, { -2858, 10, -4 }, { -10636, 10, -4 }, { 1003, 10, -3 }, { 4631, 10, -4 }, { -19368, 10, -4 }, { -17624, 10, -4 }, { -5195, 10, -4 }, { 2211, 10, -4 }, { 6905, 10, -4 }, { -20759, 10, -4 }, { -28526, 10, -4 }, { -24459, 10, -4 }, { -1582, 10, -4 }, { -3326, 10, -4 }, { -16122, 10, -4 }, { 6802, 10, -4 }, { -20673, 10, -4 }, { -25461, 10, -4 }, { 18676, 10, -4 }, { 10727, 10, -4 }, { 19116, 10, -4 }, { 27732, 10, -4 }, { 26102, 10, -4 }, { 6802, 10, -4 }, { -25461, 10, -4 }, { -4434, 10, -4 }, { -20674, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 17, 17, 18, 19, 20, 21, 25, 25, 26, 28, 29, 30 }, aid2 { 13, 14, 18, 19, 20, 22, 21, 22, 26, 28, 29, 30, 31, 31 } } } } } }, 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 { 634, 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 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 '00000371F07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A 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 "N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-ox o-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 "N-[2-(2,6-dimethyl-1-piperidin-1-iumyl)ethyl]-5-ethyl-6-ox o-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 "N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-eth yl-6-oxobenzo[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 "N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-ox obenzo[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 "N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-ox idanylidene-benzo[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 "N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-ke to-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/C25H31N3O2S/c1-4-27-21-16-19(24(29)26-14-15-28-17 (2)8-7-9-18(28)3)12-13-23(21)31-22-11-6-5-10-20(22)25(27)30/h5-6,10-13,16-18H, 4,7-9,14-15H2,1-3H3,(H,26,29)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DBPBZDHOTGPABU-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 { 45, 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 "438.22152345" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.6" }, { 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)NCC[NH+]3C(CCCC3C)C)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)NCC[NH+]3C(CCCC3C)C)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 "438.22152345" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }