PC-Compounds ::= { { id { id cid 4053617 }, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 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, 8, 9, 12, 32, 15, 16, 51, 18, 23, 24, 10, 11, 13, 33, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 46, 15, 47, 48, 49, 50, 17, 19, 20, 19, 21, 52, 22, 53, 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, double, single, double, single, 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, 61, 62, 63 }, conformers { { x { { 112275, 10, -4 }, { 71713, 10, -4 }, { 121614, 10, -4 }, { 32742, 10, -4 }, { 66544, 10, -4 }, { 107275, 10, -4 }, { 26773, 10, -4 }, { 22984, 10, -4 }, { 39516, 10, -4 }, { 2, 10, 0 }, { 36531, 10, -4 }, { 40099, 10, -4 }, { 23789, 10, -4 }, { 49643, 10, -4 }, { 57, 10, -1 }, { 73901, 10, -4 }, { 83445, 10, -4 }, { 10104, 10, -3 }, { 91135, 10, -4 }, { 85763, 10, -4 }, { 103266, 10, -4 }, { 9574, 10, -3 }, { 102937, 10, -4 }, { 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 }, { 30973, 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 }, { 17872, 10, -4 }, { 21939, 10, -4 }, { 29706, 10, -4 }, { 46793, 10, -4 }, { 54571, 10, -4 }, { 5985, 10, -3 }, { 52072, 10, -4 }, { 679, 10, -2 }, { 89826, 10, -4 }, { 81234, 10, -4 }, { 97189, 10, -4 }, { 98498, 10, -4 }, { 97902, 10, -4 }, { 113692, 10, -4 }, { 112062, 10, -4 }, { 103447, 10, -4 }, { 134725, 10, -4 }, { 127361, 10, -4 }, { 147023, 10, -4 }, { 143316, 10, -4 } }, y { { -4732, 10, -4 }, { 18296, 10, -4 }, { 26184, 10, -4 }, { -5813, 10, -4 }, { 1765, 10, -4 }, { 17174, 10, -4 }, { -24902, 10, -4 }, { -8001, 10, -4 }, { -1317, 10, -3 }, { -17545, 10, -4 }, { -22714, 10, -4 }, { 96, 10, -3 }, { -34446, 10, -4 }, { -2024, 10, -4 }, { 4749, 10, -4 }, { 8538, 10, -4 }, { 5553, 10, -4 }, { 9356, 10, -4 }, { 12579, 10, -4 }, { -4602, 10, -4 }, { -393, 10, -4 }, { -7595, 10, -4 }, { 26184, 10, -4 }, { 17174, 10, -4 }, { 9356, 10, -4 }, { -394, 10, -4 }, { 34446, 10, -4 }, { 12579, 10, -4 }, { -7595, 10, -4 }, { 5553, 10, -4 }, { -4602, 10, -4 }, { 3944, 10, -4 }, { -29463, 10, -4 }, { -1807, 10, -4 }, { -7206, 10, -4 }, { -1602, 10, -3 }, { -8242, 10, -4 }, { -14695, 10, -4 }, { -22473, 10, -4 }, { -28908, 10, -4 }, { -23509, 10, -4 }, { 6466, 10, -4 }, { 4723, 10, -4 }, { -32596, 10, -4 }, { -40364, 10, -4 }, { -36296, 10, -4 }, { -7531, 10, -4 }, { -5787, 10, -4 }, { 10255, 10, -4 }, { 8512, 10, -4 }, { -4285, 10, -4 }, { 18639, 10, -4 }, { -8836, 10, -4 }, { -13623, 10, -4 }, { 30513, 10, -4 }, { 22565, 10, -4 }, { 30954, 10, -4 }, { 39569, 10, -4 }, { 37939, 10, -4 }, { 18639, 10, -4 }, { -13624, 10, -4 }, { 7403, 10, -4 }, { -8837, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 20, 21, 25, 25, 26, 28, 29, 30 }, aid2 { 19, 20, 19, 21, 22, 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 { 622, 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 '00000371F07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000D08C1D80432C183C00008880225525000820000250A 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-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxo-b enzo[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-N-[3-(4-methyl-1-piperidin-1-iumyl)propyl]-6-oxo-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-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]- 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 "5-ethyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxobe nzo[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-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxida nylidene-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 "5-ethyl-6-keto-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]b enzo[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/c1-3-28-21-17-19(24(29)26-13-6-14-27- 15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3 ,6,11-16H2,1-2H3,(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 "DCZRFLQTUISHKB-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 { 44, 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)NCCC[NH+]3CCC(CC3)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)NCCC[NH+]3CCC(CC3)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 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 } } }