PC-Compounds ::= { { id { id cid 53206954 }, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 3, 4, 18, 22, 19, 25, 9, 11, 14, 16, 19, 55, 17, 23, 25, 10, 15, 39, 12, 40, 41, 13, 42, 43, 13, 44, 45, 46, 47, 16, 48, 49, 50, 51, 52, 53, 54, 18, 21, 26, 20, 21, 27, 56, 24, 29, 28, 57, 58, 25, 30, 27, 59, 60, 33, 34, 31, 61, 32, 62, 32, 63, 64, 35, 65, 36, 66, 37, 38, 37, 67, 68, 69, 70, 71 }, order { double, double, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 15, below 39, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 111265, 10, -4 }, { 70703, 10, -4 }, { 106926, 10, -4 }, { 115604, 10, -4 }, { 120604, 10, -4 }, { 39088, 10, -4 }, { 65534, 10, -4 }, { 106265, 10, -4 }, { 36901, 10, -4 }, { 27357, 10, -4 }, { 31732, 10, -4 }, { 2, 10, 0 }, { 22188, 10, -4 }, { 48633, 10, -4 }, { 44258, 10, -4 }, { 5599, 10, -3 }, { 10003, 10, -3 }, { 102255, 10, -4 }, { 72891, 10, -4 }, { 82435, 10, -4 }, { 90125, 10, -4 }, { 120274, 10, -4 }, { 101926, 10, -4 }, { 1225, 10, -2 }, { 116265, 10, -4 }, { 9473, 10, -3 }, { 84753, 10, -4 }, { 107559, 10, -4 }, { 1278, 10, -2 }, { 132405, 10, -4 }, { 137777, 10, -4 }, { 140095, 10, -4 }, { 117531, 10, -4 }, { 103221, 10, -4 }, { 123165, 10, -4 }, { 108854, 10, -4 }, { 118826, 10, -4 }, { 133137, 10, -4 }, { 42819, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 48457, 10, -4 }, { 48819, 10, -4 }, { 40058, 10, -4 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 6689, 10, -3 }, { 88815, 10, -4 }, { 97488, 10, -4 }, { 96892, 10, -4 }, { 96179, 10, -4 }, { 80224, 10, -4 }, { 12635, 10, -3 }, { 133715, 10, -4 }, { 142306, 10, -4 }, { 146012, 10, -4 }, { 120221, 10, -4 }, { 97038, 10, -4 }, { 106164, 10, -4 }, { 122319, 10, -4 }, { 132673, 10, -4 }, { 139319, 10, -4 }, { 1336, 10, -2 } }, y { { -2372, 10, -3 }, { -692, 10, -4 }, { -3273, 10, -3 }, { -3273, 10, -3 }, { 7196, 10, -4 }, { -18028, 10, -4 }, { -17224, 10, -4 }, { -1814, 10, -4 }, { -827, 10, -3 }, { -5286, 10, -4 }, { -24801, 10, -4 }, { -12059, 10, -4 }, { -21817, 10, -4 }, { -21012, 10, -4 }, { -1497, 10, -4 }, { -14239, 10, -4 }, { -9632, 10, -4 }, { -19382, 10, -4 }, { -1045, 10, -3 }, { -13435, 10, -4 }, { -6409, 10, -4 }, { -19382, 10, -4 }, { 7196, 10, -4 }, { -9632, 10, -4 }, { -1814, 10, -4 }, { -26583, 10, -4 }, { -2359, 10, -3 }, { 15458, 10, -4 }, { -26584, 10, -4 }, { -6409, 10, -4 }, { -2359, 10, -3 }, { -13435, 10, -4 }, { 14711, 10, -4 }, { 24468, 10, -4 }, { 22973, 10, -4 }, { 3273, 10, -3 }, { 31983, 10, -4 }, { 22226, 10, -4 }, { -1012, 10, -3 }, { 22, 10, -3 }, { -1523, 10, -4 }, { -30308, 10, -4 }, { -28564, 10, -4 }, { -6838, 10, -4 }, { -14445, 10, -4 }, { -22102, 10, -4 }, { -27966, 10, -4 }, { -26519, 10, -4 }, { -24775, 10, -4 }, { -6058, 10, -4 }, { 2703, 10, -4 }, { 3064, 10, -4 }, { -8733, 10, -4 }, { -10476, 10, -4 }, { -23273, 10, -4 }, { -349, 10, -4 }, { 11525, 10, -4 }, { 3577, 10, -4 }, { -32612, 10, -4 }, { -27824, 10, -4 }, { -32612, 10, -4 }, { -349, 10, -4 }, { -27825, 10, -4 }, { -11585, 10, -4 }, { 9125, 10, -4 }, { 24931, 10, -4 }, { 38316, 10, -4 }, { 37105, 10, -4 }, { 16043, 10, -4 }, { 21762, 10, -4 }, { 28408, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 17, 17, 18, 20, 20, 22, 22, 24, 26, 28, 28, 29, 30, 31, 33, 34, 35, 36 }, aid2 { 15, 18, 21, 26, 21, 27, 24, 29, 30, 27, 33, 34, 31, 32, 32, 35, 36, 37, 37 } } } } } }, charge 0, 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 { 95, 10, 1 } }, { 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 1 }, { 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 '00000371F07B38004000000000000000000000000000000000003C60 C1000580000000015000001E04100000000C28C1D80432C183C0000A880225525070C20000250A 1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000 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-methyl-1-piperidyl)ethyl]-5-(m-tolylmethyl)-6,11,1 1-trioxo-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-[(3-methylphenyl)methyl]-N-[2-(2-methyl-1-piperidinyl)et hyl]-6,11,11-trioxo-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-[(3-methylphenyl)methyl]-N-[2-(2-methylpiperidin- 1-yl)ethyl]-6,11,11-trioxobenzo[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-[(3-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)et hyl]-6,11,11-trioxobenzo[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-[(3-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)et hyl]-6,11,11-tris(oxidanylidene)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 "6,11,11-triketo-5-(3-methylbenzyl)-N-[2-(2-methylpiperidin o)ethyl]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/C30H33N3O4S/c1-21-8-7-10-23(18-21)20-33-26-19-24( 29(34)31-15-17-32-16-6-5-9-22(32)2)13-14-28(26)38(36,37)27-12-4-3-11-25(27)30( 33)35/h3-4,7-8,10-14,18-19,22H,5-6,9,15-17,20H2,1-2H3,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WTCCISVNQFBUIV-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 { 43, 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 "531.21917772" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H33N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCN1CCNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3 CC5=CC=CC(=C5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCN1CCNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3 CC5=CC=CC(=C5)C" }, { 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 { 952, 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 "531.21917772" } }, count { heavy-atom 38, 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 } } }