PC-Compounds ::= { { id { id cid 56673916 }, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, element { s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 5, 5, 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, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 4, 21, 29, 18, 25, 8, 14, 15, 17, 18, 61, 20, 23, 25, 9, 10, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 13, 48, 49, 50, 51, 16, 52, 53, 54, 55, 56, 17, 57, 58, 59, 60, 19, 22, 24, 21, 22, 27, 64, 26, 62, 63, 27, 65, 28, 30, 31, 66, 29, 32, 33, 34, 37, 36, 67, 38, 68, 39, 69, 35, 70, 36, 40, 71, 72, 73, 74, 39, 75, 76, 77, 78, 79 }, order { 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 4, top 21, bottom 29, below -1, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 128166, 10, -4 }, { 87604, 10, -4 }, { 137505, 10, -4 }, { 128166, 10, -4 }, { 48633, 10, -4 }, { 82435, 10, -4 }, { 123166, 10, -4 }, { 39088, 10, -4 }, { 36901, 10, -4 }, { 31732, 10, -4 }, { 27357, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 5599, 10, -3 }, { 5082, 10, -3 }, { 65534, 10, -4 }, { 72891, 10, -4 }, { 89792, 10, -4 }, { 99336, 10, -4 }, { 116931, 10, -4 }, { 119156, 10, -4 }, { 107026, 10, -4 }, { 118827, 10, -4 }, { 101654, 10, -4 }, { 133166, 10, -4 }, { 12446, 10, -3 }, { 11163, 10, -3 }, { 139401, 10, -4 }, { 137175, 10, -4 }, { 120122, 10, -4 }, { 134432, 10, -4 }, { 149306, 10, -4 }, { 144701, 10, -4 }, { 125755, 10, -4 }, { 135727, 10, -4 }, { 140066, 10, -4 }, { 11015, 10, -3 }, { 156996, 10, -4 }, { 154678, 10, -4 }, { 14136, 10, -3 }, { 40445, 10, -4 }, { 43094, 10, -4 }, { 37696, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 4477, 10, -3 }, { 52177, 10, -4 }, { 5687, 10, -3 }, { 62684, 10, -4 }, { 70462, 10, -4 }, { 7574, 10, -3 }, { 67963, 10, -4 }, { 83791, 10, -4 }, { 114389, 10, -4 }, { 113793, 10, -4 }, { 105716, 10, -4 }, { 97125, 10, -4 }, { 11308, 10, -3 }, { 137122, 10, -4 }, { 150616, 10, -4 }, { 143252, 10, -4 }, { 123065, 10, -4 }, { 146248, 10, -4 }, { 110613, 10, -4 }, { 103967, 10, -4 }, { 109686, 10, -4 }, { 162913, 10, -4 }, { 159207, 10, -4 }, { 146483, 10, -4 }, { 144853, 10, -4 }, { 136238, 10, -4 } }, y { { -26563, 10, -4 }, { -3535, 10, -4 }, { 4353, 10, -4 }, { -36563, 10, -4 }, { -27644, 10, -4 }, { -20066, 10, -4 }, { -4657, 10, -4 }, { -2466, 10, -3 }, { -14902, 10, -4 }, { -31433, 10, -4 }, { -11918, 10, -4 }, { -28449, 10, -4 }, { -18691, 10, -4 }, { -20871, 10, -4 }, { -37402, 10, -4 }, { -23855, 10, -4 }, { -17082, 10, -4 }, { -13293, 10, -4 }, { -16278, 10, -4 }, { -12475, 10, -4 }, { -22224, 10, -4 }, { -9252, 10, -4 }, { 4353, 10, -4 }, { -26433, 10, -4 }, { -4657, 10, -4 }, { 12615, 10, -4 }, { -29426, 10, -4 }, { -12475, 10, -4 }, { -22225, 10, -4 }, { 21625, 10, -4 }, { 11868, 10, -4 }, { -9252, 10, -4 }, { -29426, 10, -4 }, { 29887, 10, -4 }, { 2914, 10, -3 }, { 2013, 10, -3 }, { 22372, 10, -4 }, { -16278, 10, -4 }, { -26433, 10, -4 }, { 37402, 10, -4 }, { -3071, 10, -3 }, { -14617, 10, -4 }, { -8753, 10, -4 }, { -3694, 10, -3 }, { -35196, 10, -4 }, { -6411, 10, -4 }, { -8155, 10, -4 }, { -28734, 10, -4 }, { -34598, 10, -4 }, { -1347, 10, -3 }, { -21077, 10, -4 }, { -15365, 10, -4 }, { -17108, 10, -4 }, { -38758, 10, -4 }, { -43452, 10, -4 }, { -36046, 10, -4 }, { -29362, 10, -4 }, { -27618, 10, -4 }, { -11576, 10, -4 }, { -13319, 10, -4 }, { -26116, 10, -4 }, { 8682, 10, -4 }, { 734, 10, -4 }, { -3192, 10, -4 }, { -30667, 10, -4 }, { -35454, 10, -4 }, { 6282, 10, -4 }, { -3192, 10, -4 }, { -35455, 10, -4 }, { 35473, 10, -4 }, { 19667, 10, -4 }, { 28555, 10, -4 }, { 22836, 10, -4 }, { 1619, 10, -3 }, { -14428, 10, -4 }, { -30668, 10, -4 }, { 3391, 10, -3 }, { 42525, 10, -4 }, { 40895, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 19, 19, 20, 20, 21, 24, 26, 26, 28, 28, 29, 30, 31, 32, 33, 34, 35, 38 }, aid2 { 29, 22, 24, 21, 22, 27, 27, 30, 31, 29, 32, 33, 34, 36, 38, 39, 35, 36, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 892, 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 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 8 }, { 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 '00000371F07F30004000000000000000000000000000000000003060 C1800580000000015000001E04100000000C28C1D80432C183C0000A880225525040C20000250A 1008889D0864C8082032E0D591842108609600E8C9871C88C08ED000024000140100A000048000 280200000000000000'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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphen yl)methyl]-6,11-dioxo-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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphen yl)methyl]-6,11-dioxo-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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimet hylphenyl)methyl]-6,11-dioxobenzo[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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphen yl)methyl]-6,11-dioxobenzo[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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphen yl)methyl]-6,11-bis(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 "N-[3-[cyclohexyl(methyl)amino]propyl]-5-(2,4-dimethylbenzy l)-6,11-diketo-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/C33H39N3O3S/c1-23-14-15-26(24(2)20-23)22-36-29-21 -25(32(37)34-18-9-19-35(3)27-10-5-4-6-11-27)16-17-31(29)40(39)30-13-8-7-12-28( 30)33(36)38/h7-8,12-17,20-21,27H,4-6,9-11,18-19,22H2,1-3H3,(H,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZJRYVYSMLLTUKI-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 { 55, 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 "557.27121329" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H39N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "557.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C4CCCCC4)S(=O )C5=CC=CC=C5C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C4CCCCC4)S(=O )C5=CC=CC=C5C2=O)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 { 889, 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 "557.27121329" } }, count { heavy-atom 40, 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 } } }