PC-Compounds ::= { { id { id cid 56663535 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 3, 12, 21, 15, 25, 8, 10, 15, 9, 18, 19, 13, 25, 52, 12, 16, 11, 38, 39, 14, 40, 41, 13, 42, 43, 22, 44, 45, 23, 26, 17, 20, 46, 21, 27, 28, 47, 48, 29, 49, 50, 24, 25, 30, 24, 51, 31, 34, 53, 33, 54, 35, 55, 56, 57, 58, 59, 60, 61, 36, 62, 32, 63, 33, 37, 64, 65, 66, 67, 36, 68, 69, 70, 71, 72 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 12, bottom 21, 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 }, conformers { { x { { 116434, 10, -4 }, { 125773, 10, -4 }, { 116434, 10, -4 }, { 75872, 10, -4 }, { 111434, 10, -4 }, { 36901, 10, -4 }, { 70703, 10, -4 }, { 105199, 10, -4 }, { 44258, 10, -4 }, { 107095, 10, -4 }, { 53802, 10, -4 }, { 107424, 10, -4 }, { 61159, 10, -4 }, { 112729, 10, -4 }, { 121434, 10, -4 }, { 95294, 10, -4 }, { 127669, 10, -4 }, { 27357, 10, -4 }, { 39088, 10, -4 }, { 87604, 10, -4 }, { 125444, 10, -4 }, { 99899, 10, -4 }, { 10839, 10, -3 }, { 89922, 10, -4 }, { 7806, 10, -3 }, { 122701, 10, -4 }, { 137574, 10, -4 }, { 2, 10, 0 }, { 31732, 10, -4 }, { 132969, 10, -4 }, { 114023, 10, -4 }, { 123995, 10, -4 }, { 128334, 10, -4 }, { 98418, 10, -4 }, { 145264, 10, -4 }, { 142946, 10, -4 }, { 129628, 10, -4 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 102657, 10, -4 }, { 102061, 10, -4 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 64008, 10, -4 }, { 56231, 10, -4 }, { 93985, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 42432, 10, -4 }, { 44811, 10, -4 }, { 101348, 10, -4 }, { 72059, 10, -4 }, { 85393, 10, -4 }, { 125391, 10, -4 }, { 138884, 10, -4 }, { 158, 10, -2 }, { 15439, 10, -4 }, { 242, 10, -2 }, { 27532, 10, -4 }, { 27171, 10, -4 }, { 35931, 10, -4 }, { 13152, 10, -3 }, { 111333, 10, -4 }, { 134517, 10, -4 }, { 98881, 10, -4 }, { 92235, 10, -4 }, { 97954, 10, -4 }, { 151182, 10, -4 }, { 147475, 10, -4 }, { 134751, 10, -4 }, { 133121, 10, -4 }, { 124506, 10, -4 } }, y { { -23177, 10, -4 }, { 7739, 10, -4 }, { -33177, 10, -4 }, { -149, 10, -4 }, { -127, 10, -3 }, { -24258, 10, -4 }, { -1668, 10, -3 }, { -9089, 10, -4 }, { -17484, 10, -4 }, { 7739, 10, -4 }, { -20469, 10, -4 }, { -18838, 10, -4 }, { -13695, 10, -4 }, { 16002, 10, -4 }, { -127, 10, -3 }, { -5865, 10, -4 }, { -9089, 10, -4 }, { -21273, 10, -4 }, { -34016, 10, -4 }, { -12891, 10, -4 }, { -18838, 10, -4 }, { -2604, 10, -3 }, { 25012, 10, -4 }, { -23046, 10, -4 }, { -9906, 10, -4 }, { 15254, 10, -4 }, { -5865, 10, -4 }, { -28047, 10, -4 }, { -40789, 10, -4 }, { -2604, 10, -3 }, { 33274, 10, -4 }, { 32526, 10, -4 }, { 23517, 10, -4 }, { 25759, 10, -4 }, { -12891, 10, -4 }, { -23046, 10, -4 }, { 40789, 10, -4 }, { -11978, 10, -4 }, { -13722, 10, -4 }, { 12069, 10, -4 }, { 412, 10, -3 }, { -25975, 10, -4 }, { -24231, 10, -4 }, { -8189, 10, -4 }, { -9933, 10, -4 }, { 195, 10, -4 }, { -15767, 10, -4 }, { -17511, 10, -4 }, { -39237, 10, -4 }, { -31629, 10, -4 }, { -32068, 10, -4 }, { -2273, 10, -3 }, { -27281, 10, -4 }, { 9668, 10, -4 }, { 195, 10, -4 }, { -23485, 10, -4 }, { -32246, 10, -4 }, { -32608, 10, -4 }, { -36228, 10, -4 }, { -44988, 10, -4 }, { -4535, 10, -3 }, { -32068, 10, -4 }, { 3886, 10, -3 }, { 23053, 10, -4 }, { 31942, 10, -4 }, { 26222, 10, -4 }, { 19576, 10, -4 }, { -11041, 10, -4 }, { -27281, 10, -4 }, { 37296, 10, -4 }, { 45912, 10, -4 }, { 44281, 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, 8, 8, 12, 14, 14, 16, 17, 17, 20, 21, 22, 23, 26, 27, 30, 31, 32, 35 }, aid2 { 21, 12, 16, 22, 23, 26, 20, 21, 27, 24, 30, 24, 31, 33, 35, 36, 32, 33, 36 } } } } } }, 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 { 803, 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 9 }, { 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 '00000371F07B30004000000000000000000000000000000000003060 C0000580000000015000001E04100000000C08C1D80432C183C0000A880225525040C20000250A 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-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)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-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)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-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)m ethyl]-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-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)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-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)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-(diethylamino)propyl]-5-(2,4-dimethylbenzyl)-6,11-dik eto-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/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15 -28-26(19-23)33(20-24-13-12-21(3)18-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/ h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(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 "FZXIWDFNEZVGIF-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 { 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 "517.23991316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H35N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=C (C=C(C=C4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=C (C=C(C=C4)C)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 "517.23991316" } }, count { heavy-atom 37, 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 } } }