PC-Compounds ::= { { id { id cid 57617808 }, 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 }, element { s, s, o, o, o, 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, 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, 2, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 14, 3, 4, 6, 20, 25, 10, 11, 17, 25, 55, 9, 12, 13, 10, 31, 32, 33, 34, 14, 16, 35, 36, 37, 38, 39, 40, 19, 17, 22, 23, 24, 18, 41, 42, 43, 21, 25, 21, 44, 26, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 28, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 38759, 10, -4 }, { 40984, 10, -4 }, { 31235, 10, -4 }, { 50733, 10, -4 }, { 7318, 10, -3 }, { 38759, 10, -4 }, { 81898, 10, -4 }, { 2901, 10, -3 }, { 24671, 10, -4 }, { 2901, 10, -3 }, { 46577, 10, -4 }, { 2, 10, 0 }, { 26785, 10, -4 }, { 46577, 10, -4 }, { 99218, 10, -4 }, { 55517, 10, -4 }, { 90539, 10, -4 }, { 64577, 10, -4 }, { 55517, 10, -4 }, { 43209, 10, -4 }, { 64577, 10, -4 }, { 107898, 10, -4 }, { 104185, 10, -4 }, { 94252, 10, -4 }, { 73218, 10, -4 }, { 52765, 10, -4 }, { 35879, 10, -4 }, { 5499, 10, -3 }, { 38104, 10, -4 }, { 4766, 10, -3 }, { 19824, 10, -4 }, { 19824, 10, -4 }, { 2901, 10, -3 }, { 22965, 10, -4 }, { 1731, 10, -3 }, { 14414, 10, -4 }, { 2269, 10, -3 }, { 2074, 10, -3 }, { 25405, 10, -4 }, { 32829, 10, -4 }, { 55445, 10, -4 }, { 94506, 10, -4 }, { 86535, 10, -4 }, { 55445, 10, -4 }, { 69935, 10, -4 }, { 104818, 10, -4 }, { 113279, 10, -4 }, { 110977, 10, -4 }, { 109566, 10, -4 }, { 107264, 10, -4 }, { 98803, 10, -4 }, { 8887, 10, -3 }, { 91172, 10, -4 }, { 99633, 10, -4 }, { 81922, 10, -4 }, { 5731, 10, -3 }, { 29954, 10, -4 }, { 60915, 10, -4 }, { 33559, 10, -4 }, { 49039, 10, -4 } }, y { { -26971, 10, -4 }, { 5248, 10, -4 }, { 7473, 10, -4 }, { 3022, 10, -4 }, { 4505, 10, -4 }, { -4502, 10, -4 }, { -10462, 10, -4 }, { -24746, 10, -4 }, { -15736, 10, -4 }, { -6727, 10, -4 }, { -10736, 10, -4 }, { -29085, 10, -4 }, { -34496, 10, -4 }, { -20737, 10, -4 }, { -10395, 10, -4 }, { -539, 10, -3 }, { -5428, 10, -4 }, { -10528, 10, -4 }, { -26083, 10, -4 }, { 14997, 10, -4 }, { -20945, 10, -4 }, { -15361, 10, -4 }, { -1715, 10, -4 }, { -19074, 10, -4 }, { -5495, 10, -4 }, { 17944, 10, -4 }, { 21799, 10, -4 }, { 27694, 10, -4 }, { 31548, 10, -4 }, { 34496, 10, -4 }, { -11871, 10, -4 }, { -19602, 10, -4 }, { -527, 10, -4 }, { -5347, 10, -4 }, { -23499, 10, -4 }, { -31775, 10, -4 }, { -34671, 10, -4 }, { -33116, 10, -4 }, { -4054, 10, -3 }, { -35875, 10, -4 }, { 81, 10, -3 }, { -663, 10, -4 }, { -694, 10, -4 }, { -32283, 10, -4 }, { -24065, 10, -4 }, { -20743, 10, -4 }, { -18441, 10, -4 }, { -998, 10, -3 }, { -4795, 10, -4 }, { 3666, 10, -4 }, { 1364, 10, -4 }, { -15995, 10, -4 }, { -24456, 10, -4 }, { -22154, 10, -4 }, { -16662, 10, -4 }, { 13727, 10, -4 }, { 19971, 10, -4 }, { 29521, 10, -4 }, { 35765, 10, -4 }, { 4054, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 16, 18, 19, 20, 20, 26, 27, 28, 29 }, aid2 { 14, 16, 19, 18, 21, 21, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 703, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30006000000000000000000000000000000000003060 00000580000000014000001E04104000000E08C1D80432C182C0000A880225525070C20010250A 1008889D0864C8082032E09591842108608600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3, 4-dihydro-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3, 4-dihydro-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dime thyl-3,4-dihydro-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(benzenesulfonyl)-N-(2,2-dimethylpropyl)-2,2-dimethyl-3, 4-dihydro-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,2-dimethylpropyl)-2,2-dimethyl-5-(phenylsulfonyl)-3,4 -dihydro-1,5-benzothiazepine-7-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-besyl-2,2-dimethyl-N-neopentyl-3,4-dihydro-1,5-benzothia zepine-7-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O3S2/c1-22(2,3)16-24-21(26)17-11-12-20-19 (15-17)25(14-13-23(4,5)29-20)30(27,28)18-9-7-6-8-10-18/h6-12,15H,13-14,16H2,1- 5H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CXCOYAQHYYBGFC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.16978517" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCN(C2=C(S1)C=CC(=C2)C(=O)NCC(C)(C)C)S(=O)(=O)C3=CC=CC =C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CCN(C2=C(S1)C=CC(=C2)C(=O)NCC(C)(C)C)S(=O)(=O)C3=CC=CC =C3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.16978517" } }, count { heavy-atom 30, 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 } } }