PC-Compounds ::= { { id { id cid 70680548 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 17, 16, 22, 11, 16, 21, 9, 22, 36, 13, 22, 42, 8, 9, 27, 28, 10, 29, 30, 31, 32, 20, 33, 34, 12, 14, 18, 14, 19, 35, 16, 17, 23, 24, 19, 37, 38, 39, 40, 41, 43, 44, 45, 25, 46, 26, 47, 26, 48, 49 }, 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, double, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, 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 }, conformers { { x { { 116434, 10, -4 }, { 125773, 10, -4 }, { 72891, 10, -4 }, { 111434, 10, -4 }, { 61159, 10, -4 }, { 7806, 10, -3 }, { 44258, 10, -4 }, { 36901, 10, -4 }, { 53802, 10, -4 }, { 27357, 10, -4 }, { 105199, 10, -4 }, { 107424, 10, -4 }, { 87604, 10, -4 }, { 95294, 10, -4 }, { 127669, 10, -4 }, { 121434, 10, -4 }, { 125444, 10, -4 }, { 99899, 10, -4 }, { 89922, 10, -4 }, { 2, 10, 0 }, { 107095, 10, -4 }, { 70703, 10, -4 }, { 137574, 10, -4 }, { 132969, 10, -4 }, { 145264, 10, -4 }, { 142946, 10, -4 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 34051, 10, -4 }, { 41829, 10, -4 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 93985, 10, -4 }, { 59802, 10, -4 }, { 101348, 10, -4 }, { 85393, 10, -4 }, { 158, 10, -2 }, { 15439, 10, -4 }, { 242, 10, -2 }, { 76704, 10, -4 }, { 112681, 10, -4 }, { 104405, 10, -4 }, { 101509, 10, -4 }, { 138884, 10, -4 }, { 13152, 10, -3 }, { 151182, 10, -4 }, { 147475, 10, -4 } }, y { { -13023, 10, -4 }, { 17893, 10, -4 }, { -16284, 10, -4 }, { 8883, 10, -4 }, { -3542, 10, -4 }, { 247, 10, -4 }, { -7331, 10, -4 }, { -14104, 10, -4 }, { -10315, 10, -4 }, { -1112, 10, -3 }, { 1065, 10, -4 }, { -8684, 10, -4 }, { -2737, 10, -4 }, { 4288, 10, -4 }, { 1065, 10, -4 }, { 8883, 10, -4 }, { -8684, 10, -4 }, { -15886, 10, -4 }, { -12892, 10, -4 }, { -17893, 10, -4 }, { 17893, 10, -4 }, { -6526, 10, -4 }, { 4288, 10, -4 }, { -15886, 10, -4 }, { -2738, 10, -4 }, { -12893, 10, -4 }, { -1824, 10, -4 }, { -3568, 10, -4 }, { -1961, 10, -3 }, { -17867, 10, -4 }, { -15821, 10, -4 }, { -14078, 10, -4 }, { -5613, 10, -4 }, { -7357, 10, -4 }, { 10349, 10, -4 }, { 2508, 10, -4 }, { -21914, 10, -4 }, { -17127, 10, -4 }, { -13332, 10, -4 }, { -22092, 10, -4 }, { -22454, 10, -4 }, { 6297, 10, -4 }, { 20583, 10, -4 }, { 23479, 10, -4 }, { 15203, 10, -4 }, { 10348, 10, -4 }, { -21914, 10, -4 }, { -887, 10, -4 }, { -17128, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 13, 13, 15, 15, 17, 18, 23, 24, 25 }, aid2 { 12, 14, 18, 14, 19, 17, 23, 24, 19, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 501, 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000000000000003060 00000580000000014000001E04100000000C08C1D80433C183C00008880225525000820000250A 1008889D0864C8882032E0D5D1842108689602E8C9A71888008E00040000040401000008000008 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 "1-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-pent yl-urea" }, { 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 "1-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-3-penty lurea" }, { 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 "1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-penty lurea" }, { 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 "1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-penty lurea" }, { 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 "1-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3- yl)-3-pentyl-urea" }, { 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 "1-amyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl )urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O2S/c1-3-4-7-12-21-20(25)22-14-10-11-18-1 6(13-14)23(2)19(24)15-8-5-6-9-17(15)26-18/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,2 1,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CJPNQAGSBOYNCP-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 { 39, 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 "369.15109816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C" }, { 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 { 867, 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 "369.15109816" } }, count { heavy-atom 26, 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 } } }