PC-Compounds ::= { { id { id cid 70680546 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 19, 20, 20, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 19, 18, 21, 12, 18, 23, 10, 21, 38, 15, 21, 45, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 14, 36, 37, 13, 16, 20, 39, 40, 41, 16, 22, 42, 18, 19, 24, 25, 22, 43, 44, 46, 47, 48, 26, 49, 27, 50, 27, 51, 52 }, 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, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, 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, 50, 51, 52 }, conformers { { x { { 125978, 10, -4 }, { 135317, 10, -4 }, { 82435, 10, -4 }, { 120978, 10, -4 }, { 70703, 10, -4 }, { 87604, 10, -4 }, { 46445, 10, -4 }, { 53802, 10, -4 }, { 36901, 10, -4 }, { 63346, 10, -4 }, { 29544, 10, -4 }, { 114743, 10, -4 }, { 116969, 10, -4 }, { 2, 10, 0 }, { 97148, 10, -4 }, { 104838, 10, -4 }, { 137213, 10, -4 }, { 130978, 10, -4 }, { 134988, 10, -4 }, { 109443, 10, -4 }, { 80247, 10, -4 }, { 99466, 10, -4 }, { 11664, 10, -3 }, { 147118, 10, -4 }, { 142513, 10, -4 }, { 154808, 10, -4 }, { 15249, 10, -3 }, { 43595, 10, -4 }, { 51373, 10, -4 }, { 56652, 10, -4 }, { 48874, 10, -4 }, { 39751, 10, -4 }, { 31973, 10, -4 }, { 60496, 10, -4 }, { 68274, 10, -4 }, { 26694, 10, -4 }, { 34472, 10, -4 }, { 69347, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 103529, 10, -4 }, { 110892, 10, -4 }, { 94937, 10, -4 }, { 86248, 10, -4 }, { 122226, 10, -4 }, { 11395, 10, -3 }, { 111054, 10, -4 }, { 148428, 10, -4 }, { 141064, 10, -4 }, { 160726, 10, -4 }, { 157019, 10, -4 } }, y { { -13023, 10, -4 }, { 17893, 10, -4 }, { -16284, 10, -4 }, { 8883, 10, -4 }, { -3542, 10, -4 }, { 247, 10, -4 }, { -14104, 10, -4 }, { -7331, 10, -4 }, { -1112, 10, -3 }, { -10315, 10, -4 }, { -17893, 10, -4 }, { 1065, 10, -4 }, { -8684, 10, -4 }, { -14909, 10, -4 }, { -2737, 10, -4 }, { 4288, 10, -4 }, { 1065, 10, -4 }, { 8883, 10, -4 }, { -8684, 10, -4 }, { -15886, 10, -4 }, { -6526, 10, -4 }, { -12892, 10, -4 }, { 17893, 10, -4 }, { 4288, 10, -4 }, { -15886, 10, -4 }, { -2738, 10, -4 }, { -12893, 10, -4 }, { -1961, 10, -3 }, { -17867, 10, -4 }, { -1824, 10, -4 }, { -3568, 10, -4 }, { -5613, 10, -4 }, { -7357, 10, -4 }, { -15821, 10, -4 }, { -14078, 10, -4 }, { -23399, 10, -4 }, { -21656, 10, -4 }, { 2508, 10, -4 }, { -8991, 10, -4 }, { -13058, 10, -4 }, { -20826, 10, -4 }, { 10349, 10, -4 }, { -21914, 10, -4 }, { -17127, 10, -4 }, { 6297, 10, -4 }, { 20583, 10, -4 }, { 23479, 10, -4 }, { 15203, 10, -4 }, { 10348, 10, -4 }, { -21914, 10, -4 }, { -887, 10, -4 }, { -17127, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 15, 15, 17, 17, 19, 20, 24, 25, 26 }, aid2 { 13, 16, 20, 16, 22, 19, 24, 25, 22, 26, 27, 27 } } } } } }, 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 { 516, 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 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 '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-hexyl-3-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-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-hexyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl) urea" }, { 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-hexyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl) urea" }, { 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-hexyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl) urea" }, { 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-hexyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothia zepin-3-yl)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-hexyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-y l)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/C21H25N3O2S/c1-3-4-5-8-13-22-21(26)23-15-11-12-19 -17(14-15)24(2)20(25)16-9-6-7-10-18(16)27-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H 2,22,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FSYVBLYERADODM-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 "383.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCNC(=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 "CCCCCCNC(=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 "383.16674822" } }, count { heavy-atom 27, 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 } } }