PC-Compounds ::= { { id { id cid 22511579 }, 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 }, 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, 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, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 17, 16, 21, 8, 16, 20, 10, 21, 40, 13, 21, 44, 9, 10, 31, 32, 11, 12, 15, 33, 34, 35, 36, 18, 13, 37, 19, 16, 17, 22, 24, 25, 23, 19, 38, 39, 41, 42, 43, 26, 45, 27, 46, 28, 47, 29, 48, 27, 49, 50, 30, 51, 30, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 128166, 10, -4 }, { 137505, 10, -4 }, { 84622, 10, -4 }, { 123166, 10, -4 }, { 72891, 10, -4 }, { 89792, 10, -4 }, { 5599, 10, -3 }, { 116931, 10, -4 }, { 48633, 10, -4 }, { 65534, 10, -4 }, { 119156, 10, -4 }, { 107026, 10, -4 }, { 99336, 10, -4 }, { 139401, 10, -4 }, { 39088, 10, -4 }, { 133166, 10, -4 }, { 137175, 10, -4 }, { 11163, 10, -3 }, { 101654, 10, -4 }, { 118827, 10, -4 }, { 82435, 10, -4 }, { 149306, 10, -4 }, { 144701, 10, -4 }, { 36901, 10, -4 }, { 31732, 10, -4 }, { 156996, 10, -4 }, { 154678, 10, -4 }, { 27357, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 62684, 10, -4 }, { 70462, 10, -4 }, { 105716, 10, -4 }, { 11308, 10, -3 }, { 97125, 10, -4 }, { 71534, 10, -4 }, { 124413, 10, -4 }, { 116137, 10, -4 }, { 113241, 10, -4 }, { 88435, 10, -4 }, { 150616, 10, -4 }, { 143252, 10, -4 }, { 41462, 10, -4 }, { 33088, 10, -4 }, { 162913, 10, -4 }, { 159207, 10, -4 }, { 26, 10, -1 }, { 17626, 10, -4 }, { 14083, 10, -4 } }, y { { -13023, 10, -4 }, { 17893, 10, -4 }, { -16284, 10, -4 }, { 8883, 10, -4 }, { -3542, 10, -4 }, { 247, 10, -4 }, { -7331, 10, -4 }, { 1065, 10, -4 }, { -14104, 10, -4 }, { -10315, 10, -4 }, { -8684, 10, -4 }, { 4288, 10, -4 }, { -2737, 10, -4 }, { 1065, 10, -4 }, { -1112, 10, -3 }, { 8883, 10, -4 }, { -8684, 10, -4 }, { -15886, 10, -4 }, { -12892, 10, -4 }, { 17893, 10, -4 }, { -6526, 10, -4 }, { 4288, 10, -4 }, { -15886, 10, -4 }, { -1362, 10, -4 }, { -17893, 10, -4 }, { -2738, 10, -4 }, { -12893, 10, -4 }, { 1623, 10, -4 }, { -14909, 10, -4 }, { -5151, 10, -4 }, { -1824, 10, -4 }, { -3568, 10, -4 }, { -1961, 10, -3 }, { -17867, 10, -4 }, { -15821, 10, -4 }, { -14078, 10, -4 }, { 10349, 10, -4 }, { -21914, 10, -4 }, { -17127, 10, -4 }, { 2508, 10, -4 }, { 20583, 10, -4 }, { 23479, 10, -4 }, { 15203, 10, -4 }, { 6297, 10, -4 }, { 10348, 10, -4 }, { -21914, 10, -4 }, { 2838, 10, -4 }, { -23943, 10, -4 }, { -887, 10, -4 }, { -17128, 10, -4 }, { 7672, 10, -4 }, { -19108, 10, -4 }, { -33, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 13, 14, 14, 15, 15, 17, 18, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 11, 12, 18, 13, 19, 17, 22, 24, 25, 23, 19, 26, 27, 28, 29, 27, 30, 30 } } } } } }, 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 { 595, 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 C0000580000000015000001E04100000000C08C1D80433C183C00008880225525000820000250A 1008889D0864C8882032E0D5D1842108689602E8C9A71888808E00040000040401000008000008 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-(3-p henylpropyl)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-(3-ph enylpropyl)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-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(3-ph enylpropyl)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-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(3-ph enylpropyl)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-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3- yl)-3-(3-phenylpropyl)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-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)-3-(3- phenylpropyl)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/C24H23N3O2S/c1-27-20-16-18(26-24(29)25-15-7-10-17 -8-3-2-4-9-17)13-14-22(20)30-21-12-6-5-11-19(21)23(27)28/h2-6,8-9,11-14,16H,7, 10,15H2,1H3,(H2,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GFOTUGGSZDQMFS-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 "417.15109816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)NC(=O)NCCCC3=CC=CC=C3)SC4=CC=CC=C4C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=CC(=C2)NC(=O)NCCCC3=CC=CC=C3)SC4=CC=CC=C4C1=O" }, { 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 "417.15109816" } }, 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 } } }