PC-Compounds ::= { { id { id cid 20885157 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 21, 12, 22, 7, 8, 11, 9, 10, 12, 17, 22, 43, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 39, 15, 16, 17, 40, 19, 41, 18, 19, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 97345, 10, -4 }, { 56784, 10, -4 }, { 106684, 10, -4 }, { 36901, 10, -4 }, { 51614, 10, -4 }, { 92346, 10, -4 }, { 34714, 10, -4 }, { 46445, 10, -4 }, { 4207, 10, -3 }, { 53802, 10, -4 }, { 29544, 10, -4 }, { 58971, 10, -4 }, { 2, 10, 0 }, { 68516, 10, -4 }, { 76206, 10, -4 }, { 70833, 10, -4 }, { 86111, 10, -4 }, { 88336, 10, -4 }, { 8081, 10, -3 }, { 10858, 10, -3 }, { 106355, 10, -4 }, { 102346, 10, -4 }, { 118485, 10, -4 }, { 113881, 10, -4 }, { 126175, 10, -4 }, { 123858, 10, -4 }, { 3137, 10, -3 }, { 28991, 10, -4 }, { 43595, 10, -4 }, { 51373, 10, -4 }, { 4492, 10, -3 }, { 37142, 10, -4 }, { 57146, 10, -4 }, { 59524, 10, -4 }, { 26694, 10, -4 }, { 34472, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 74896, 10, -4 }, { 66305, 10, -4 }, { 82259, 10, -4 }, { 89656, 10, -4 }, { 119795, 10, -4 }, { 112431, 10, -4 }, { 132093, 10, -4 }, { 128386, 10, -4 } }, y { { -8546, 10, -4 }, { 14482, 10, -4 }, { 2237, 10, -3 }, { -15596, 10, -4 }, { -205, 10, -3 }, { 1336, 10, -3 }, { -5838, 10, -4 }, { -18581, 10, -4 }, { 935, 10, -4 }, { -11807, 10, -4 }, { -2237, 10, -3 }, { 4724, 10, -4 }, { -19385, 10, -4 }, { 1739, 10, -4 }, { 8765, 10, -4 }, { -8416, 10, -4 }, { 5542, 10, -4 }, { -4208, 10, -4 }, { -11409, 10, -4 }, { 5542, 10, -4 }, { -4208, 10, -4 }, { 1336, 10, -3 }, { 8765, 10, -4 }, { -11409, 10, -4 }, { 1739, 10, -4 }, { -8416, 10, -4 }, { -617, 10, -4 }, { -8225, 10, -4 }, { -24087, 10, -4 }, { -22343, 10, -4 }, { 6441, 10, -4 }, { 4698, 10, -4 }, { -17028, 10, -4 }, { -9421, 10, -4 }, { -27876, 10, -4 }, { -26132, 10, -4 }, { -13468, 10, -4 }, { -17535, 10, -4 }, { -25303, 10, -4 }, { 14825, 10, -4 }, { -1265, 10, -3 }, { -17438, 10, -4 }, { 18946, 10, -4 }, { 14825, 10, -4 }, { -17438, 10, -4 }, { 3589, 10, -4 }, { -12651, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 20, 20, 21, 23, 24, 25 }, aid2 { 15, 16, 17, 19, 18, 19, 21, 23, 24, 25, 26, 26 } } } } } }, 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 { 535, 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 4 }, { 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 2 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 080200000000000000'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 "3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothia zepin-6-one" }, { 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 "3-[(4-ethyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]benz othiazepin-6-one" }, { 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 "3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]be nzothiazepin-6-one" }, { 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 "3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothia zepin-6-one" }, { 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 "3-(4-ethylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothi azepin-6-one" }, { 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 "3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothia zepin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H21N3O2S/c1-2-22-9-11-23(12-10-22)20(25)14-7-8 -18-16(13-14)21-19(24)15-5-3-4-6-17(15)26-18/h3-8,13H,2,9-12H2,1H3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PLQSVZYHSIPNHW-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 { 25, 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 "367.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.13544809" } }, 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 } } }