PC-Compounds ::= { { id { id cid 23848897 }, 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 }, 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, 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, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 20, 11, 21, 7, 8, 11, 9, 10, 12, 15, 21, 40, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 34, 35, 36, 14, 16, 15, 37, 17, 18, 38, 18, 39, 20, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, 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, double, single, single, single, double, double, single, 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 }, conformers { { x { { 87801, 10, -4 }, { 47239, 10, -4 }, { 9714, 10, -3 }, { 4207, 10, -3 }, { 27357, 10, -4 }, { 82801, 10, -4 }, { 32526, 10, -4 }, { 44258, 10, -4 }, { 25169, 10, -4 }, { 36901, 10, -4 }, { 49427, 10, -4 }, { 2, 10, 0 }, { 58971, 10, -4 }, { 66661, 10, -4 }, { 76566, 10, -4 }, { 61289, 10, -4 }, { 78792, 10, -4 }, { 71266, 10, -4 }, { 99036, 10, -4 }, { 96811, 10, -4 }, { 92801, 10, -4 }, { 108941, 10, -4 }, { 104336, 10, -4 }, { 116631, 10, -4 }, { 114313, 10, -4 }, { 35376, 10, -4 }, { 27598, 10, -4 }, { 47601, 10, -4 }, { 4998, 10, -3 }, { 21826, 10, -4 }, { 19447, 10, -4 }, { 34051, 10, -4 }, { 41829, 10, -4 }, { 158, 10, -2 }, { 15439, 10, -4 }, { 242, 10, -2 }, { 65352, 10, -4 }, { 5676, 10, -3 }, { 72715, 10, -4 }, { 80111, 10, -4 }, { 110251, 10, -4 }, { 102887, 10, -4 }, { 122549, 10, -4 }, { 118842, 10, -4 } }, y { { -8546, 10, -4 }, { 14482, 10, -4 }, { 2237, 10, -3 }, { -205, 10, -3 }, { -15596, 10, -4 }, { 1336, 10, -3 }, { 935, 10, -4 }, { -11807, 10, -4 }, { -5838, 10, -4 }, { -18581, 10, -4 }, { 4724, 10, -4 }, { -2237, 10, -3 }, { 1739, 10, -4 }, { 8765, 10, -4 }, { 5542, 10, -4 }, { -8416, 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 }, { 6441, 10, -4 }, { 4698, 10, -4 }, { -17028, 10, -4 }, { -9421, 10, -4 }, { -617, 10, -4 }, { -8225, 10, -4 }, { -24087, 10, -4 }, { -22343, 10, -4 }, { -17808, 10, -4 }, { -26569, 10, -4 }, { -26931, 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 { 13, 13, 14, 15, 16, 17, 19, 19, 20, 22, 23, 24 }, aid2 { 14, 16, 15, 17, 18, 18, 20, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 521, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { 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 '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 "2021.05.07" }, value sval "3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothi azepin-6-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(4-methyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]ben zothiazepin-6-one" }, { 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 "3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]b enzothiazepin-6-one" }, { 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 "3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothi azepin-6-one" }, { 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 "3-(4-methylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzoth iazepin-6-one" }, { 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 "3-(4-methylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothi azepin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H19N3O2S/c1-21-8-10-22(11-9-21)19(24)13-6-7-17 -15(12-13)20-18(23)14-4-2-3-5-16(14)25-17/h2-7,12H,8-11H2,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CHDABWREFDRKLY-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 { 22, 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 "353.11979803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(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 "2021.05.07" }, value sval "CN1CCN(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 "2021.05.07" }, value fval { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.11979803" } }, count { heavy-atom 25, 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 } } }