PC-Compounds ::= { { id { id cid 53389329 }, 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 }, 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, 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, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 19, 11, 20, 9, 10, 11, 7, 32, 33, 15, 20, 37, 8, 9, 25, 10, 26, 27, 28, 29, 30, 31, 12, 13, 14, 15, 34, 17, 35, 16, 17, 36, 19, 20, 21, 22, 23, 38, 24, 39, 24, 40, 41 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { 94071, 10, -4 }, { 53509, 10, -4 }, { 10341, 10, -3 }, { 4834, 10, -3 }, { 237, 10, -2 }, { 89071, 10, -4 }, { 33633, 10, -4 }, { 40406, 10, -4 }, { 38536, 10, -4 }, { 49496, 10, -4 }, { 55697, 10, -4 }, { 65241, 10, -4 }, { 72931, 10, -4 }, { 67559, 10, -4 }, { 82836, 10, -4 }, { 85062, 10, -4 }, { 77536, 10, -4 }, { 105306, 10, -4 }, { 103081, 10, -4 }, { 99071, 10, -4 }, { 115211, 10, -4 }, { 110606, 10, -4 }, { 122901, 10, -4 }, { 120583, 10, -4 }, { 31475, 10, -4 }, { 35431, 10, -4 }, { 43566, 10, -4 }, { 40387, 10, -4 }, { 32845, 10, -4 }, { 51477, 10, -4 }, { 55546, 10, -4 }, { 21241, 10, -4 }, { 2, 10, 0 }, { 71622, 10, -4 }, { 6303, 10, -3 }, { 78985, 10, -4 }, { 86381, 10, -4 }, { 116521, 10, -4 }, { 109157, 10, -4 }, { 128819, 10, -4 }, { 125112, 10, -4 } }, y { { -11656, 10, -4 }, { 11372, 10, -4 }, { 1926, 10, -3 }, { -5159, 10, -4 }, { -13059, 10, -4 }, { 10251, 10, -4 }, { -11904, 10, -4 }, { -1926, 10, -3 }, { -3188, 10, -4 }, { -15092, 10, -4 }, { 1615, 10, -4 }, { -137, 10, -3 }, { 5656, 10, -4 }, { -11525, 10, -4 }, { 2432, 10, -4 }, { -7317, 10, -4 }, { -14519, 10, -4 }, { 2432, 10, -4 }, { -7317, 10, -4 }, { 10251, 10, -4 }, { 5656, 10, -4 }, { -14519, 10, -4 }, { -137, 10, -3 }, { -11525, 10, -4 }, { -17716, 10, -4 }, { -2296, 10, -3 }, { -24595, 10, -4 }, { 2729, 10, -4 }, { -73, 10, -3 }, { -20967, 10, -4 }, { -13736, 10, -4 }, { -18751, 10, -4 }, { -8084, 10, -4 }, { 11716, 10, -4 }, { -1576, 10, -3 }, { -20547, 10, -4 }, { 15837, 10, -4 }, { 11716, 10, -4 }, { -20547, 10, -4 }, { 48, 10, -3 }, { -1576, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 12, 12, 13, 14, 15, 16, 18, 18, 19, 21, 22, 23 }, aid2 { 5, 13, 14, 15, 17, 16, 17, 19, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 515, 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 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 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 '00000371E07B30004000000000000000000000000001600000003060 00000580000000014000001E04100000000C28C1D80430C183C00008880225525000820000250A 1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000 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-(3-aminopyrrolidine-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-[(3-amino-1-pyrrolidinyl)-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-(3-aminopyrrolidine-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-(3-aminopyrrolidine-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-(3-azanylpyrrolidin-1-yl)carbonyl-5H-benzo[b][1,4]benzot hiazepin-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-(3-aminopyrrolidine-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/C18H17N3O2S/c19-12-7-8-21(10-12)18(23)11-5-6-16-1 4(9-11)20-17(22)13-3-1-2-4-15(13)24-16/h1-6,9,12H,7-8,10,19H2,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BLWRIFYNNKMGDN-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 { 16, 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 "339.10414797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC1N)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 "C1CN(CC1N)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 { 101, 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 "339.10414797" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }