PC-Compounds ::= { { id { id cid 60353353 }, 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 }, element { s, o, o, n, 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, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 9, 10, 18, 21, 6, 8, 10, 6, 7, 22, 23, 24, 25, 11, 26, 9, 14, 15, 12, 27, 28, 29, 13, 30, 31, 18, 32, 33, 16, 34, 17, 35, 17, 36, 37, 19, 20, 38, 21, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 11, below 26, 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 }, conformers { { x { { 44892, 10, -4 }, { 56673, 10, -4 }, { 2487, 10, -3 }, { 44892, 10, -4 }, { 30804, 10, -4 }, { 35143, 10, -4 }, { 35143, 10, -4 }, { 5271, 10, -3 }, { 5271, 10, -3 }, { 47117, 10, -4 }, { 28908, 10, -4 }, { 39787, 10, -4 }, { 42012, 10, -4 }, { 6165, 10, -3 }, { 6165, 10, -3 }, { 7071, 10, -3 }, { 7071, 10, -3 }, { 34681, 10, -4 }, { 35875, 10, -4 }, { 26802, 10, -4 }, { 2, 10, 0 }, { 25956, 10, -4 }, { 25956, 10, -4 }, { 35143, 10, -4 }, { 29098, 10, -4 }, { 3719, 10, -3 }, { 2406, 10, -3 }, { 25042, 10, -4 }, { 33755, 10, -4 }, { 34074, 10, -4 }, { 36423, 10, -4 }, { 47725, 10, -4 }, { 45376, 10, -4 }, { 61578, 10, -4 }, { 61578, 10, -4 }, { 76068, 10, -4 }, { 76068, 10, -4 }, { 4129, 10, -3 }, { 25604, 10, -4 }, { 13844, 10, -4 } }, y { { -32055, 10, -4 }, { 3111, 10, -4 }, { 21584, 10, -4 }, { -9586, 10, -4 }, { -2082, 10, -3 }, { -11811, 10, -4 }, { -2983, 10, -3 }, { -1582, 10, -3 }, { -2582, 10, -3 }, { 164, 10, -4 }, { -37648, 10, -4 }, { 6965, 10, -4 }, { 16715, 10, -4 }, { -10474, 10, -4 }, { -31167, 10, -4 }, { -15612, 10, -4 }, { -26029, 10, -4 }, { 23516, 10, -4 }, { 33445, 10, -4 }, { 37648, 10, -4 }, { 30318, 10, -4 }, { -16955, 10, -4 }, { -24686, 10, -4 }, { -5611, 10, -4 }, { -10431, 10, -4 }, { -35682, 10, -4 }, { -33783, 10, -4 }, { -42496, 10, -4 }, { -41514, 10, -4 }, { 9374, 10, -4 }, { 1757, 10, -4 }, { 14306, 10, -4 }, { 21923, 10, -4 }, { -4274, 10, -4 }, { -37367, 10, -4 }, { -12492, 10, -4 }, { -29149, 10, -4 }, { 36464, 10, -4 }, { 43732, 10, -4 }, { 31058, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 8, 8, 9, 14, 15, 16, 18, 19, 20 }, aid2 { 18, 21, 11, 9, 14, 15, 16, 17, 17, 19, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 363, 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 0 }, { 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 3 }, { 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 '00000371E07A30004000000000000000000000000001200000003000 0000058000000001C000001E0400000000080CE5D006B2C5830004488800AD52D000820800252A 1008881D0E6CC80C2632E4B59B863928E4C611E8E987BFC8208000000000000001000000000000 000200000000000000'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-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin- 5-yl)propan-1-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-(2-furanyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepi n-5-yl)-1-propanone" }, { 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-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzo thiazepin-5-yl)propan-1-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-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazep in-5-yl)propan-1-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-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazep in-5-yl)propan-1-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-(2-furyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin- 5-yl)propan-1-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/C17H19NO2S/c1-13-10-11-18(15-6-2-3-7-16(15)21-13) 17(19)9-8-14-5-4-12-20-14/h2-7,12-13H,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTJPQZVVKSDEOD-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 { 33, 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 "301.11365002" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(C2=CC=CC=C2S1)C(=O)CCC3=CC=CO3" }, { 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 { 588, 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 "301.11365002" } }, count { heavy-atom 21, 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 } } }