PC-Compounds ::= { { id { id cid 2830454 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 17, 37, 12, 19, 18, 25, 23, 33, 26, 35, 28, 36, 18, 19, 24, 11, 19, 41, 13, 18, 38, 14, 15, 16, 17, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 21, 24, 33, 27, 30, 23, 24, 31, 29, 29, 32, 27, 28, 53, 34, 54, 34, 55, 32, 56, 57, 58, 59, 36, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 18, below 38, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 54718, 10, -4 }, { 37282, 10, -4 }, { 80602, 10, -4 }, { 115903, 10, -4 }, { 159484, 10, -4 }, { 159484, 10, -4 }, { 71884, 10, -4 }, { 46, 10, -1 }, { 115903, 10, -4 }, { 54602, 10, -4 }, { 63282, 10, -4 }, { 28641, 10, -4 }, { 6332, 10, -3 }, { 2, 10, 0 }, { 23608, 10, -4 }, { 33674, 10, -4 }, { 54679, 10, -4 }, { 71923, 10, -4 }, { 45961, 10, -4 }, { 124564, 10, -4 }, { 133224, 10, -4 }, { 107243, 10, -4 }, { 107243, 10, -4 }, { 115903, 10, -4 }, { 89243, 10, -4 }, { 150544, 10, -4 }, { 141884, 10, -4 }, { 150544, 10, -4 }, { 98304, 10, -4 }, { 133224, 10, -4 }, { 98304, 10, -4 }, { 89243, 10, -4 }, { 124564, 10, -4 }, { 141884, 10, -4 }, { 168544, 10, -4 }, { 168544, 10, -4 }, { 46077, 10, -4 }, { 57924, 10, -4 }, { 65463, 10, -4 }, { 69422, 10, -4 }, { 54578, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 28965, 10, -4 }, { 20487, 10, -4 }, { 1825, 10, -3 }, { 28317, 10, -4 }, { 36795, 10, -4 }, { 39032, 10, -4 }, { 52536, 10, -4 }, { 48578, 10, -4 }, { 141884, 10, -4 }, { 98375, 10, -4 }, { 127854, 10, -4 }, { 98375, 10, -4 }, { 83886, 10, -4 }, { 129933, 10, -4 }, { 141884, 10, -4 }, { 170635, 10, -4 }, { 174653, 10, -4 }, { 174653, 10, -4 }, { 170635, 10, -4 }, { 42956, 10, -4 }, { 4072, 10, -3 }, { 49198, 10, -4 } }, y { { -27827, 10, -4 }, { 2106, 10, -4 }, { -2727, 10, -4 }, { -2486, 10, -4 }, { 12168, 10, -4 }, { 32861, 10, -4 }, { 12239, 10, -4 }, { -12861, 10, -4 }, { 27514, 10, -4 }, { 2172, 10, -4 }, { -2794, 10, -4 }, { -2928, 10, -4 }, { -12794, 10, -4 }, { -7961, 10, -4 }, { 5713, 10, -4 }, { -11569, 10, -4 }, { -17827, 10, -4 }, { 2239, 10, -4 }, { -2861, 10, -4 }, { 12514, 10, -4 }, { 17514, 10, -4 }, { 12514, 10, -4 }, { 2514, 10, -4 }, { 17514, 10, -4 }, { 2306, 10, -4 }, { 17514, 10, -4 }, { 12514, 10, -4 }, { 27514, 10, -4 }, { -2833, 10, -4 }, { 27514, 10, -4 }, { 17861, 10, -4 }, { 12722, 10, -4 }, { 2514, 10, -4 }, { 32514, 10, -4 }, { 17306, 10, -4 }, { 27722, 10, -4 }, { -32861, 10, -4 }, { -5915, 10, -4 }, { -18612, 10, -4 }, { -11694, 10, -4 }, { 8372, 10, -4 }, { -2604, 10, -4 }, { -11082, 10, -4 }, { -13318, 10, -4 }, { 8834, 10, -4 }, { 11071, 10, -4 }, { 2593, 10, -4 }, { -14689, 10, -4 }, { -16926, 10, -4 }, { -8448, 10, -4 }, { -1201, 10, -3 }, { -18928, 10, -4 }, { 6314, 10, -4 }, { -9032, 10, -4 }, { 30614, 10, -4 }, { 2406, 10, -3 }, { 15843, 10, -4 }, { -586, 10, -4 }, { 38714, 10, -4 }, { 11469, 10, -4 }, { 18367, 10, -4 }, { 26661, 10, -4 }, { 33559, 10, -4 }, { -27503, 10, -4 }, { -35981, 10, -4 }, { -38218, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 28, 30, 31 }, aid2 { 23, 33, 13, 24, 33, 27, 30, 23, 24, 31, 29, 29, 32, 27, 28, 34, 34, 32 } } } } } }, 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 { 871, 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 9 }, { 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 10 }, { 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 '00000371E07A3C004000000000000000000000000000000000003460 81000000000000914000001E04100000000C6CE5D806B20E82C004088802A0D218000208002420 100888818E88C90F2736A4353A8F3B62A5F6151AA98788ECFCCE20000108000840004000021000 108000000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-chromen-7-yl] 2-(tert-butoxycarbonylamino)-4-methylsulfanyl-butanoate" }, { 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 "2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-(methylthi o)butanoic acid [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-benzopyran-7-yl] ester" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxidanylidene-chro men-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanyl-butanoate" }, { 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 "2-(tert-butoxycarbonylamino)-4-(methylthio)butyric acid [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-keto-chromen-7-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29NO8S/c1-27(2,3)36-26(31)28-20(9-12-37-4)25( 30)35-17-6-7-18-22(14-17)34-15-19(24(18)29)16-5-8-21-23(13-16)33-11-10-32-21/h 5-8,13-15,20H,9-12H2,1-4H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GSNXHOGGVFKKQF-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 { 44, 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 "527.16138806" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29NO8S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "527.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)NC(CCSC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=C C4=C(C=C3)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)NC(CCSC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=C C4=C(C=C3)OCCO4" }, { 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 { 135, 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 "527.16138806" } }, count { heavy-atom 37, 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 } } }