PC-Compounds ::= { { id { id cid 59783463 }, 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 }, element { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 15, 17, 13, 21, 6, 48, 9, 12, 13, 21, 47, 8, 9, 27, 28, 10, 29, 30, 31, 32, 11, 33, 34, 14, 35, 36, 15, 18, 16, 21, 37, 38, 19, 17, 20, 23, 22, 39, 24, 40, 25, 41, 24, 42, 26, 43, 44, 26, 45, 46 }, 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, single, double, single, double, double, single, single, single, single, single, single, 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, 48 }, conformers { { x { { 4883, 10, -3 }, { 58169, 10, -4 }, { 33403, 10, -4 }, { 44669, 10, -4 }, { 4383, 10, -3 }, { 49008, 10, -4 }, { 45125, 10, -4 }, { 40786, 10, -4 }, { 39491, 10, -4 }, { 46419, 10, -4 }, { 4208, 10, -3 }, { 37595, 10, -4 }, { 5383, 10, -3 }, { 47714, 10, -4 }, { 3982, 10, -3 }, { 60065, 10, -4 }, { 5784, 10, -3 }, { 2769, 10, -3 }, { 32295, 10, -4 }, { 6997, 10, -3 }, { 43375, 10, -4 }, { 2, 10, 0 }, { 65365, 10, -4 }, { 22318, 10, -4 }, { 7766, 10, -3 }, { 75342, 10, -4 }, { 49563, 10, -4 }, { 50159, 10, -4 }, { 36348, 10, -4 }, { 35752, 10, -4 }, { 35053, 10, -4 }, { 34457, 10, -4 }, { 50857, 10, -4 }, { 51453, 10, -4 }, { 37642, 10, -4 }, { 37046, 10, -4 }, { 52152, 10, -4 }, { 52748, 10, -4 }, { 2638, 10, -3 }, { 33744, 10, -4 }, { 7128, 10, -3 }, { 14083, 10, -4 }, { 63916, 10, -4 }, { 17789, 10, -4 }, { 83578, 10, -4 }, { 79871, 10, -4 }, { 55191, 10, -4 }, { 48162, 10, -4 } }, y { { -51132, 10, -4 }, { -20216, 10, -4 }, { 32348, 10, -4 }, { 48872, 10, -4 }, { -29226, 10, -4 }, { 39863, 10, -4 }, { -11954, 10, -4 }, { -2944, 10, -4 }, { -20216, 10, -4 }, { 5319, 10, -4 }, { 14328, 10, -4 }, { -37044, 10, -4 }, { -29226, 10, -4 }, { 22591, 10, -4 }, { -46793, 10, -4 }, { -37044, 10, -4 }, { -46793, 10, -4 }, { -3382, 10, -3 }, { -53995, 10, -4 }, { -33821, 10, -4 }, { 316, 10, -2 }, { -40846, 10, -4 }, { -53995, 10, -4 }, { -51001, 10, -4 }, { -40847, 10, -4 }, { -51002, 10, -4 }, { -16283, 10, -4 }, { -8334, 10, -4 }, { 1385, 10, -4 }, { -6563, 10, -4 }, { -15887, 10, -4 }, { -23835, 10, -4 }, { 989, 10, -4 }, { 8938, 10, -4 }, { 18657, 10, -4 }, { 10709, 10, -4 }, { 18262, 10, -4 }, { 2621, 10, -3 }, { -2776, 10, -3 }, { -60023, 10, -4 }, { -27761, 10, -4 }, { -38996, 10, -4 }, { -60023, 10, -4 }, { -55236, 10, -4 }, { -38996, 10, -4 }, { -55236, 10, -4 }, { 39399, 10, -4 }, { 53995, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 15, 16, 16, 17, 18, 19, 20, 22, 23, 25 }, aid2 { 15, 18, 19, 17, 20, 23, 22, 24, 25, 24, 26, 26 } } } } } }, 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 { 488, 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 7 }, { 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 '00000371E07B30004000000000000000000000000000000000003060 00000580000000014000001E04140800000C08C1D80430C183500008880225525000820000250A 1028881D0864C8082032E09591842108609600E8C9871888008E00000000000401000000000000 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 "7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxamic acid" }, { 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 "N-hydroxy-7-(6-oxo-5-benzo[b][1,4]benzothiazepinyl)heptana mide" }, { 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 "N-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl) heptanamide" }, { 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 "N-hydroxy-7-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)heptana mide" }, { 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 "N-oxidanyl-7-(6-oxidanylidenebenzo[b][1,4]benzothiazepin-5 -yl)heptanamide" }, { 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 "7-(6-ketobenzo[b][1,4]benzothiazepin-5-yl)heptanehydroxami c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N2O3S/c23-19(21-25)13-3-1-2-8-14-22-16-10-5 -7-12-18(16)26-17-11-6-4-9-15(17)20(22)24/h4-7,9-12,25H,1-3,8,13-14H2,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BVQWGLXITKKAQC-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 { 35, 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 "370.13511374" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3S2)CCCCCCC(=O)NO" }, { 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 { 949, 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 "370.13511374" } }, 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 } } }