PC-Compounds ::= { { id { id cid 56844015 }, 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 }, element { cl, cl, o, o, o, o, o, o, 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, b, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 29, 31, 14, 34, 20, 34, 20, 24, 53, 25, 54, 23, 24, 25, 27, 15, 23, 43, 26, 27, 52, 18, 19, 20, 16, 34, 35, 17, 36, 37, 21, 22, 38, 24, 39, 40, 25, 41, 42, 44, 45, 46, 47, 48, 49, 26, 50, 51, 28, 29, 30, 32, 31, 55, 33, 33, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 12, top 16, bottom 34, below 35, parity clockwise, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 74179, 10, -4 }, { 49641, 10, -4 }, { 31849, 10, -4 }, { 63301, 10, -4 }, { 40981, 10, -4 }, { 43438, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 58301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 58301, 10, -4 }, { 48791, 10, -4 }, { 68301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 49641, 10, -4 }, { 41359, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 57932, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 80622, 10, -4 }, { 64407, 10, -4 }, { 60422, 10, -4 }, { 51701, 10, -4 }, { 43905, 10, -4 }, { 49272, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 86822, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 44272, 10, -4 }, { 27241, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -39244, 10, -4 }, { -59244, 10, -4 }, { 21634, 10, -4 }, { 21634, 10, -4 }, { 39234, 10, -4 }, { 56144, 10, -4 }, { 30633, 10, -4 }, { -14244, 10, -4 }, { 41144, 10, -4 }, { 17762, 10, -4 }, { -24244, 10, -4 }, { 756, 10, -4 }, { -24244, 10, -4 }, { 31144, 10, -4 }, { 5756, 10, -4 }, { 756, 10, -4 }, { 5756, 10, -4 }, { 41144, 10, -4 }, { 34234, 10, -4 }, { 31144, 10, -4 }, { 756, 10, -4 }, { 15756, 10, -4 }, { -9244, 10, -4 }, { 46144, 10, -4 }, { 27543, 10, -4 }, { -14244, 10, -4 }, { -29244, 10, -4 }, { -39244, 10, -4 }, { -44244, 10, -4 }, { -44244, 10, -4 }, { -54244, 10, -4 }, { -54244, 10, -4 }, { -59244, 10, -4 }, { 15756, 10, -4 }, { 8856, 10, -4 }, { -3994, 10, -4 }, { -3994, 10, -4 }, { -444, 10, -4 }, { 40068, 10, -4 }, { 4697, 10, -3 }, { 39709, 10, -4 }, { 38052, 10, -4 }, { 3856, 10, -4 }, { -4614, 10, -4 }, { -2344, 10, -4 }, { 6125, 10, -4 }, { 15756, 10, -4 }, { 21956, 10, -4 }, { 15756, 10, -4 }, { -8418, 10, -4 }, { -15321, 10, -4 }, { -27344, 10, -4 }, { 59244, 10, -4 }, { 26485, 10, -4 }, { -41144, 10, -4 }, { -57344, 10, -4 }, { -65444, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 28, 28, 29, 30, 31, 32 }, aid2 { 12, 29, 30, 32, 31, 33, 33 } } } } } }, 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 { 797, 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 4 }, { 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 11 }, { 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 '00000371E27B3C000600000000000000000000000001200000003000 00000000000000010000281E02100800000D46C19824320882C00200880221D218028200002405 00088881C806C809603681973194610865B600888D87DBAE008E00001020000100000000204000 020000000000000000'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 "2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)a mino]acetyl]amino]-3-methyl-butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid" }, { 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-[4-(carboxymethyl)-2-[(1R)-1-[[2-[[(2,5-dichlorophenyl)- oxomethyl]amino]-1-oxoethyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-y l]acetic acid" }, { 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 "2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobe nzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid" }, { 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 "2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)a mino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid" }, { 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 "2-[2-[(1R)-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]e thanoylamino]-3-methyl-butyl]-4-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-1,3,2-d ioxaborolan-4-yl]ethanoic acid" }, { 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-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)a mino]acetyl]amino]-3-methyl-butyl]-5-keto-1,3,2-dioxaborolan-4-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21, 7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14 H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MBOMYENWWXQSNW-AWEZNQCLSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "516.0873659" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H23BCl2N2O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "517.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C( C=CC(=C2)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C 2=C(C=CC(=C2)Cl)Cl" }, { 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 { 168, 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 "516.0873659" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }