PC-Compounds ::= { { id { id cid 4677 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { s, s, o, o, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 2, 35, 36, 17, 55, 18, 56, 19, 59, 20, 60, 25, 26, 31, 32, 25, 27, 57, 26, 28, 58, 31, 33, 69, 32, 34, 70, 17, 19, 21, 22, 18, 20, 23, 24, 25, 37, 26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 29, 61, 62, 30, 63, 64, 31, 65, 66, 32, 67, 68, 35, 71, 72, 36, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 17, above 3, top 15, bottom 25, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 26, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 129292, 10, -4 }, { 137953, 10, -4 }, { 5135, 10, -3 }, { 215895, 10, -4 }, { 25369, 10, -4 }, { 241876, 10, -4 }, { 6001, 10, -3 }, { 207235, 10, -4 }, { 94651, 10, -4 }, { 172594, 10, -4 }, { 68671, 10, -4 }, { 198574, 10, -4 }, { 103312, 10, -4 }, { 163933, 10, -4 }, { 4269, 10, -3 }, { 224555, 10, -4 }, { 5135, 10, -3 }, { 215895, 10, -4 }, { 3403, 10, -3 }, { 233215, 10, -4 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 229555, 10, -4 }, { 219555, 10, -4 }, { 6001, 10, -3 }, { 207235, 10, -4 }, { 77331, 10, -4 }, { 189914, 10, -4 }, { 85991, 10, -4 }, { 181254, 10, -4 }, { 94651, 10, -4 }, { 172594, 10, -4 }, { 111972, 10, -4 }, { 155273, 10, -4 }, { 120632, 10, -4 }, { 146613, 10, -4 }, { 5672, 10, -3 }, { 221264, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 237201, 10, -4 }, { 22923, 10, -3 }, { 43059, 10, -4 }, { 3459, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 224186, 10, -4 }, { 232655, 10, -4 }, { 234925, 10, -4 }, { 224925, 10, -4 }, { 216455, 10, -4 }, { 214186, 10, -4 }, { 5672, 10, -3 }, { 221264, 10, -4 }, { 68671, 10, -4 }, { 198574, 10, -4 }, { 2, 10, 0 }, { 247245, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 193899, 10, -4 }, { 185929, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 177269, 10, -4 }, { 185239, 10, -4 }, { 103312, 10, -4 }, { 163933, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 159258, 10, -4 }, { 151288, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 142628, 10, -4 }, { 150598, 10, -4 } }, y { { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 616, 10, -3 }, { -1116, 10, -3 }, { -616, 10, -3 }, { 1116, 10, -3 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 56, 10, -2 }, { -56, 10, -2 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { 926, 10, -3 }, { 1153, 10, -3 }, { 306, 10, -3 }, { -1426, 10, -3 }, { -1653, 10, -3 }, { -806, 10, -3 }, { -926, 10, -3 }, { -1153, 10, -3 }, { -306, 10, -3 }, { 1426, 10, -3 }, { 1653, 10, -3 }, { 806, 10, -3 }, { 156, 10, -2 }, { -156, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { -56, 10, -2 }, { 56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 87, 10, -2 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 17, 18 }, aid2 { 3, 4 } } } } } }, 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 { 652, 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 10 }, { 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 8 }, { 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 19 }, { 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 '00000371F07BBC006000000000000000000000000000000000000000 00000000000000000000001E04100800000E14E5C006820002C002000800011010020000000000 0000008148000002101800C0000440000516009000002200000900000000000000000000000000 000000000000000000'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 "N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino] propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dim ethyl-butanamide" }, { 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 "N-[3-[2-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)ami no]-1-oxopropyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3 ,3-dimethylbutanamide" }, { 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 "N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl) amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3, 3-dimethylbutanamide" }, { 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 "N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]p ropanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimet hylbutanamide" }, { 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 "N-[3-[2-[2-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]ami no]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]-3,3-dime thyl-2,4-bis(oxidanyl)butanamide" }, { 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 "N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino] propanoylamino]ethyldisulfanyl]ethylamino]-3-keto-propyl]-2,4-dihydroxy-3,3-di methyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15( 29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,3 1-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DJWYOLJPSHDSAL-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 { -22, 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 "554.24440666" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H42N4O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.7" }, { 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)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O )O" }, { 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)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O )O" }, { 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 { 248, 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 "554.24440666" } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }