PC-Compounds ::= { { id { id cid 74404652 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, element { o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 32, 33, 35, 35, 37, 37, 37, 39, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 46, 46, 47, 48, 48, 49, 49, 50, 50, 53, 53, 54, 54, 55, 55, 56, 57, 57, 58, 58, 59, 59, 60, 60 }, aid2 { 30, 31, 34, 41, 100, 36, 38, 45, 51, 107, 52, 108, 51, 52, 61, 109, 23, 34, 71, 29, 30, 74, 27, 31, 73, 21, 45, 75, 32, 33, 76, 28, 36, 77, 38, 39, 87, 53, 105, 106, 22, 30, 62, 24, 63, 64, 25, 31, 65, 26, 33, 35, 66, 67, 32, 40, 37, 38, 68, 34, 41, 69, 36, 42, 70, 43, 72, 48, 49, 51, 78, 79, 44, 52, 80, 46, 81, 82, 83, 84, 85, 86, 47, 88, 50, 89, 90, 53, 47, 91, 92, 54, 93, 55, 94, 57, 58, 95, 96, 56, 97, 56, 98, 99, 59, 101, 60, 102, 61, 103, 61, 104 }, order { double, double, double, single, single, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 21, above 16, top 22, bottom 30, below 62, parity any, type tetrahedral }, tetrahedral { center 23, above 13, top 25, bottom 31, below 65, parity any, type tetrahedral }, tetrahedral { center 27, above 15, top 37, bottom 38, below 68, parity any, type tetrahedral }, tetrahedral { center 28, above 18, top 34, bottom 41, below 69, parity any, type tetrahedral }, tetrahedral { center 29, above 14, top 36, bottom 42, below 70, parity any, type tetrahedral }, tetrahedral { center 39, above 19, top 44, bottom 52, below 80, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109 }, conformers { { x { { 134064, 10, -4 }, { 10642, 10, -3 }, { 123349, 10, -4 }, { 93993, 10, -4 }, { 104244, 10, -4 }, { 70386, 10, -4 }, { 140742, 10, -4 }, { 86384, 10, -4 }, { 4771, 10, -3 }, { 73493, 10, -4 }, { 60601, 10, -4 }, { 21926, 10, -4 }, { 106885, 10, -4 }, { 1176, 10, -2 }, { 93528, 10, -4 }, { 127851, 10, -4 }, { 108281, 10, -4 }, { 117135, 10, -4 }, { 73958, 10, -4 }, { 154099, 10, -4 }, { 121172, 10, -4 }, { 111387, 10, -4 }, { 109992, 10, -4 }, { 108281, 10, -4 }, { 119777, 10, -4 }, { 98818, 10, -4 }, { 8685, 10, -3 }, { 110457, 10, -4 }, { 120707, 10, -4 }, { 124279, 10, -4 }, { 103313, 10, -4 }, { 98818, 10, -4 }, { 114117, 10, -4 }, { 113563, 10, -4 }, { 122883, 10, -4 }, { 114029, 10, -4 }, { 89956, 10, -4 }, { 77065, 10, -4 }, { 64173, 10, -4 }, { 90158, 10, -4 }, { 100672, 10, -4 }, { 130492, 10, -4 }, { 90158, 10, -4 }, { 61066, 10, -4 }, { 137636, 10, -4 }, { 81498, 10, -4 }, { 81498, 10, -4 }, { 116205, 10, -4 }, { 132668, 10, -4 }, { 51281, 10, -4 }, { 83278, 10, -4 }, { 57495, 10, -4 }, { 144314, 10, -4 }, { 119312, 10, -4 }, { 135775, 10, -4 }, { 129097, 10, -4 }, { 48175, 10, -4 }, { 44603, 10, -4 }, { 3839, 10, -3 }, { 34818, 10, -4 }, { 31711, 10, -4 }, { 119246, 10, -4 }, { 111182, 10, -4 }, { 105249, 10, -4 }, { 103925, 10, -4 }, { 119982, 10, -4 }, { 125915, 10, -4 }, { 84924, 10, -4 }, { 108531, 10, -4 }, { 124848, 10, -4 }, { 100818, 10, -4 }, { 120317, 10, -4 }, { 91602, 10, -4 }, { 111534, 10, -4 }, { 125925, 10, -4 }, { 110207, 10, -4 }, { 123202, 10, -4 }, { 95426, 10, -4 }, { 93782, 10, -4 }, { 68314, 10, -4 }, { 90158, 10, -4 }, { 95408, 10, -4 }, { 102984, 10, -4 }, { 131771, 10, -4 }, { 136559, 10, -4 }, { 129214, 10, -4 }, { 78099, 10, -4 }, { 90158, 10, -4 }, { 61272, 10, -4 }, { 67204, 10, -4 }, { 76128, 10, -4 }, { 76128, 10, -4 }, { 110138, 10, -4 }, { 136809, 10, -4 }, { 139051, 10, -4 }, { 146627, 10, -4 }, { 115171, 10, -4 }, { 141842, 10, -4 }, { 131023, 10, -4 }, { 87927, 10, -4 }, { 52315, 10, -4 }, { 46529, 10, -4 }, { 36464, 10, -4 }, { 30677, 10, -4 }, { 15824, 10, -3 }, { 156025, 10, -4 }, { 82244, 10, -4 }, { 43569, 10, -4 }, { 2, 10, 0 } }, y { { -3225, 10, -3 }, { 50429, 10, -4 }, { 18595, 10, -4 }, { 12408, 10, -4 }, { -11983, 10, -4 }, { 51685, 10, -4 }, { -39693, 10, -4 }, { 72758, 10, -4 }, { 38056, 10, -4 }, { 61191, 10, -4 }, { 49623, 10, -4 }, { 14921, 10, -4 }, { 23976, 10, -4 }, { -26869, 10, -4 }, { 38862, 10, -4 }, { -5126, 10, -3 }, { -71479, 10, -4 }, { -416, 10, -4 }, { 34737, 10, -4 }, { -54579, 10, -4 }, { -43817, 10, -4 }, { -4588, 10, -3 }, { 33481, 10, -4 }, { -55385, 10, -4 }, { 35543, 10, -4 }, { -58432, 10, -4 }, { 46305, 10, -4 }, { 7027, 10, -4 }, { -17364, 10, -4 }, { -34312, 10, -4 }, { 40924, 10, -4 }, { -68432, 10, -4 }, { -63432, 10, -4 }, { 16532, 10, -4 }, { 45048, 10, -4 }, { -9921, 10, -4 }, { 5581, 10, -3 }, { 44242, 10, -4 }, { 32675, 10, -4 }, { -53432, 10, -4 }, { 4965, 10, -4 }, { -15302, 10, -4 }, { -73432, 10, -4 }, { 2317, 10, -3 }, { -49198, 10, -4 }, { -58432, 10, -4 }, { -68432, 10, -4 }, { 52491, 10, -4 }, { 4711, 10, -3 }, { 21108, 10, -4 }, { 63253, 10, -4 }, { 40118, 10, -4 }, { -56641, 10, -4 }, { 61996, 10, -4 }, { 56616, 10, -4 }, { 64058, 10, -4 }, { 11602, 10, -4 }, { 28551, 10, -4 }, { 954, 10, -3 }, { 26488, 10, -4 }, { 16983, 10, -4 }, { -49711, 10, -4 }, { -39683, 10, -4 }, { -45006, 10, -4 }, { 32202, 10, -4 }, { 29346, 10, -4 }, { 34669, 10, -4 }, { 40411, 10, -4 }, { 1134, 10, -4 }, { -21979, 10, -4 }, { 22697, 10, -4 }, { -63432, 10, -4 }, { 32968, 10, -4 }, { -28148, 10, -4 }, { -57154, 10, -4 }, { -77373, 10, -4 }, { 863, 10, -4 }, { 5289, 10, -3 }, { 60689, 10, -4 }, { 2806, 10, -3 }, { -47232, 10, -4 }, { 1689, 10, -4 }, { -787, 10, -4 }, { -21368, 10, -4 }, { -14023, 10, -4 }, { -9235, 10, -4 }, { 30122, 10, -4 }, { -79632, 10, -4 }, { 16973, 10, -4 }, { 22296, 10, -4 }, { -55332, 10, -4 }, { -71532, 10, -4 }, { 51213, 10, -4 }, { 42496, 10, -4 }, { -59918, 10, -4 }, { -62394, 10, -4 }, { 66611, 10, -4 }, { 57894, 10, -4 }, { 69952, 10, -4 }, { 1113, 10, -3 }, { 6988, 10, -4 }, { 34444, 10, -4 }, { 3647, 10, -4 }, { 31103, 10, -4 }, { -59194, 10, -4 }, { -48686, 10, -4 }, { 77373, 10, -4 }, { 4267, 10, -3 }, { 9028, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 21, 23, 24, 24, 26, 26, 27, 28, 29, 32, 35, 35, 39, 40, 43, 46, 48, 49, 50, 50, 54, 55, 57, 58, 59, 60 }, aid2 { 32, 33, 22, 25, 26, 33, 32, 40, 37, 41, 42, 43, 48, 49, 44, 46, 47, 47, 54, 55, 57, 58, 56, 56, 59, 60, 61, 61 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 154, 10, 1 } }, { 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 13 }, { 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 12 }, { 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 22 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060 C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'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-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)p ropanoyl]amino]propanoylamino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]a mino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-butanoic 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 "3-[[2-[[2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol- 3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo -3-phenylpropyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobuta noic acid" }, { 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-[[2-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol -3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropan oyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid" }, { 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-[[2-[[2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)p ropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]ami no]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid" }, { 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-[[2-[[2-[2-[[2-(2-azanylethanoylamino)-3-(1H-indol-3-yl) propanoyl]amino]propanoylamino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl ]amino]-4-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]- 4-oxidanylidene-butanoic acid" }, { 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 "4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[2-[2 -[[2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxy- propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric 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/C41H48N8O12/c1-22(44-37(56)30(45-34(52)19-42)17-2 5-20-43-28-10-6-5-9-27(25)28)36(55)49-33(21-50)40(59)46-29(15-23-7-3-2-4-8-23) 38(57)47-31(18-35(53)54)39(58)48-32(41(60)61)16-24-11-13-26(51)14-12-24/h2-14, 20,22,29-33,43,50-51H,15-19,21,42H2,1H3,(H,44,56)(H,45,52)(H,46,59)(H,47,57)(H ,48,58)(H,49,55)(H,53,54)(H,60,61)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIDQSSZIKWCMGM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -31, 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 "844.33916900" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H48N8O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "844.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC (CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC (CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN" }, { 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 { 332, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "844.33916900" } }, count { heavy-atom 61, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }