PC-Compounds ::= { { id { id cid 6026 }, 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, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149 }, element { o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, 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, 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, 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, 5, 6, 6, 7, 8, 9, 10, 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, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 36, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 48, 48, 49, 49, 51, 51, 51, 52, 52, 52, 53, 53, 55, 55, 55, 56, 56, 56, 58, 58, 59, 59, 60, 60, 60, 62, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 67, 69, 69, 70, 70, 71, 72, 72, 73, 73, 74, 74, 75 }, aid2 { 34, 36, 37, 46, 47, 53, 123, 50, 54, 57, 68, 145, 68, 29, 33, 34, 27, 31, 36, 39, 43, 46, 37, 45, 101, 38, 104, 105, 47, 51, 111, 48, 54, 113, 50, 52, 117, 49, 61, 57, 60, 122, 61, 135, 136, 61, 137, 138, 74, 76, 76, 146, 147, 76, 148, 149, 28, 34, 77, 30, 78, 79, 32, 37, 80, 31, 81, 82, 83, 84, 35, 85, 86, 35, 87, 88, 89, 90, 38, 40, 91, 41, 47, 92, 44, 93, 94, 42, 95, 96, 43, 97, 98, 99, 100, 49, 102, 103, 50, 106, 107, 48, 53, 108, 109, 110, 55, 57, 112, 54, 56, 114, 115, 116, 58, 118, 119, 59, 120, 121, 63, 64, 65, 66, 62, 68, 124, 67, 125, 126, 69, 127, 70, 128, 72, 129, 73, 130, 74, 131, 132, 71, 133, 71, 134, 139, 75, 140, 75, 141, 142, 143, 144 }, order { double, double, double, double, double, single, single, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 13, top 28, bottom 34, below 77, parity any, type tetrahedral }, tetrahedral { center 29, above 12, top 32, bottom 37, below 80, parity any, type tetrahedral }, tetrahedral { center 38, above 16, top 36, bottom 40, below 91, parity any, type tetrahedral }, tetrahedral { center 39, above 14, top 41, bottom 47, below 92, parity any, type tetrahedral }, tetrahedral { center 48, above 18, top 46, bottom 53, below 108, parity any, type tetrahedral }, tetrahedral { center 51, above 17, top 55, bottom 57, below 112, parity any, type tetrahedral }, tetrahedral { center 52, above 19, top 54, bottom 56, below 114, parity any, type tetrahedral }, tetrahedral { center 60, above 21, top 62, bottom 68, below 124, 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, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149 }, conformers { { x { { 13042, 10, -3 }, { 145945, 10, -4 }, { 105388, 10, -4 }, { 88755, 10, -4 }, { 95991, 10, -4 }, { 111934, 10, -4 }, { 106582, 10, -4 }, { 104503, 10, -4 }, { 7001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 13042, 10, -3 }, { 151298, 10, -4 }, { 105697, 10, -4 }, { 11074, 10, -3 }, { 164966, 10, -4 }, { 87331, 10, -4 }, { 92913, 10, -4 }, { 8964, 10, -3 }, { 196771, 10, -4 }, { 6001, 10, -3 }, { 213713, 10, -4 }, { 202124, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 14542, 10, -3 }, { 151298, 10, -4 }, { 12233, 10, -3 }, { 160808, 10, -4 }, { 160808, 10, -4 }, { 12542, 10, -3 }, { 13851, 10, -3 }, { 135421, 10, -4 }, { 13542, 10, -3 }, { 153377, 10, -4 }, { 112819, 10, -4 }, { 162887, 10, -4 }, { 104651, 10, -4 }, { 170319, 10, -4 }, { 113787, 10, -4 }, { 120478, 10, -4 }, { 115478, 10, -4 }, { 179829, 10, -4 }, { 101229, 10, -4 }, { 98265, 10, -4 }, { 95991, 10, -4 }, { 100344, 10, -4 }, { 187261, 10, -4 }, { 9915, 10, -3 }, { 78671, 10, -4 }, { 87561, 10, -4 }, { 109855, 10, -4 }, { 94992, 10, -4 }, { 78671, 10, -4 }, { 7805, 10, -3 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 70618, 10, -4 }, { 5135, 10, -3 }, { 204203, 10, -4 }, { 5135, 10, -3 }, { 6135, 10, -3 }, { 7001, 10, -3 }, { 72698, 10, -4 }, { 61108, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5269, 10, -3 }, { 6135, 10, -3 }, { 5269, 10, -3 }, { 65266, 10, -4 }, { 53676, 10, -4 }, { 4269, 10, -3 }, { 55756, 10, -4 }, { 3403, 10, -3 }, { 142605, 10, -4 }, { 145928, 10, -4 }, { 153819, 10, -4 }, { 12136, 10, -3 }, { 162097, 10, -4 }, { 166974, 10, -4 }, { 166974, 10, -4 }, { 162097, 10, -4 }, { 126068, 10, -4 }, { 119355, 10, -4 }, { 14161, 10, -3 }, { 144174, 10, -4 }, { 141484, 10, -4 }, { 134772, 10, -4 }, { 15828, 10, -3 }, { 99452, 10, -4 }, { 165433, 10, -4 }, { 173229, 10, -4 }, { 110687, 10, -4 }, { 118803, 10, -4 }, { 124627, 10, -4 }, { 125494, 10, -4 }, { 121142, 10, -4 }, { 113562, 10, -4 }, { 115347, 10, -4 }, { 184715, 10, -4 }, { 176919, 10, -4 }, { 170863, 10, -4 }, { 160359, 10, -4 }, { 100366, 10, -4 }, { 95033, 10, -4 }, { 101633, 10, -4 }, { 182375, 10, -4 }, { 190172, 10, -4 }, { 87331, 10, -4 }, { 8404, 10, -3 }, { 87016, 10, -4 }, { 93457, 10, -4 }, { 110718, 10, -4 }, { 116051, 10, -4 }, { 85032, 10, -4 }, { 80791, 10, -4 }, { 84776, 10, -4 }, { 73164, 10, -4 }, { 80961, 10, -4 }, { 6538, 10, -3 }, { 117831, 10, -4 }, { 5672, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 6135, 10, -3 }, { 7538, 10, -3 }, { 78594, 10, -4 }, { 59819, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 4732, 10, -3 }, { 6135, 10, -3 }, { 218321, 10, -4 }, { 215002, 10, -4 }, { 206731, 10, -4 }, { 196227, 10, -4 }, { 4732, 10, -3 }, { 66555, 10, -4 }, { 4778, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 51148, 10, -4 }, { 2866, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 48059, 10, -4 } }, y { { 28223, 10, -4 }, { 61447, 10, -4 }, { 55023, 10, -4 }, { -23229, 10, -4 }, { -51775, 10, -4 }, { 2514, 10, -4 }, { 18987, 10, -4 }, { 9206, 10, -4 }, { -26775, 10, -4 }, { -36775, 10, -4 }, { -51775, 10, -4 }, { 45544, 10, -4 }, { 44974, 10, -4 }, { -2683, 10, -3 }, { 3855, 10, -3 }, { 67627, 10, -4 }, { -36775, 10, -4 }, { -3666, 10, -4 }, { 22588, 10, -4 }, { 50643, 10, -4 }, { -41775, 10, -4 }, { 47042, 10, -4 }, { 3417, 10, -3 }, { -6775, 10, -4 }, { 8225, 10, -4 }, { 8225, 10, -4 }, { 36884, 10, -4 }, { 28793, 10, -4 }, { 51422, 10, -4 }, { 31883, 10, -4 }, { 41884, 10, -4 }, { 60932, 10, -4 }, { 51422, 10, -4 }, { 36884, 10, -4 }, { 60932, 10, -4 }, { 54755, 10, -4 }, { 48331, 10, -4 }, { 57845, 10, -4 }, { -36775, 10, -4 }, { 51154, 10, -4 }, { -40843, 10, -4 }, { -33411, 10, -4 }, { -24751, 10, -4 }, { 54244, 10, -4 }, { 3546, 10, -3 }, { -20139, 10, -4 }, { -41775, 10, -4 }, { -10357, 10, -4 }, { 47553, 10, -4 }, { 25678, 10, -4 }, { -41775, 10, -4 }, { 12807, 10, -4 }, { -7267, 10, -4 }, { 6115, 10, -4 }, { -51775, 10, -4 }, { 9716, 10, -4 }, { -36775, 10, -4 }, { -56775, 10, -4 }, { 16408, 10, -4 }, { -36775, 10, -4 }, { 43952, 10, -4 }, { -26775, 10, -4 }, { -51775, 10, -4 }, { -66775, 10, -4 }, { 26189, 10, -4 }, { 13318, 10, -4 }, { -21775, 10, -4 }, { -41775, 10, -4 }, { -56775, 10, -4 }, { -71775, 10, -4 }, { -66775, 10, -4 }, { 32881, 10, -4 }, { 20009, 10, -4 }, { -11775, 10, -4 }, { 2979, 10, -3 }, { 3225, 10, -4 }, { 42408, 10, -4 }, { 25693, 10, -4 }, { 23129, 10, -4 }, { 45298, 10, -4 }, { 25819, 10, -4 }, { 32532, 10, -4 }, { 41235, 10, -4 }, { 47948, 10, -4 }, { 67098, 10, -4 }, { 62221, 10, -4 }, { 46052, 10, -4 }, { 53943, 10, -4 }, { 62221, 10, -4 }, { 67098, 10, -4 }, { 61994, 10, -4 }, { -33399, 10, -4 }, { 47337, 10, -4 }, { 4568, 10, -3 }, { -46212, 10, -4 }, { -44487, 10, -4 }, { -38019, 10, -4 }, { -29767, 10, -4 }, { -22229, 10, -4 }, { -18854, 10, -4 }, { 34401, 10, -4 }, { 58061, 10, -4 }, { 59718, 10, -4 }, { 69543, 10, -4 }, { 71775, 10, -4 }, { 416, 10, -2 }, { 35676, 10, -4 }, { -4293, 10, -4 }, { 43736, 10, -4 }, { 42079, 10, -4 }, { -30575, 10, -4 }, { -44875, 10, -4 }, { -5582, 10, -4 }, { 14723, 10, -4 }, { -13407, 10, -4 }, { -7484, 10, -4 }, { 26737, 10, -4 }, { -57602, 10, -4 }, { -50699, 10, -4 }, { 5899, 10, -4 }, { 4242, 10, -4 }, { -44875, 10, -4 }, { 443, 10, -3 }, { -33675, 10, -4 }, { -27852, 10, -4 }, { -20949, 10, -4 }, { -45575, 10, -4 }, { -69875, 10, -4 }, { 28105, 10, -4 }, { 7253, 10, -4 }, { -20699, 10, -4 }, { -27602, 10, -4 }, { -53675, 10, -4 }, { -77975, 10, -4 }, { 42893, 10, -4 }, { 53106, 10, -4 }, { 30022, 10, -4 }, { 32254, 10, -4 }, { -69875, 10, -4 }, { 38945, 10, -4 }, { 18093, 10, -4 }, { -12852, 10, -4 }, { -5949, 10, -4 }, { 33939, 10, -4 }, { -39875, 10, -4 }, { 14425, 10, -4 }, { 5125, 10, -4 }, { 14425, 10, -4 }, { 5125, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 27, 29, 38, 39, 48, 51, 52, 58, 58, 59, 59, 60, 63, 64, 65, 66, 69, 70, 72, 73 }, aid2 { 34, 37, 16, 47, 53, 55, 56, 63, 64, 65, 66, 62, 69, 70, 72, 73, 71, 71, 75, 75 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 208, 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 14 }, { 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 27 }, { 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 '00000371F07FFC00000000000000000000000000000162C580003060 00000000000000014000001E00100800000C28E19806310883C00200A80221D23C000200012000 000888818800880A703680913194600026B6009888079899808E00000000000000000000000000 000000000000000000'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 "2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-amino-5-guanidino-pentanoyl )pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-pr opanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-prop anoyl]amino]-5-guanidino-pentanoic 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 "2-[[2-[[[1-[2-[[2-[[2-[[[1-[[1-[2-amino-5-(diaminomethylid eneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]am ino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-2-py rrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylidene amino)pentanoic 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 "2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylidene amino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]ami no]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]- 3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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 "2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylidene amino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]ami no]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]- 3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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 "2-[[2-[[1-[2-[[2-[2-[[1-[1-[2-azanyl-5-[bis(azanyl)methyli deneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]etha noylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carb onylamino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic 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 "2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-amino-5-guanidino-pentanoyl )prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propano yl]prolyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric 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/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65- 25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-1 3-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-3 1)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H 2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55 ,57)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QXZGBUJJYSLZLT-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 { -48, 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 "1059.56139820" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C50H73N15O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1060.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(C C3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(= O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(C C3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(= 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 "2021.05.07" }, value fval { 419, 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 "1059.56139820" } }, count { heavy-atom 76, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }