PC-Compounds ::= { { id { id cid 71464424 }, 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, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 38, 38, 38, 40, 40, 41, 41, 41, 42, 42, 42, 44, 44, 45, 45, 46, 46, 46, 47, 48, 49, 50, 50, 51, 51, 51, 52, 52, 54, 54, 54, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 61, 61, 62, 63, 63, 63, 64, 64, 64, 65, 66, 66, 67, 67, 68, 68, 69, 69, 69, 71, 71, 71, 73, 73, 73, 74, 74, 74, 75, 75, 75, 77, 77, 77, 79, 79, 79, 80, 80, 81, 81, 83, 83, 84, 84, 86, 86, 87, 87, 88 }, aid2 { 37, 39, 43, 48, 56, 148, 53, 60, 65, 70, 155, 72, 76, 78, 82, 163, 82, 85, 164, 85, 34, 37, 98, 35, 39, 99, 32, 48, 100, 43, 46, 110, 47, 49, 111, 51, 53, 116, 50, 65, 125, 60, 64, 132, 69, 72, 139, 73, 76, 147, 66, 151, 152, 78, 158, 159, 81, 89, 89, 165, 166, 89, 167, 168, 33, 37, 90, 41, 42, 91, 38, 39, 92, 36, 43, 93, 40, 94, 95, 45, 96, 97, 44, 49, 101, 102, 103, 104, 105, 106, 47, 52, 58, 59, 53, 57, 107, 55, 50, 108, 56, 109, 54, 60, 112, 61, 113, 63, 114, 115, 62, 117, 118, 119, 120, 121, 122, 67, 123, 68, 124, 62, 126, 127, 78, 128, 129, 72, 75, 130, 66, 71, 131, 70, 133, 70, 134, 76, 77, 135, 80, 136, 137, 74, 82, 138, 79, 140, 141, 142, 143, 144, 85, 145, 146, 81, 149, 150, 83, 84, 153, 154, 86, 156, 87, 157, 88, 160, 88, 161, 162 }, order { double, double, double, double, single, single, double, double, double, single, single, double, double, double, single, single, 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, single, single, 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, double, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 32, above 19, top 33, bottom 37, below 90, parity any, type tetrahedral }, tetrahedral { center 34, above 17, top 38, bottom 39, below 92, parity any, type tetrahedral }, tetrahedral { center 35, above 18, top 36, bottom 43, below 93, parity any, type tetrahedral }, tetrahedral { center 46, above 20, top 53, bottom 57, below 107, parity any, type tetrahedral }, tetrahedral { center 50, above 23, top 48, bottom 56, below 109, parity any, type tetrahedral }, tetrahedral { center 51, above 22, top 54, bottom 60, below 112, parity any, type tetrahedral }, tetrahedral { center 64, above 24, top 72, bottom 75, below 130, parity any, type tetrahedral }, tetrahedral { center 66, above 27, top 65, bottom 71, below 131, parity any, type tetrahedral }, tetrahedral { center 69, above 25, top 76, bottom 77, below 135, parity any, type tetrahedral }, tetrahedral { center 73, above 26, top 74, bottom 82, below 138, 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, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168 }, conformers { { x { { 109282, 10, -4 }, { 136603, 10, -4 }, { 163923, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 168609, 10, -4 }, { 141288, 10, -4 }, { 54641, 10, -4 }, { 162583, 10, -4 }, { 113968, 10, -4 }, { 86647, 10, -4 }, { 149949, 10, -4 }, { 50667, 10, -4 }, { 59327, 10, -4 }, { 86647, 10, -4 }, { 77987, 10, -4 }, { 119282, 10, -4 }, { 146603, 10, -4 }, { 91962, 10, -4 }, { 185929, 10, -4 }, { 174672, 10, -4 }, { 158609, 10, -4 }, { 64641, 10, -4 }, { 131288, 10, -4 }, { 103968, 10, -4 }, { 76647, 10, -4 }, { 3732, 10, -3 }, { 132628, 10, -4 }, { 50667, 10, -4 }, { 42006, 10, -4 }, { 59327, 10, -4 }, { 100622, 10, -4 }, { 100622, 10, -4 }, { 127942, 10, -4 }, { 155263, 10, -4 }, { 155263, 10, -4 }, { 109282, 10, -4 }, { 127942, 10, -4 }, { 136603, 10, -4 }, { 163923, 10, -4 }, { 109282, 10, -4 }, { 91962, 10, -4 }, { 163923, 10, -4 }, { 173001, 10, -4 }, { 136603, 10, -4 }, { 177269, 10, -4 }, { 179679, 10, -4 }, { 81962, 10, -4 }, { 164954, 10, -4 }, { 73301, 10, -4 }, { 149949, 10, -4 }, { 176108, 10, -4 }, { 168609, 10, -4 }, { 149949, 10, -4 }, { 189464, 10, -4 }, { 73301, 10, -4 }, { 177269, 10, -4 }, { 136603, 10, -4 }, { 145263, 10, -4 }, { 141288, 10, -4 }, { 185893, 10, -4 }, { 192571, 10, -4 }, { 141288, 10, -4 }, { 122628, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 145263, 10, -4 }, { 153923, 10, -4 }, { 95308, 10, -4 }, { 153923, 10, -4 }, { 45981, 10, -4 }, { 113968, 10, -4 }, { 67987, 10, -4 }, { 67987, 10, -4 }, { 122628, 10, -4 }, { 86647, 10, -4 }, { 95308, 10, -4 }, { 141288, 10, -4 }, { 59327, 10, -4 }, { 3732, 10, -3 }, { 59327, 10, -4 }, { 59327, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 86647, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 50667, 10, -4 }, { 95252, 10, -4 }, { 95252, 10, -4 }, { 122573, 10, -4 }, { 149893, 10, -4 }, { 153142, 10, -4 }, { 149157, 10, -4 }, { 121836, 10, -4 }, { 125822, 10, -4 }, { 124651, 10, -4 }, { 151972, 10, -4 }, { 97331, 10, -4 }, { 112382, 10, -4 }, { 114651, 10, -4 }, { 106182, 10, -4 }, { 95062, 10, -4 }, { 86592, 10, -4 }, { 88862, 10, -4 }, { 182639, 10, -4 }, { 160339, 10, -4 }, { 78671, 10, -4 }, { 191299, 10, -4 }, { 177174, 10, -4 }, { 155318, 10, -4 }, { 171967, 10, -4 }, { 152069, 10, -4 }, { 156055, 10, -4 }, { 163978, 10, -4 }, { 193605, 10, -4 }, { 67196, 10, -4 }, { 71181, 10, -4 }, { 183469, 10, -4 }, { 177269, 10, -4 }, { 171069, 10, -4 }, { 131233, 10, -4 }, { 145263, 10, -4 }, { 7001, 10, -3 }, { 187819, 10, -4 }, { 198638, 10, -4 }, { 139168, 10, -4 }, { 135183, 10, -4 }, { 122628, 10, -4 }, { 45981, 10, -4 }, { 136658, 10, -4 }, { 145263, 10, -4 }, { 159292, 10, -4 }, { 100677, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 73357, 10, -4 }, { 109337, 10, -4 }, { 74093, 10, -4 }, { 70108, 10, -4 }, { 128828, 10, -4 }, { 122628, 10, -4 }, { 116428, 10, -4 }, { 97428, 10, -4 }, { 101413, 10, -4 }, { 82017, 10, -4 }, { 81962, 10, -4 }, { 53221, 10, -4 }, { 57206, 10, -4 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 65433, 10, -4 }, { 61448, 10, -4 }, { 162583, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 127259, 10, -4 }, { 132628, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 45297, 10, -4 }, { 81278, 10, -4 }, { 42006, 10, -4 }, { 36637, 10, -4 }, { 59327, 10, -4 }, { 64696, 10, -4 } }, y { { -55, 10, -1 }, { -3, 10, 0 }, { -55, 10, -1 }, { -3, 10, 0 }, { -6, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { -55, 10, -1 }, { -75, 10, -1 }, { 15, 10, -1 }, { 4, 10, 0 }, { -5, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { -4, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { 25, 10, -1 }, { -13021, 10, -4 }, { 3, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { -45, 10, -1 }, { -5, 10, -1 }, { 6, 10, 0 }, { 75, 10, -1 }, { 75, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { -29051, 10, -4 }, { -6, 10, 0 }, { 3, 10, 0 }, { -21608, 10, -4 }, { -4, 10, 0 }, { -15113, 10, -4 }, { -45, 10, -1 }, { 25, 10, -1 }, { -38556, 10, -4 }, { 25, 10, -1 }, { 15, 10, -1 }, { -2367, 10, -3 }, { -55, 10, -1 }, { 4, 10, 0 }, { -7, 10, 0 }, { -55, 10, -1 }, { 3, 10, 0 }, { -40618, 10, -4 }, { -33176, 10, -4 }, { 1, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { -75, 10, -1 }, { -6, 10, 0 }, { 25, 10, -1 }, { -7, 10, 0 }, { -3, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 45, 10, -1 }, { -25, 10, -1 }, { 55, 10, -1 }, { 25, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { 7, 10, 0 }, { -369, 10, -2 }, { -331, 10, -2 }, { -481, 10, -2 }, { -369, 10, -2 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { -369, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { -30369, 10, -4 }, { -219, 10, -2 }, { -19631, 10, -4 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { 331, 10, -2 }, { -10972, 10, -4 }, { -481, 10, -2 }, { 219, 10, -2 }, { -7348, 10, -4 }, { 219, 10, -2 }, { -43171, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 331, 10, -2 }, { -19056, 10, -4 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { -731, 10, -2 }, { -488, 10, -2 }, { -369, 10, -2 }, { -46512, 10, -4 }, { -34454, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 238, 10, -2 }, { -462, 10, -2 }, { 219, 10, -2 }, { -812, 10, -2 }, { -569, 10, -2 }, { 219, 10, -2 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 219, 10, -2 }, { -662, 10, -2 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { -512, 10, -2 }, { -419, 10, -2 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { -812, 10, -2 }, { -362, 10, -2 }, { -119, 10, -2 }, { -19, 10, -2 }, { -112, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { -119, 10, -2 }, { 269, 10, -2 }, { -31, 10, -2 }, { 812, 10, -2 }, { 719, 10, -2 }, { 812, 10, -2 }, { 719, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 32, 34, 35, 40, 40, 44, 44, 45, 45, 46, 47, 50, 51, 52, 55, 58, 59, 61, 64, 66, 67, 68, 69, 73, 80, 80, 83, 84, 86, 87 }, aid2 { 47, 49, 33, 38, 36, 44, 49, 47, 52, 58, 59, 57, 55, 56, 54, 61, 62, 67, 68, 62, 75, 27, 70, 70, 77, 74, 83, 84, 86, 87, 88, 88 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 247, 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 18 }, { 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 18 }, { 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 36 }, { 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 '00000371F07FFE000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D2CE19E063FCEF2C99200A80335F77C008280213122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFDBE08EA0000000000200004000000000 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 "2-[[2-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenyl -propanoyl)amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hyd roxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5 -oxo-pentanoyl]amino]propanoylamino]-3-carboxy-propanoyl]amino]-5-guanidino-pe ntanoic 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-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-oxo- 3-phenylpropyl)amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]- 3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1- oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxoprop yl]amino]-5-(diaminomethylideneamino)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-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenyl propanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydrox yphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamin o]-5-oxopentanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-5-(diaminome thylideneamino)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-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenyl propanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydrox yphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-ox opentanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-5-(diaminomethylide neamino)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-[2-[[5-azanyl-2-[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-phen yl-propanoyl)amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4- hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino ]-5-oxidanylidene-pentanoyl]amino]propanoylamino]-4-oxidanyl-4-oxidanylidene-b utanoyl]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-[2-[[5-amino-2-[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[ 3-hydroxy-2-(phenylalanylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propan oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-keto-pentanoyl]a mino]propanoylamino]-3-carboxy-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/C58H79N15O16/c1-29(2)47(73-55(86)44(28-74)72-50(8 1)37(59)23-32-11-6-5-7-12-32)56(87)71-41(24-33-16-18-35(75)19-17-33)53(84)70-4 2(25-34-27-64-38-14-9-8-13-36(34)38)52(83)66-30(3)48(79)67-39(20-21-45(60)76)5 1(82)65-31(4)49(80)69-43(26-46(77)78)54(85)68-40(57(88)89)15-10-22-63-58(61)62 /h5-9,11-14,16-19,27,29-31,37,39-44,47,64,74-75H,10,15,20-26,28,59H2,1-4H3,(H2 ,60,76)(H,65,82)(H,66,83)(H,67,79)(H,68,85)(H,69,80)(H,70,84)(H,71,87)(H,72,81 )(H,73,86)(H,77,78)(H,88,89)(H4,61,62,63)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VNQGVHMGXBRHRA-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 { -41, 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 "1241.58292149" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C58H79N15O16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1242.3" }, { 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)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32) C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O )NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)N" }, { 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)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32) C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O )NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)N" }, { 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 { 526, 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 "1241.58292149" } }, count { heavy-atom 89, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }