PC-Compounds ::= { { id { id cid 53374835 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 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, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 40, 41, 41, 41, 42, 43, 43, 44, 44, 44, 46, 46, 46, 47, 47, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 53, 55, 55, 55, 56, 57, 57, 58, 58, 58, 59, 60, 60, 62, 62, 63, 63, 64, 64, 65, 65, 67, 67, 68, 68, 69, 69, 69, 71, 71, 72, 72, 74, 74, 75, 75, 76, 76, 76, 78, 80, 81, 81 }, aid2 { 38, 43, 125, 39, 45, 48, 54, 56, 62, 135, 63, 136, 61, 66, 137, 66, 70, 77, 140, 73, 79, 143, 79, 80, 31, 39, 86, 40, 42, 95, 36, 45, 96, 38, 46, 97, 34, 56, 98, 37, 54, 101, 48, 50, 105, 60, 61, 118, 52, 70, 117, 69, 80, 134, 73, 138, 139, 81, 144, 145, 32, 38, 82, 33, 83, 84, 35, 42, 39, 41, 85, 40, 47, 43, 48, 87, 44, 45, 88, 51, 49, 89, 90, 91, 55, 92, 53, 93, 94, 58, 66, 99, 57, 100, 64, 65, 61, 62, 102, 59, 103, 54, 63, 104, 67, 68, 106, 107, 108, 60, 59, 109, 73, 110, 111, 112, 113, 114, 115, 116, 119, 120, 71, 121, 72, 122, 74, 123, 75, 124, 70, 76, 126, 77, 127, 77, 128, 78, 129, 78, 130, 79, 131, 132, 133, 81, 141, 142 }, order { double, single, single, double, double, double, double, double, single, single, single, single, double, single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 31, above 19, top 32, bottom 38, below 82, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 23, top 41, bottom 39, below 85, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 21, top 43, bottom 48, below 87, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 24, top 44, bottom 45, below 88, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 2, top 36, bottom 55, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 22, top 58, bottom 66, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 25, top 62, bottom 61, below 102, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 27, top 63, bottom 54, below 104, parity counterclockwise, type tetrahedral }, tetrahedral { center 69, above 28, top 76, bottom 70, below 126, parity counterclockwise, 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 }, conformers { { x { { 69327, 10, -4 }, { 146603, 10, -4 }, { 96647, 10, -4 }, { 119282, 10, -4 }, { 146603, 10, -4 }, { 91962, 10, -4 }, { 123968, 10, -4 }, { 168609, 10, -4 }, { 91962, 10, -4 }, { 151288, 10, -4 }, { 33346, 10, -4 }, { 42006, 10, -4 }, { 64641, 10, -4 }, { 70667, 10, -4 }, { 33346, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 3732, 10, -3 }, { 86647, 10, -4 }, { 53578, 10, -4 }, { 129282, 10, -4 }, { 59327, 10, -4 }, { 113968, 10, -4 }, { 101962, 10, -4 }, { 168609, 10, -4 }, { 141288, 10, -4 }, { 74641, 10, -4 }, { 4732, 10, -3 }, { 42006, 10, -4 }, { 2, 10, 0 }, { 77987, 10, -4 }, { 77987, 10, -4 }, { 69327, 10, -4 }, { 105308, 10, -4 }, { 68296, 10, -4 }, { 137942, 10, -4 }, { 110622, 10, -4 }, { 69327, 10, -4 }, { 96647, 10, -4 }, { 58511, 10, -4 }, { 105308, 10, -4 }, { 60249, 10, -4 }, { 137942, 10, -4 }, { 110622, 10, -4 }, { 119282, 10, -4 }, { 50667, 10, -4 }, { 74975, 10, -4 }, { 146603, 10, -4 }, { 96647, 10, -4 }, { 159949, 10, -4 }, { 55405, 10, -4 }, { 83301, 10, -4 }, { 119282, 10, -4 }, { 91962, 10, -4 }, { 129282, 10, -4 }, { 123968, 10, -4 }, { 71868, 10, -4 }, { 50667, 10, -4 }, { 62083, 10, -4 }, { 132628, 10, -4 }, { 151288, 10, -4 }, { 159949, 10, -4 }, { 83301, 10, -4 }, { 87987, 10, -4 }, { 96647, 10, -4 }, { 42006, 10, -4 }, { 127942, 10, -4 }, { 119282, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 79327, 10, -4 }, { 87987, 10, -4 }, { 42006, 10, -4 }, { 136603, 10, -4 }, { 127942, 10, -4 }, { 55981, 10, -4 }, { 79327, 10, -4 }, { 136603, 10, -4 }, { 64641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 83356, 10, -4 }, { 80108, 10, -4 }, { 84093, 10, -4 }, { 110677, 10, -4 }, { 92017, 10, -4 }, { 132573, 10, -4 }, { 105252, 10, -4 }, { 111413, 10, -4 }, { 107428, 10, -4 }, { 5897, 10, -3 }, { 137942, 10, -4 }, { 104516, 10, -4 }, { 108501, 10, -4 }, { 47415, 10, -4 }, { 134651, 10, -4 }, { 64696, 10, -4 }, { 119337, 10, -4 }, { 56036, 10, -4 }, { 81042, 10, -4 }, { 107331, 10, -4 }, { 165318, 10, -4 }, { 49338, 10, -4 }, { 77932, 10, -4 }, { 173978, 10, -4 }, { 132382, 10, -4 }, { 123913, 10, -4 }, { 126182, 10, -4 }, { 76009, 10, -4 }, { 56772, 10, -4 }, { 52787, 10, -4 }, { 60157, 10, -4 }, { 128643, 10, -4 }, { 136613, 10, -4 }, { 157828, 10, -4 }, { 153843, 10, -4 }, { 8001, 10, -3 }, { 146658, 10, -4 }, { 81181, 10, -4 }, { 77195, 10, -4 }, { 87987, 10, -4 }, { 102017, 10, -4 }, { 127942, 10, -4 }, { 113913, 10, -4 }, { 146603, 10, -4 }, { 50611, 10, -4 }, { 73958, 10, -4 }, { 87987, 10, -4 }, { 141972, 10, -4 }, { 127942, 10, -4 }, { 49875, 10, -4 }, { 5386, 10, -3 }, { 141972, 10, -4 }, { 5269, 10, -3 }, { 168609, 10, -4 }, { 91962, 10, -4 }, { 27977, 10, -4 }, { 36637, 10, -4 }, { 47376, 10, -4 }, { 70667, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 59272, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 444, 10, -2 }, { -206, 10, -2 }, { 194, 10, -2 }, { -256, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { 444, 10, -2 }, { 494, 10, -2 }, { -206, 10, -2 }, { 194, 10, -2 }, { 344, 10, -2 }, { 194, 10, -2 }, { -256, 10, -2 }, { 644, 10, -2 }, { 444, 10, -2 }, { -656, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { 344, 10, -2 }, { 11081, 10, -4 }, { -406, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -356, 10, -2 }, { 294, 10, -2 }, { 344, 10, -2 }, { -406, 10, -2 }, { -356, 10, -2 }, { 594, 10, -2 }, { -406, 10, -2 }, { 294, 10, -2 }, { 194, 10, -2 }, { 144, 10, -2 }, { 344, 10, -2 }, { 4513, 10, -4 }, { -356, 10, -2 }, { -406, 10, -2 }, { 344, 10, -2 }, { 294, 10, -2 }, { 2451, 10, -4 }, { 444, 10, -2 }, { 18451, 10, -4 }, { -256, 10, -2 }, { -506, 10, -2 }, { -356, 10, -2 }, { 344, 10, -2 }, { -293, 10, -3 }, { -406, 10, -2 }, { 494, 10, -2 }, { 344, 10, -2 }, { -7055, 10, -4 }, { -356, 10, -2 }, { -556, 10, -2 }, { -406, 10, -2 }, { -206, 10, -2 }, { 344, 10, -2 }, { -12435, 10, -4 }, { 444, 10, -2 }, { -14498, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { -256, 10, -2 }, { 444, 10, -2 }, { 594, 10, -2 }, { 294, 10, -2 }, { -506, 10, -2 }, { -656, 10, -2 }, { -406, 10, -2 }, { -356, 10, -2 }, { 494, 10, -2 }, { 644, 10, -2 }, { 494, 10, -2 }, { -556, 10, -2 }, { -706, 10, -2 }, { -506, 10, -2 }, { 594, 10, -2 }, { -656, 10, -2 }, { -556, 10, -2 }, { -406, 10, -2 }, { -356, 10, -2 }, { 263, 10, -2 }, { 13574, 10, -4 }, { 20477, 10, -4 }, { 375, 10, -2 }, { 375, 10, -2 }, { -325, 10, -2 }, { -437, 10, -2 }, { 43323, 10, -4 }, { 50226, 10, -4 }, { 24518, 10, -4 }, { -194, 10, -2 }, { -49523, 10, -4 }, { -56426, 10, -4 }, { 1175, 10, -3 }, { -437, 10, -2 }, { 263, 10, -2 }, { 263, 10, -2 }, { 375, 10, -2 }, { -1652, 10, -4 }, { -325, 10, -2 }, { 375, 10, -2 }, { -8333, 10, -4 }, { -325, 10, -2 }, { 263, 10, -2 }, { -15231, 10, -4 }, { -175, 10, -2 }, { -25969, 10, -4 }, { -1705, 10, -3 }, { 43323, 10, -4 }, { 50226, 10, -4 }, { -20391, 10, -4 }, { 24651, 10, -4 }, { 24651, 10, -4 }, { 50226, 10, -4 }, { 43323, 10, -4 }, { -437, 10, -2 }, { 375, 10, -2 }, { -19774, 10, -4 }, { -26677, 10, -4 }, { 382, 10, -2 }, { 625, 10, -2 }, { -444, 10, -2 }, { -687, 10, -2 }, { -144, 10, -2 }, { -437, 10, -2 }, { 463, 10, -2 }, { 706, 10, -2 }, { -525, 10, -2 }, { -768, 10, -2 }, { -49523, 10, -4 }, { -56426, 10, -4 }, { -687, 10, -2 }, { -325, 10, -2 }, { 556, 10, -2 }, { -144, 10, -2 }, { 313, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 706, 10, -2 }, { -3085, 10, -3 }, { -3085, 10, -3 }, { -687, 10, -2 }, { -468, 10, -2 }, { -375, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 31, 33, 33, 34, 35, 35, 36, 37, 40, 43, 46, 47, 49, 49, 50, 51, 52, 53, 53, 57, 64, 65, 67, 68, 69, 71, 72, 74, 75 }, aid2 { 40, 42, 19, 35, 42, 23, 40, 47, 21, 24, 51, 2, 22, 57, 64, 65, 25, 59, 27, 67, 68, 59, 71, 72, 74, 75, 28, 77, 77, 78, 78 } } } } } }, 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 { 221, 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 19 }, { 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 32 }, { 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 C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000 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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxy-propanoyl]amino]-3 -hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]- 3-hydroxy-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3- (1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-carboxy-1-oxopropyl]a mino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxo butyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl )-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic 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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2- [[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoy l]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl] amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-y l)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3- hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hy droxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-i ndol-3-yl)propanoyl]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 "(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-oxidanyl-4-oxidanylidene- butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidan yl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-(4-hydroxypheny l)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 "(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2- [[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(glycylamino)propanoyl]amino]-3-hydroxy-p ropanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy- propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol- 3-yl)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/C51H64N12O18/c1-25(66)43(63-48(77)33(15-26-7-3-2- 4-8-26)58-49(78)38(24-65)61-47(76)35(19-42(71)72)56-40(69)20-52)50(79)62-37(23 -64)44(73)55-22-41(70)57-32(16-27-11-13-29(67)14-12-27)45(74)59-34(46(75)60-36 (51(80)81)18-39(53)68)17-28-21-54-31-10-6-5-9-30(28)31/h2-14,21,25,32-38,43,54 ,64-67H,15-20,22-24,52H2,1H3,(H2,53,68)(H,55,73)(H,56,69)(H,57,70)(H,58,78)(H, 59,74)(H,60,75)(H,61,76)(H,62,79)(H,63,77)(H,71,72)(H,80,81)/t25-,32+,33+,34+, 35+,36+,37+,38+,43+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IBBCDRCKGIIDCT-UUTOMWHPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -66, 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 "1132.44615324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C51H64N12O18" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1133.1" }, { 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(=O)NC(CO)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2 =CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C (CC(=O)O)NC(=O)CN)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C (C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H ](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)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 { 502, 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 "1132.44615324" } }, count { heavy-atom 81, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }