PC-Compounds ::= { { id { id cid 16129677 }, 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, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269 }, element { s, s, s, s, o, o, o, o, o, o, 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, n, n, n, n, 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, 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, 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, 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 58, 58, 58, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 71, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 79, 79, 79, 81, 82, 82, 83, 83, 83, 84, 84, 85, 85, 85, 86, 86, 88, 88, 88, 89, 89, 89, 90, 91, 91, 91, 92, 92, 93, 93, 93, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 100, 100, 101, 101, 101, 102, 102, 102, 103, 103, 103, 104, 104, 104, 106, 107, 107, 108, 108, 108, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 118, 118, 118, 119, 119, 120, 120, 121, 121, 123, 123, 123, 124, 124, 124, 125, 125, 125, 126, 126, 126, 128, 128, 128, 129, 129, 129, 132, 132, 132, 136, 137, 138 }, aid2 { 2, 86, 100, 4, 107, 120, 64, 65, 70, 71, 77, 176, 78, 179, 78, 80, 81, 87, 90, 94, 105, 106, 109, 110, 111, 112, 117, 122, 127, 130, 134, 135, 60, 63, 65, 64, 67, 147, 66, 71, 152, 70, 75, 160, 72, 81, 164, 80, 85, 174, 82, 90, 180, 84, 181, 182, 87, 89, 189, 92, 106, 200, 94, 99, 201, 98, 105, 212, 101, 109, 213, 102, 117, 223, 110, 114, 224, 112, 115, 225, 122, 123, 240, 111, 241, 242, 113, 245, 246, 119, 131, 247, 121, 133, 248, 127, 129, 252, 130, 255, 256, 131, 257, 258, 133, 259, 260, 131, 261, 136, 138, 262, 134, 263, 264, 133, 266, 135, 267, 268, 137, 138, 61, 64, 139, 62, 140, 141, 63, 142, 143, 144, 145, 66, 68, 146, 69, 70, 148, 149, 150, 151, 73, 153, 154, 72, 74, 155, 78, 156, 157, 76, 158, 159, 77, 80, 161, 79, 162, 163, 83, 165, 84, 166, 167, 82, 86, 168, 169, 170, 171, 172, 173, 87, 88, 175, 177, 178, 183, 184, 185, 91, 94, 186, 92, 93, 187, 188, 95, 190, 96, 97, 191, 111, 192, 193, 194, 195, 196, 197, 198, 199, 100, 110, 202, 107, 112, 203, 204, 205, 103, 105, 206, 104, 109, 207, 108, 208, 209, 116, 210, 211, 113, 214, 215, 119, 216, 217, 120, 219, 118, 122, 218, 117, 124, 220, 121, 221, 222, 125, 226, 227, 228, 229, 230, 231, 232, 233, 126, 127, 234, 235, 236, 237, 130, 238, 239, 128, 243, 244, 134, 249, 250, 132, 135, 251, 136, 253, 254, 137, 265, 269 }, order { single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, double, double, double, double, double, double, double, double, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 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, 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, single } }, stereo { tetrahedral { center 60, above 29, top 61, bottom 64, below 139, parity any, type tetrahedral }, tetrahedral { center 66, above 31, top 65, bottom 68, below 146, parity any, type tetrahedral }, tetrahedral { center 67, above 30, top 69, bottom 70, below 148, parity any, type tetrahedral }, tetrahedral { center 72, above 33, top 71, bottom 74, below 155, parity any, type tetrahedral }, tetrahedral { center 75, above 32, top 77, bottom 80, below 161, parity any, type tetrahedral }, tetrahedral { center 77, above 9, top 75, bottom 83, below 165, parity any, type tetrahedral }, tetrahedral { center 82, above 35, top 81, bottom 86, below 168, parity any, type tetrahedral }, tetrahedral { center 85, above 34, top 87, bottom 88, below 175, parity any, type tetrahedral }, tetrahedral { center 89, above 37, top 91, bottom 94, below 186, parity any, type tetrahedral }, tetrahedral { center 92, above 38, top 90, bottom 95, below 190, parity any, type tetrahedral }, tetrahedral { center 98, above 40, top 100, bottom 110, below 202, parity any, type tetrahedral }, tetrahedral { center 99, above 39, top 107, bottom 112, below 203, parity any, type tetrahedral }, tetrahedral { center 101, above 41, top 103, bottom 105, below 206, parity any, type tetrahedral }, tetrahedral { center 102, above 42, top 104, bottom 109, below 207, parity any, type tetrahedral }, tetrahedral { center 113, above 47, top 106, bottom 120, below 219, parity any, type tetrahedral }, tetrahedral { center 114, above 43, top 118, bottom 122, below 218, parity any, type tetrahedral }, tetrahedral { center 115, above 44, top 117, bottom 124, below 220, parity any, type tetrahedral }, tetrahedral { center 123, above 45, top 126, bottom 127, below 234, parity any, type tetrahedral }, tetrahedral { center 129, above 50, top 132, bottom 135, below 251, 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, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269 }, conformers { { x { { 102266, 10, -4 }, { 9509, 10, 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10, -4 }, { 10087, 10, -4 }, { 16562, 10, -4 }, { -40231, 10, -4 }, { -42626, 10, -4 }, { -34192, 10, -4 }, { -38412, 10, -4 }, { 23432, 10, -4 }, { 27314, 10, -4 }, { -39558, 10, -4 }, { 10433, 10, -4 }, { 6551, 10, -4 }, { -51396, 10, -4 }, { -44616, 10, -4 }, { 42884, 10, -4 }, { 47869, 10, -4 }, { -44361, 10, -4 }, { -51141, 10, -4 }, { -40384, 10, -4 }, { 48622, 10, -4 }, { -6613, 10, -3 }, { -5935, 10, -3 }, { -21541, 10, -4 }, { 65001, 10, -4 }, { 71012, 10, -4 }, { 6463, 10, -3 }, { -59095, 10, -4 }, { -65875, 10, -4 }, { 6927, 10, -3 }, { 71354, 10, -4 }, { 5334, 10, -3 }, { -37752, 10, -4 }, { -2593, 10, -3 }, { 4298, 10, -4 }, { -25193, 10, -4 }, { -77915, 10, -4 }, { -78237, 10, -4 }, { 75769, 10, -4 }, { 84128, 10, -4 }, { 81481, 10, -4 }, { 80369, 10, -4 }, { 91591, 10, -4 }, { 84462, 10, -4 }, { 81776, 10, -4 }, { -2488, 10, -4 }, { 85222, 10, -4 }, { -13686, 10, -4 }, { -14162, 10, -4 }, { 101764, 10, -4 }, { 107582, 10, -4 }, { 101022, 10, -4 }, { 81393, 10, -4 }, { 84164, 10, -4 }, { 92483, 10, -4 }, { -1424, 10, -4 }, { 76861, 10, -4 }, { -7675, 10, -4 }, { 61205, 10, -4 }, { -16066, 10, -4 }, { -9224, 10, -4 }, { 20719, 10, -4 }, { 45602, 10, -4 }, { 23623, 10, -4 }, { 22465, 10, -4 }, { 4382, 10, -3 }, { 46248, 10, -4 }, { 2968, 10, -4 }, { 20318, 10, -4 }, { 66021, 10, -4 }, { 5556, 10, -3 }, { 6861, 10, -4 }, { 802, 10, -3 }, { -27026, 10, -4 }, { 21006, 10, -4 }, { 54635, 10, -4 }, { 29968, 10, -4 }, { 28701, 10, -4 }, { 48678, 10, -4 }, { -28607, 10, -4 }, { 70232, 10, -4 }, { -24421, 10, -4 }, { -25922, 10, -4 }, { 21106, 10, -4 }, { 19947, 10, -4 }, { 38755, 10, -4 }, { 32714, 10, -4 }, { 4164, 10, -3 }, { 42906, 10, -4 }, { -55243, 10, -4 }, { 5194, 10, -3 }, { 43505, 10, -4 }, { 45901, 10, -4 }, { -41793, 10, -4 }, { -40291, 10, -4 }, { -47445, 10, -4 }, { -13322, 10, -4 }, { -7776, 10, -4 }, { -62486, 10, -4 }, { -56457, 10, -4 }, { 25833, 10, -4 }, { 34173, 10, -4 }, { 3488, 10, -4 }, { 2515, 10, -3 }, { -72492, 10, -4 }, { -78521, 10, -4 }, { -76115, 10, -4 }, { -77695, 10, -4 }, { -73509, 10, -4 }, { -75011, 10, -4 }, { -37607, 10, -4 }, { -45729, 10, -4 }, { 9391, 10, -4 }, { 97, 10, -3 }, { 30726, 10, -4 }, { 22398, 10, -4 }, { 25491, 10, -4 }, { -77479, 10, -4 }, { -87533, 10, -4 }, { -89556, 10, -4 }, { -98637, 10, -4 }, { 46912, 10, -4 }, { -101393, 10, -4 }, { -91248, 10, -4 }, { -92276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic }, aid1 { 55, 55, 59, 59, 60, 66, 67, 72, 75, 77, 82, 85, 89, 92, 98, 99, 101, 102, 113, 114, 115, 123, 129, 136 }, aid2 { 136, 138, 137, 138, 61, 68, 69, 74, 80, 9, 86, 88, 91, 95, 110, 107, 103, 104, 47, 118, 124, 126, 132, 137 } } } } } }, 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 { 432, 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 33 }, { 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 31 }, { 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 37 }, { 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 '00000371F07FFE00700000000000000000000000000162C000000000 00000000000000018000001E04100800000D3CE5D606AF9817C99200A80115F77C0000802DB112 A0015181B8700882781E40D9219440000EB602D04021BD1F020C00000000000000000000000000 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 "3-[50-amino-40-[[4-amino-1-[[4-amino-1-[[2-amino-1-(1H-imi dazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]ca rbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxo-ethyl)-34,37-bis(3-guanidinopropyl )-19-(1-hydroxyethyl)-25-isobutyl-7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32 ,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36, 39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic 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-[50-amino-40-[[[5-amino-1-[[5-amino-1-[[1-amino-3-(1H-im idazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopent an-2-yl]amino]-oxomethyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3 -carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylprop yl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia- 3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetr apentacontan-16-yl]propanoic 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-[50-amino-40-[[5-amino-1-[[5-amino-1-[[1-amino-3-(1H< /I>-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dio xopentan-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3- carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropy l)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3 ,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13< /SUP>]tetrapentacontan-16-yl]propanoic 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-[50-amino-40-[[5-amino-1-[[5-amino-1-[[1-amino-3-(1H-imi dazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopenta n-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbami midamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5, 8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15 ,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentaco ntan-16-yl]propanoic 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-[50-azanyl-40-[[5-azanyl-1-[[5-azanyl-1-[[1-azanyl-3-(1H -imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)penta n-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-4-(4-azanylbutyl)-4 7-(2-azanyl-2-oxidanylidene-ethyl)-34,37-bis(3-carbamimidamidopropyl)-19-(1-hy droxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,3 5,38,46,49-tetradecakis(oxidanylidene)-42,43,52,53-tetrathia-3,6,9,15,18,21,24 ,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-y l]propanoic 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 "3-[50-amino-40-[[4-amino-1-[[4-amino-1-[[2-amino-1-(1H-imi dazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-keto-butyl ]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-keto-ethyl)-34,37-bis(3-guanidinopr opyl)-19-(1-hydroxyethyl)-25-isobutyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-t etradecaketo-7,22,31-trimethyl-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,3 3,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propio nic 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/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-13 6-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22 -80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)6 9(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123 )44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72 (51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103 -48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2, 1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133 )(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,1 03,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,11 5,116)(H4,86,87,91)(H4,88,89,92)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YVIIHEKJCKCXOB-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 { -134, 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 "2025.8866089" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C79H131N31O24S4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2027.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CC CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(= O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC (CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CC CC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(= O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC (CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)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 { 102, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2025.8866089" } }, count { heavy-atom 138, atom-chiral 19, atom-chiral-def 0, atom-chiral-undef 19, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }