PC-Compounds ::= { { id { id cid 70687670 }, 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, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288 }, element { o, o, 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, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 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, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 61, 62, 63, 63, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 69, 69, 69, 70, 70, 70, 71, 73, 73, 73, 74, 74, 75, 75, 75, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 82, 82, 84, 84, 85, 85, 86, 86, 87, 87, 87, 88, 88, 88, 89, 89, 89, 90, 90, 90, 91, 91, 91, 93, 93, 94, 94, 95, 95, 95, 96, 96, 96, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 106, 106, 106, 107, 108, 110, 110, 111, 111, 111, 112, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 117, 117, 117, 119, 119, 119, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 125, 125, 125, 126, 126, 126, 127, 127, 128, 128, 128, 129, 129, 129, 130, 130, 130, 131, 133, 133, 133, 135, 135, 135, 137, 137, 137, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141 }, aid2 { 59, 60, 61, 62, 68, 71, 72, 77, 192, 76, 81, 84, 213, 83, 92, 98, 236, 97, 108, 109, 118, 120, 132, 134, 136, 142, 144, 288, 143, 144, 51, 56, 62, 52, 58, 61, 59, 63, 162, 60, 65, 164, 64, 71, 168, 68, 73, 175, 74, 81, 182, 72, 183, 184, 76, 78, 186, 82, 92, 200, 83, 89, 201, 97, 100, 212, 90, 108, 214, 105, 107, 229, 109, 117, 238, 110, 118, 239, 111, 120, 240, 112, 132, 244, 126, 136, 267, 130, 142, 272, 134, 139, 273, 124, 282, 283, 138, 284, 285, 143, 286, 287, 53, 59, 145, 54, 60, 146, 55, 147, 148, 57, 149, 150, 56, 151, 152, 153, 154, 58, 155, 156, 157, 158, 63, 64, 159, 160, 67, 161, 66, 68, 163, 69, 70, 165, 72, 166, 167, 169, 170, 171, 172, 173, 174, 74, 75, 76, 176, 77, 177, 79, 178, 179, 180, 181, 80, 83, 185, 85, 86, 87, 88, 187, 82, 84, 188, 95, 189, 93, 190, 94, 191, 193, 194, 195, 196, 197, 198, 91, 97, 199, 92, 96, 202, 99, 203, 204, 98, 205, 98, 206, 207, 208, 209, 103, 104, 210, 102, 105, 101, 109, 211, 106, 215, 216, 107, 116, 217, 218, 219, 220, 221, 222, 223, 115, 224, 225, 121, 110, 122, 226, 113, 118, 227, 114, 120, 228, 119, 230, 231, 128, 129, 232, 124, 233, 234, 127, 235, 123, 134, 237, 125, 241, 242, 131, 243, 245, 246, 247, 135, 248, 249, 250, 251, 138, 252, 253, 132, 137, 254, 131, 255, 256, 257, 258, 259, 260, 261, 133, 136, 262, 263, 140, 141, 264, 143, 265, 266, 144, 268, 269, 270, 271, 142, 274, 275, 276, 277, 278, 279, 280, 281 }, order { double, double, double, double, double, double, double, single, single, double, double, single, single, double, double, single, single, double, double, double, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, 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, 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 } }, stereo { tetrahedral { center 51, above 27, top 53, bottom 59, below 145, parity clockwise, type tetrahedral }, tetrahedral { center 52, above 28, top 54, bottom 60, below 146, parity clockwise, type tetrahedral }, tetrahedral { center 64, above 31, top 67, bottom 62, below 161, parity counterclockwise, type tetrahedral }, tetrahedral { center 65, above 30, top 66, bottom 68, below 163, parity clockwise, type tetrahedral }, tetrahedral { center 73, above 32, top 75, bottom 76, below 176, parity clockwise, type tetrahedral }, tetrahedral { center 74, above 33, top 77, bottom 71, below 177, parity counterclockwise, type tetrahedral }, tetrahedral { center 78, above 35, top 80, bottom 83, below 185, parity clockwise, type tetrahedral }, tetrahedral { center 82, above 36, top 84, bottom 81, below 188, parity counterclockwise, type tetrahedral }, tetrahedral { center 84, above 11, top 82, bottom 95, below 189, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 37, top 91, bottom 97, below 199, parity clockwise, type tetrahedral }, tetrahedral { center 90, above 39, top 96, bottom 92, below 202, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 38, top 101, bottom 109, below 211, parity clockwise, type tetrahedral }, tetrahedral { center 110, above 42, top 122, bottom 108, below 226, parity counterclockwise, type tetrahedral }, tetrahedral { center 111, above 43, top 113, bottom 118, below 227, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 44, top 114, bottom 120, below 228, parity clockwise, type tetrahedral }, tetrahedral { center 117, above 41, top 123, bottom 134, below 237, parity clockwise, type tetrahedral }, tetrahedral { center 126, above 45, top 137, bottom 132, below 254, parity counterclockwise, type tetrahedral }, tetrahedral { center 130, above 46, top 133, bottom 136, below 262, parity clockwise, 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, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288 }, conformers { { x { { 223225, 10, -4 }, { 165675, 10, -4 }, { 197049, 10, -4 }, { 241367, 10, -4 }, { 132505, 10, -4 }, { 24951, 10, -3 }, { 25043, 10, -3 }, { 254576, 10, -4 }, { 101132, 10, -4 }, { 246771, 10, -4 }, { 245103, 10, -4 }, { 74955, 10, -4 }, { 233447, 10, -4 }, { 13574, 10, -3 }, { 56813, 10, -4 }, { 210981, 10, -4 }, { 4867, 10, -3 }, { 181808, 10, -4 }, { 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10, -4 }, { 11176, 10, -4 }, { -88024, 10, -4 }, { -91875, 10, -4 }, { -83998, 10, -4 }, { -6855, 10, -3 }, { -73447, 10, -4 }, { -8072, 10, -3 }, { -51978, 10, -4 }, { 43217, 10, -4 }, { -57991, 10, -4 }, { 63321, 10, -4 }, { -45122, 10, -4 }, { -52024, 10, -4 }, { -107481, 10, -4 }, { -124715, 10, -4 }, { 23623, 10, -4 }, { 24468, 10, -4 }, { 33195, 10, -4 }, { 67434, 10, -4 }, { -23203, 10, -4 }, { -29511, 10, -4 }, { 46804, 10, -4 }, { 68937, 10, -4 }, { -13684, 10, -4 }, { -18919, 10, -4 }, { 74377, 10, -4 }, { 79472, 10, -4 }, { 72336, 10, -4 }, { 5418, 10, -3 }, { 57812, 10, -4 }, { 65793, 10, -4 }, { -64858, 10, -4 }, { -3554, 10, -3 }, { -30306, 10, -4 }, { 82747, 10, -4 }, { 93145, 10, -4 }, { 93388, 10, -4 }, { -81249, 10, -4 }, { 95374, 10, -4 }, { 102981, 10, -4 }, { 10575, 10, -3 }, { -25059, 10, -4 }, { -30294, 10, -4 }, { -58828, 10, -4 }, { -131233, 10, -4 }, { 8026, 10, -4 }, { 2106, 10, -4 }, { 87125, 10, -4 }, { 9581, 10, -3 }, { 106918, 10, -4 }, { 99311, 10, -4 }, { -89625, 10, -4 }, { 94052, 10, -4 }, { 82031, 10, -4 }, { 90559, 10, -4 }, { 88524, 10, -4 }, { 19175, 10, -4 }, { 16176, 10, -4 }, { -46916, 10, -4 }, { -41681, 10, -4 }, { 120439, 10, -4 }, { 114575, 10, -4 }, { 8345, 10, -3 }, { -70886, 10, -4 }, { 109282, 10, -4 }, { 106095, 10, -4 }, { 97926, 10, -4 }, { 100514, 10, -4 }, { 109181, 10, -4 }, { 110505, 10, -4 }, { 64407, 10, -4 }, { -86285, 10, -4 }, { 76105, 10, -4 }, { -517, 10, -4 }, { 2483, 10, -4 }, { 8204, 10, -3 }, { 92194, 10, -4 }, { 96735, 10, -4 }, { 111127, 10, -4 }, { 116991, 10, -4 }, { 61077, 10, -4 }, { 33434, 10, -4 }, { 45669, 10, -4 }, { 37618, 10, -4 }, { 75216, 10, -4 }, { 67684, 10, -4 }, { 63195, 10, -4 }, { 79596, 10, -4 }, { 87249, 10, -4 }, { 8297, 10, -3 }, { -37958, 10, -4 }, { -48498, 10, -4 }, { 128885, 10, -4 }, { 131233, 10, -4 }, { 16874, 10, -4 }, { 20914, 10, -4 }, { 105526, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, aromatic, wedge-up, aromatic, wedge-up, aromatic, wedge-up }, aid1 { 40, 40, 51, 52, 64, 65, 73, 74, 78, 79, 79, 82, 84, 85, 86, 89, 90, 93, 94, 99, 99, 100, 102, 102, 107, 110, 111, 112, 116, 117, 121, 126, 127, 130 }, aid2 { 105, 107, 145, 146, 67, 66, 75, 77, 80, 85, 86, 188, 11, 93, 94, 91, 96, 98, 98, 102, 105, 101, 107, 116, 121, 122, 113, 114, 127, 123, 131, 137, 131, 133 } } } } } }, 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 { 448, 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 28 }, { 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 26 }, { 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 26 }, { 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 '00000371F07FFE00000000000000000000000000000162C580003060 0000000000005801F400001E00100800000D3CE19E063ECEF3C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFCBE08EA0000000000200004000000000 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-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S ,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxo-ethyl)-42-(3-amino-3-o xo-propyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)me thyl]-48-(1H-indol-3-ylmethyl)-21,30,36,51,57-pentaisopropyl-24-methyl-2,5,11, 14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-1,4,10,13,16,19,22 ,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexaco ntan-33-yl]acetic 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-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S ,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-ox opropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth yl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44 ,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19, 22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexa contan-33-yl]acetic 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-[(6S,12S,15S,18S,21S, 24S,27S,30S,33S,36S,42S,45S,4 8S,51S,54S,57S,60S)-27,45-bis(4-aminobutyl) -12-(2-amino-2-oxoethyl)-42-(3-amino-3-oxopropyl)-18-[(1R)-1-hydroxyeth yl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)methyl]-48-(1H-indol-3-ylme thyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadec aoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43 ,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl ]acetic 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-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S ,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-oxoethyl)-42-(3-amino-3-ox opropyl)-18-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth yl]-48-(1H-indol-3-ylmethyl)-24-methyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44 ,47,50,53,56,59-nonadecaoxo-21,30,36,51,57-penta(propan-2-yl)-1,4,10,13,16,19, 22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexa contan-33-yl]acetic 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-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S ,54S,57S,60S)-27,45-bis(4-azanylbutyl)-12-(2-azanyl-2-oxidanylidene-ethyl)-42- (3-azanyl-3-oxidanylidene-propyl)-15-(hydroxymethyl)-54-[(4-hydroxyphenyl)meth yl]-48-(1H-indol-3-ylmethyl)-24-methyl-18-[(1R)-1-oxidanylethyl]-2,5,11,14,17, 20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecakis(oxidanylidene)-21,30,36, 51,57-penta(propan-2-yl)-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,5 8-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]ethanoic 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-[(6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42S,45S,48S,51S ,54S,57S,60S)-27,45-bis(4-aminobutyl)-12-(2-amino-2-keto-ethyl)-42-(3-amino-3- keto-propyl)-54-(4-hydroxybenzyl)-18-[(1R)-1-hydroxyethyl]-48-(1H-indol-3-ylme thyl)-21,30,36,51,57-pentaisopropyl-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47 ,50,53,56,59-nonadecaketo-24-methyl-15-methylol-1,4,10,13,16,19,22,25,28,31,34 ,37,40,43,46,49,52,55,58-nonadecazatricyclo[58.3.0.06,10]trihexacontan-33-yl]a cetic 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/C94H144N24O26/c1-45(2)72-88(138)108-62(40-71(126) 127)84(134)114-73(46(3)4)89(139)105-57(23-15-17-33-95)80(130)102-50(11)78(128) 112-76(49(9)10)92(142)116-77(51(12)120)93(143)110-64(44-119)85(135)109-63(39-6 8(98)123)94(144)118-36-20-25-65(118)86(136)101-43-70(125)117-35-19-26-66(117)8 7(137)115-75(48(7)8)91(141)106-60(37-52-27-29-54(121)30-28-52)83(133)113-74(47 (5)6)90(140)107-61(38-53-41-99-56-22-14-13-21-55(53)56)82(132)103-58(24-16-18- 34-96)81(131)104-59(31-32-67(97)122)79(129)100-42-69(124)111-72/h13-14,21-22,2 7-30,41,45-51,57-66,72-77,99,119-121H,15-20,23-26,31-40,42-44,95-96H2,1-12H3,( H2,97,122)(H2,98,123)(H,100,129)(H,101,136)(H,102,130)(H,103,132)(H,104,131)(H ,105,139)(H,106,141)(H,107,140)(H,108,138)(H,109,135)(H,110,143)(H,111,124)(H, 112,128)(H,113,133)(H,114,134)(H,115,137)(H,116,142)(H,126,127)/t50-,51+,57-,5 8-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UTMSAUDGKHSMIA-HNOQFYFQSA-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 "2026.0717156" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C94H144N24O26" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2026.3" }, { 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(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O )N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC (C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC= CC=C54)C(C)C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)C(C)O)C(C)C" }, { 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]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(= O)N2CCC[C@H]2C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N [C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O) N[C@H](C(=O)N1)CCCCN)C(C)C)CC(=O)O)C(C)C)CCC(=O)N)CCCCN)CC4=CNC5=CC=CC=C54)C(C )C)CC6=CC=C(C=C6)O)C(C)C)CC(=O)N)CO)[C@@H](C)O)C(C)C" }, { 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 { 787, 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 "2025.0683608" } }, count { heavy-atom 144, atom-chiral 18, atom-chiral-def 18, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }