PC-Compounds ::= { { id { id cid 70685720 }, 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, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307 }, 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, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 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, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 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, 56, 57, 57, 57, 58, 58, 59, 60, 60, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 68, 68, 68, 70, 70, 70, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 81, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 88, 88, 90, 91, 91, 92, 92, 92, 94, 94, 95, 95, 95, 96, 96, 96, 97, 97, 97, 98, 98, 98, 99, 99, 99, 101, 101, 101, 102, 102, 103, 103, 103, 104, 104, 104, 105, 105, 107, 107, 108, 108, 110, 110, 110, 111, 111, 111, 112, 113, 113, 113, 114, 115, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 122, 122, 124, 125, 125, 126, 126, 126, 128, 129, 129, 130, 130, 131, 131, 131, 132, 132, 134, 134, 135, 135, 136, 138, 138, 138, 139, 139, 139, 140, 142, 142, 142, 143, 143, 145, 146, 146, 147, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 152 }, aid2 { 59, 61, 67, 69, 77, 82, 90, 93, 100, 106, 114, 121, 127, 282, 127, 128, 133, 137, 141, 296, 140, 141, 144, 298, 144, 145, 153, 307, 55, 58, 59, 61, 63, 164, 60, 67, 166, 66, 77, 179, 69, 73, 181, 71, 89, 82, 86, 198, 79, 90, 206, 81, 211, 212, 93, 97, 222, 91, 100, 223, 89, 225, 226, 89, 227, 228, 94, 109, 99, 114, 241, 106, 113, 242, 102, 249, 250, 112, 115, 254, 105, 123, 109, 261, 262, 109, 263, 264, 116, 128, 265, 121, 126, 268, 123, 272, 273, 123, 274, 275, 133, 138, 283, 132, 140, 286, 137, 289, 290, 143, 145, 295, 146, 301, 302, 56, 61, 154, 57, 155, 156, 58, 157, 158, 159, 160, 60, 62, 161, 64, 162, 163, 65, 69, 165, 71, 167, 168, 70, 169, 170, 67, 68, 171, 72, 75, 172, 74, 173, 174, 175, 176, 80, 177, 178, 76, 82, 180, 81, 182, 183, 184, 185, 186, 78, 187, 188, 79, 84, 85, 189, 83, 190, 191, 192, 193, 194, 195, 87, 196, 197, 199, 200, 201, 202, 203, 204, 88, 93, 205, 94, 207, 208, 92, 209, 210, 91, 95, 213, 96, 214, 215, 216, 217, 98, 218, 219, 102, 220, 221, 101, 106, 224, 105, 229, 230, 100, 103, 231, 107, 232, 233, 234, 235, 104, 236, 237, 110, 111, 238, 239, 240, 108, 112, 115, 117, 243, 244, 245, 246, 247, 248, 251, 118, 121, 252, 116, 120, 119, 253, 122, 255, 127, 256, 257, 125, 258, 259, 124, 260, 124, 266, 267, 129, 130, 131, 133, 269, 132, 134, 270, 135, 271, 137, 276, 277, 278, 279, 136, 280, 136, 281, 284, 139, 141, 285, 142, 287, 288, 143, 144, 291, 292, 293, 294, 146, 147, 297, 148, 299, 300, 149, 150, 151, 303, 152, 304, 153, 305, 153, 306 }, order { double, double, double, double, double, double, double, double, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, double, double, 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, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 55, above 25, top 56, bottom 61, below 154, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 27, top 62, bottom 59, below 161, parity counterclockwise, type tetrahedral }, tetrahedral { center 63, above 26, top 65, bottom 69, below 165, parity clockwise, type tetrahedral }, tetrahedral { center 66, above 28, top 68, bottom 67, below 171, parity counterclockwise, type tetrahedral }, tetrahedral { center 68, above 66, top 75, bottom 72, below 172, parity counterclockwise, type tetrahedral }, tetrahedral { center 73, above 29, top 76, bottom 82, below 180, parity clockwise, type tetrahedral }, tetrahedral { center 79, above 32, top 83, bottom 77, below 190, parity counterclockwise, type tetrahedral }, tetrahedral { center 86, above 31, top 88, bottom 93, below 205, parity clockwise, type tetrahedral }, tetrahedral { center 91, above 35, top 95, bottom 90, below 213, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 34, top 101, bottom 106, below 224, parity clockwise, type tetrahedral }, tetrahedral { center 99, above 39, top 103, bottom 100, below 231, parity counterclockwise, type tetrahedral }, tetrahedral { center 113, above 40, top 118, bottom 121, below 252, parity clockwise, type tetrahedral }, tetrahedral { center 116, above 46, top 119, bottom 114, below 253, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 47, top 131, bottom 133, below 269, parity clockwise, type tetrahedral }, tetrahedral { center 138, above 50, top 139, bottom 141, below 285, parity clockwise, type tetrahedral }, tetrahedral { center 146, above 54, top 147, bottom 145, below 297, 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, 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, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307 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103874, 10, -4 }, { 82194, 10, -4 }, { 10888, 10, -3 }, { 105279, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 42, 42, 55, 60, 63, 66, 68, 73, 79, 86, 91, 97, 99, 107, 107, 108, 108, 113, 115, 116, 117, 120, 122, 125, 125, 126, 129, 130, 134, 135, 138, 146, 148, 148, 149, 150, 151, 152 }, aid2 { 112, 115, 61, 27, 26, 28, 75, 29, 32, 31, 35, 34, 39, 108, 112, 115, 117, 40, 120, 46, 122, 124, 124, 129, 130, 47, 134, 135, 136, 136, 50, 54, 149, 150, 151, 152, 153, 153 } } } } } }, 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 { 464, 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 30 }, { 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 30 }, { 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 71 }, { 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 '00000371F07FFE00000000000000000000000000000162C000003060 C000000000005801F400001E00100800000D2CC19E043FCEF3C99200A80335F77C008280213122 2008D9A1BE6C980A66FAC2D1B394700866D611D8D807BFEFE08EA0000000000200004000000000 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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2 -[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl ]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-gua nidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino] -5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methyl-p entanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-pro panoyl]amino]-4-oxo-butanoyl]amino]pentanedioic 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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2 -[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1 -oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxop entyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylid eneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylidene amino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-4-methy l-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3- carboxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]pentanedioic 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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2 S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[ (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hy droxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino ]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diam inomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethyl ideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpent anoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic 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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2 -[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl ]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diam inomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amin o]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2 -carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H- indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]pent anedioic 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)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl -2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[ [(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]etha noylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5 -[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino] pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pent anoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]h exanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-bu tanoyl]amino]-4-oxidanylidene-butanoyl]amino]pentanedioic 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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2 -[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2 S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl ]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-gua nidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino] -5-guanidino-pentanoyl]prolyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]h exanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-4- keto-butanoyl]amino]glutaric 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/C99H154N30O24/c1-7-55(6)81(128-86(142)66(28-18-40 -111-98(106)107)117-83(139)65(27-17-39-110-97(104)105)119-88(144)70(44-54(4)5) 124-89(145)71(46-56-21-9-8-10-22-56)116-78(133)52-114-77(132)51-115-82(138)61( 102)45-57-31-33-59(130)34-32-57)94(150)121-67(29-19-41-112-99(108)109)95(151)1 29-42-20-30-75(129)93(149)120-64(26-14-16-38-101)85(141)123-69(43-53(2)3)87(14 3)118-63(25-13-15-37-100)84(140)125-72(47-58-50-113-62-24-12-11-23-60(58)62)90 (146)127-74(49-80(136)137)92(148)126-73(48-76(103)131)91(147)122-68(96(152)153 )35-36-79(134)135/h8-12,21-24,31-34,50,53-55,61,63-75,81,113,130H,7,13-20,25-3 0,35-49,51-52,100-102H2,1-6H3,(H2,103,131)(H,114,132)(H,115,138)(H,116,133)(H, 117,139)(H,118,143)(H,119,144)(H,120,149)(H,121,150)(H,122,147)(H,123,141)(H,1 24,145)(H,125,140)(H,126,148)(H,127,146)(H,128,142)(H,134,135)(H,136,137)(H,15 2,153)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t55-,61-,63-,64-,65-,66 -,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SNYRSILPNZIHHZ-FIXZTSJVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -106, 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 "2148.1785807" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C99H154N30O24" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2148.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O) NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC( =O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC( C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)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@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C (=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3 =CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(= O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@ H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)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 { 919, 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 "2147.1752259" } }, count { heavy-atom 153, atom-chiral 16, atom-chiral-def 16, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }