PC-Compounds ::= { { id { id cid 70686566 }, 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 { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 18, 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, 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, 44, 44, 44, 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, 60, 60, 60, 62, 62, 62, 63, 63, 63, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 79, 79, 80, 80, 80, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 89, 89, 91, 91, 91, 93, 93, 93, 94, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 98, 101, 101, 102, 102, 102, 103, 103, 104, 104, 104, 105, 105, 106, 106, 107, 108, 109, 109, 110, 111, 112, 112, 113, 113, 115, 115, 116, 116, 116, 117, 117, 117, 119, 119, 120, 120, 120, 121, 121, 122, 122, 123, 123, 124, 125, 125, 125, 126, 128, 128, 129, 130, 130, 132, 132, 132 }, aid2 { 58, 59, 61, 64, 70, 77, 78, 96, 247, 87, 88, 90, 92, 99, 100, 118, 261, 114, 126, 131, 266, 131, 46, 58, 150, 47, 61, 151, 55, 59, 157, 50, 77, 162, 60, 70, 176, 53, 87, 180, 64, 84, 184, 71, 90, 195, 78, 82, 196, 75, 92, 199, 80, 100, 215, 97, 99, 216, 88, 104, 220, 79, 225, 226, 83, 227, 228, 89, 127, 229, 107, 108, 230, 91, 126, 231, 86, 232, 233, 110, 111, 242, 114, 117, 244, 127, 262, 263, 130, 133, 264, 127, 265, 133, 267, 268, 133, 269, 48, 64, 134, 51, 59, 135, 49, 136, 137, 67, 68, 138, 52, 58, 139, 54, 140, 141, 57, 142, 143, 56, 61, 144, 63, 145, 146, 65, 70, 147, 62, 148, 149, 69, 152, 153, 66, 78, 154, 73, 155, 156, 79, 158, 159, 81, 160, 161, 76, 163, 164, 165, 166, 167, 168, 169, 170, 83, 171, 172, 72, 88, 173, 74, 174, 175, 86, 177, 178, 93, 94, 179, 77, 96, 181, 89, 182, 183, 185, 186, 85, 99, 187, 105, 106, 92, 102, 188, 189, 190, 90, 191, 192, 95, 193, 194, 197, 198, 97, 200, 201, 98, 100, 202, 203, 204, 205, 206, 207, 208, 101, 108, 209, 210, 211, 212, 103, 213, 214, 107, 115, 217, 218, 219, 109, 111, 114, 116, 221, 112, 222, 113, 223, 119, 224, 110, 121, 123, 234, 118, 235, 118, 236, 122, 237, 238, 239, 240, 120, 131, 241, 124, 243, 125, 245, 246, 128, 248, 124, 249, 129, 250, 251, 130, 252, 253, 132, 129, 254, 255, 256, 257, 258, 259, 260 }, order { double, double, double, double, double, double, double, single, single, double, double, double, double, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 46, above 20, top 48, bottom 64, below 134, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 21, top 51, bottom 59, below 135, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 23, top 52, bottom 58, below 139, parity clockwise, type tetrahedral }, tetrahedral { center 53, above 25, top 56, bottom 61, below 144, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 22, top 65, bottom 70, below 147, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 24, top 66, bottom 78, below 154, parity clockwise, type tetrahedral }, tetrahedral { center 71, above 27, top 72, bottom 88, below 173, parity clockwise, type tetrahedral }, tetrahedral { center 75, above 29, top 96, bottom 77, below 181, parity counterclockwise, type tetrahedral }, tetrahedral { center 80, above 30, top 85, bottom 99, below 187, parity clockwise, type tetrahedral }, tetrahedral { center 82, above 28, top 102, bottom 92, below 188, parity counterclockwise, type tetrahedral }, tetrahedral { center 91, above 37, top 98, bottom 100, below 202, parity clockwise, type tetrahedral }, tetrahedral { center 104, above 32, top 116, bottom 114, below 221, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 40, top 120, bottom 131, below 241, 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 }, conformers { { x { { 177953, 10, -4 }, { 73356, 10, -4 }, { 100677, 10, -4 }, { 182639, 10, -4 }, { 68671, 10, -4 }, { 150632, 10, -4 }, { 95991, 10, -4 }, { 150632, 10, -4 }, { 127998, 10, -4 }, { 127998, 10, -4 }, { 155318, 10, -4 }, { 123312, 10, -4 }, { 155318, 10, -4 }, { 182639, 10, -4 }, { 25369, 10, -4 }, { 100677, 10, -4 }, { 208619, 10, -4 }, { 64696, 10, -4 }, { 73356, 10, -4 }, { 199959, 10, -4 }, { 90677, 10, -4 }, { 5135, 10, -3 }, { 160632, 10, -4 }, { 78671, 10, -4 }, { 117998, 10, -4 }, { 172639, 10, -4 }, { 145318, 10, -4 }, { 105991, 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-4 }, { 84218, 10, -4 }, { 29675, 10, -4 }, { 22772, 10, -4 }, { 71949, 10, -4 }, { 77772, 10, -4 }, { 84675, 10, -4 }, { 1949, 10, -4 }, { -106977, 10, -4 }, { -100075, 10, -4 }, { 77649, 10, -4 }, { -68051, 10, -4 }, { -9251, 10, -4 }, { -15325, 10, -4 }, { -22228, 10, -4 }, { 71949, 10, -4 }, { -51402, 10, -4 }, { -51402, 10, -4 }, { -79251, 10, -4 }, { 1949, 10, -4 }, { 33598, 10, -4 }, { 33598, 10, -4 }, { 59099, 10, -4 }, { 59099, 10, -4 }, { -91977, 10, -4 }, { -85075, 10, -4 }, { 60749, 10, -4 }, { -9251, 10, -4 }, { -100325, 10, -4 }, { -107228, 10, -4 }, { 1949, 10, -4 }, { -30075, 10, -4 }, { -36977, 10, -4 }, { -68051, 10, -4 }, { 93849, 10, -4 }, { 100049, 10, -4 }, { 93849, 10, -4 }, { 84218, 10, -4 }, { 75749, 10, -4 }, { 7348, 10, -3 }, { -15075, 10, -4 }, { -21977, 10, -4 }, { -66402, 10, -4 }, { -66402, 10, -4 }, { -62228, 10, -4 }, { -55325, 10, -4 }, { -68051, 10, -4 }, { -79251, 10, -4 }, { 8849, 10, -4 }, { 15049, 10, -4 }, { 8849, 10, -4 }, { 71949, 10, -4 }, { 60749, 10, -4 }, { 26949, 10, -4 }, { 2649, 10, -4 }, { -81033, 10, -4 }, { -58051, 10, -4 }, { -67351, 10, -4 }, { 26949, 10, -4 }, { 17649, 10, -4 }, { -42351, 10, -4 }, { -93801, 10, -4 }, { -82351, 10, -4 }, { -119251, 10, -4 }, { -119251, 10, -4 }, { -66269, 10, -4 }, { 35049, 10, -4 }, { 10749, 10, -4 }, { -107203, 10, -4 }, { 53849, 10, -4 }, { 47649, 10, -4 }, { 53849, 10, -4 }, { 71949, 10, -4 }, { -53502, 10, -4 }, { -113884, 10, -4 }, { 60749, 10, -4 }, { 77772, 10, -4 }, { 84675, 10, -4 }, { -27351, 10, -4 }, { -401, 10, -2 }, { -122601, 10, -4 }, { -33418, 10, -4 }, { -125942, 10, -4 }, { 84926, 10, -4 }, { 78023, 10, -4 }, { -24701, 10, -4 }, { -2136, 10, -3 }, { 92772, 10, -4 }, { 99675, 10, -4 }, { -81521, 10, -4 }, { -79251, 10, -4 }, { -70782, 10, -4 }, { 25749, 10, -4 }, { -33051, 10, -4 }, { -42351, 10, -4 }, { 95749, 10, -4 }, { -18051, 10, -4 }, { 65749, 10, -4 }, { 120049, 10, -4 }, { 110749, 10, -4 }, { 120049, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 36, 36, 39, 39, 46, 47, 50, 53, 55, 60, 71, 75, 80, 81, 81, 82, 91, 95, 95, 101, 101, 103, 103, 104, 105, 106, 107, 109, 109, 110, 112, 113, 115, 117, 119, 121, 122, 123, 128 }, aid2 { 107, 108, 110, 111, 20, 21, 23, 25, 22, 24, 27, 29, 30, 105, 106, 28, 37, 101, 108, 107, 115, 109, 111, 32, 112, 113, 119, 110, 121, 123, 118, 118, 122, 40, 124, 128, 124, 129, 129 } } } } } }, 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 { 38, 10, 2 } }, { 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 24 }, { 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 29 }, { 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 63 }, { 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 C000000000005801FE00001E00100800000D2CE19E063FCEF2C99200A80335F77C00828020B122 2009D9A1BE6C988A76F6C299B394700866F613D8D80798D9E28EA0000000000200004000000000 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)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-( 1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]- 6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]a mino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]- 6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentan oyl]amino]propanoyl]amino]-5-guanidino-pentanoic 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)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-( 1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoet hyl]amino]-6-amino-1-oxohexyl]amino]-6-amino-1-oxohexyl]amino]-3-(4-hydroxyphe nyl)-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino ]-3-hydroxy-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-methyl-1-oxopentyl] amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-5-carb amimidamidopentanoic 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)-2-[[(2S)-2-[[2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2- acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)pro panoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-(4- hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amin o]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]ac etyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoi c 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)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-( 1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]- 6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]ami no]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino ]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentano yl]amino]propanoyl]amino]-5-carbamimidamidopentanoic 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)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[( 2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H -indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-6 -azanyl-hexanoyl]amino]-6-azanyl-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl] amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl ]amino]-6-azanyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-met hyl-pentanoyl]amino]propanoyl]amino]-5-carbamimidamido-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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[ (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-( 1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]- 6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]a mino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]- 6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentan oyl]amino]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/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119) 106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95 )111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124) 64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)6 2(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-5 4-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11 -9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28, 33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,1 16)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,12 6)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-, 51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOXHERJZICPFHJ-OESUGZEZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -32, 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 "1861.04750621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C88H136N26O19" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1862.2" }, { 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)CC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C (CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C (C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C( CC4=CNC5=CC=CC=C54)NC(=O)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](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC (C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O) NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@ H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54) NC(=O)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 { 748, 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 "1861.04750621" } }, count { heavy-atom 133, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }