PC-Compounds ::= { { id { id cid 56842192 }, 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 { cl, cl, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 35, 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, 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, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 64, 64, 65, 65, 65, 67, 67, 67, 70, 70, 70, 71, 71, 71, 72, 72, 72, 74, 74, 74, 75, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 82, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 88, 89, 89, 90, 90, 90, 92, 92, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 102, 103, 103, 103, 105, 105, 105, 108, 108, 108, 109, 109, 109, 110, 110, 113, 113, 113, 114, 114, 114, 116, 116, 116, 117, 117, 117, 118, 118, 119, 119, 120, 120, 122, 122, 123, 123, 125, 125, 125, 126, 126, 129, 129, 129, 130, 130, 130, 131, 131, 133, 133, 134, 134, 134, 135, 135, 136, 136, 138, 138, 138, 139, 139, 140, 140, 142, 142, 142, 143, 143, 144, 144, 145, 145, 146, 146, 146, 147, 147, 148, 148, 149, 149, 150, 150, 151, 151, 152, 153, 154, 154, 155, 155, 157, 157, 159, 159, 160, 160, 161, 161, 162, 162, 163, 166 }, aid2 { 152, 153, 66, 68, 73, 77, 222, 81, 87, 88, 110, 128, 98, 265, 97, 107, 273, 104, 106, 111, 112, 115, 123, 289, 121, 124, 127, 128, 132, 141, 298, 137, 156, 301, 158, 302, 164, 303, 165, 304, 163, 167, 305, 167, 306, 307, 63, 68, 175, 61, 69, 64, 69, 178, 65, 73, 181, 66, 71, 182, 69, 194, 195, 72, 88, 196, 81, 86, 201, 80, 91, 200, 74, 91, 75, 106, 207, 78, 104, 212, 87, 96, 220, 89, 111, 225, 97, 105, 236, 91, 238, 239, 104, 115, 244, 112, 116, 247, 108, 124, 250, 125, 127, 132, 117, 121, 254, 109, 137, 256, 114, 132, 257, 106, 263, 264, 134, 163, 288, 151, 299, 300, 62, 64, 168, 63, 169, 170, 66, 171, 172, 173, 67, 68, 174, 70, 176, 177, 75, 179, 180, 79, 81, 183, 73, 77, 184, 76, 80, 185, 186, 187, 78, 188, 189, 85, 190, 87, 191, 92, 93, 192, 193, 83, 90, 95, 197, 84, 198, 199, 94, 202, 203, 204, 205, 206, 97, 98, 208, 89, 99, 209, 103, 210, 211, 100, 213, 101, 214, 102, 215, 216, 217, 218, 219, 112, 113, 221, 223, 224, 119, 120, 107, 226, 107, 227, 126, 228, 229, 230, 231, 232, 115, 118, 233, 111, 122, 234, 110, 121, 235, 129, 237, 240, 241, 242, 123, 124, 243, 128, 131, 245, 127, 133, 246, 139, 140, 135, 248, 136, 249, 143, 144, 142, 251, 130, 252, 253, 145, 255, 258, 259, 260, 138, 261, 262, 149, 150, 147, 148, 137, 146, 266, 141, 267, 141, 268, 151, 269, 270, 153, 271, 152, 272, 274, 275, 276, 154, 277, 155, 278, 157, 279, 167, 280, 281, 159, 282, 160, 283, 161, 284, 162, 285, 286, 287, 156, 156, 158, 290, 158, 291, 166, 292, 164, 293, 164, 294, 165, 295, 165, 296, 166, 297 }, order { single, single, double, double, double, single, single, double, double, double, single, single, single, single, double, single, single, double, double, double, double, double, single, single, double, double, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 61, above 36, top 62, bottom 64, below 168, parity any, type tetrahedral }, tetrahedral { center 63, above 35, top 62, bottom 66, below 171, parity any, type tetrahedral }, tetrahedral { center 65, above 38, top 67, bottom 68, below 174, parity any, type tetrahedral }, tetrahedral { center 71, above 39, top 79, bottom 81, below 183, parity any, type tetrahedral }, tetrahedral { center 72, above 41, top 73, bottom 77, below 184, parity any, type tetrahedral }, tetrahedral { center 74, above 44, top 76, bottom 80, below 185, parity any, type tetrahedral }, tetrahedral { center 77, above 6, top 72, bottom 85, below 190, parity any, type tetrahedral }, tetrahedral { center 78, above 46, top 76, bottom 87, below 191, parity any, type tetrahedral }, tetrahedral { center 82, above 83, top 90, bottom 95, below 197, parity any, type tetrahedral }, tetrahedral { center 86, above 42, top 97, bottom 98, below 208, parity any, type tetrahedral }, tetrahedral { center 89, above 48, top 88, bottom 99, below 209, parity any, type tetrahedral }, tetrahedral { center 96, above 47, top 112, bottom 113, below 221, parity any, type tetrahedral }, tetrahedral { center 105, above 49, top 115, bottom 118, below 233, parity any, type tetrahedral }, tetrahedral { center 108, above 53, top 111, bottom 122, below 234, parity any, type tetrahedral }, tetrahedral { center 109, above 56, top 110, bottom 121, below 235, parity any, type tetrahedral }, tetrahedral { center 110, above 10, top 109, bottom 129, below 237, parity any, type tetrahedral }, tetrahedral { center 114, above 57, top 123, bottom 124, below 243, parity any, type tetrahedral }, tetrahedral { center 116, above 52, top 128, bottom 131, below 245, parity any, type tetrahedral }, tetrahedral { center 117, above 55, top 127, bottom 133, below 246, parity any, type tetrahedral }, tetrahedral { center 123, above 19, top 114, bottom 142, below 251, parity any, type tetrahedral }, tetrahedral { center 134, above 59, top 137, bottom 146, below 266, parity any, type tetrahedral }, planar { left 126, ltop 102, lbottom 255, right 145, rtop 279, rbottom 157, parity opposite, type planar }, planar { left 157, ltop 145, lbottom 292, right 166, rtop 297, rbottom 163, parity opposite, type planar } }, 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 }, conformers { { x { { 79994, 10, -4 }, { 110912, 10, -4 }, { 190771, 10, -4 }, { 214272, 10, -4 }, { 226422, 10, -4 }, { 232843, 10, -4 }, { 159648, 10, -4 }, { 61696, 10, -4 }, { 225292, 10, -4 }, { 82479, 10, -4 }, { 145384, 10, -4 }, { 125843, 10, -4 }, { 180422, 10, -4 }, { 77943, 10, -4 }, { 255113, 10, -4 }, { 211062, 10, -4 }, { 58313, 10, -4 }, { 9472, 10, -3 }, { 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aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 61, 63, 65, 71, 72, 74, 77, 78, 79, 79, 82, 86, 89, 92, 93, 96, 99, 99, 100, 101, 105, 108, 109, 110, 114, 116, 117, 118, 118, 119, 120, 122, 122, 123, 131, 131, 133, 133, 134, 135, 136, 139, 140, 143, 144, 147, 148, 149, 150, 152, 153, 154, 155, 159, 160, 161, 162 }, aid2 { 62, 62, 67, 79, 73, 76, 6, 76, 92, 93, 95, 98, 99, 100, 101, 113, 119, 120, 107, 107, 118, 122, 56, 129, 124, 131, 133, 139, 140, 135, 136, 143, 144, 19, 149, 150, 147, 148, 146, 141, 141, 153, 152, 154, 155, 159, 160, 161, 162, 156, 156, 158, 158, 164, 164, 165, 165 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 528, 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 "2021.10.14" }, value ival 35 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 34 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 34 }, { 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 "2021.10.14" }, value binary '00000371F07FFE000600000000000000000000000001020000003060 C1830000000000015400001E02100800000D3EE19826330E83C00600A80221D23C008200012025 400988818E0FC88A763E83DF339770086EF733989987BFD9E38E20000020008008004000004001 001000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imi dazol-4-yl)methyl]-14-(3,5-dichloro-4-hydroxy-phenyl)-29,38-bis(1-hydroxyethyl )-17-(hydroxymethyl)-3,20,32,35,43-pentakis(4-hydroxyphenyl)-6,47-dimethyl-2,5 ,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadecaoxo-26-(3-ureidopropyl)-1-ox a-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatetracont-46 -yl]amino]-3-[[(2E,4E)-10-methyldodeca-2,4-dienoyl]amino]-4-oxo-butanoic acid;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imi dazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hydroxyphe nyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-pentakis(4-hyd roxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadec aoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatet racont-46-yl]amino]-3-[[(2E,4E)-10-methyl-1-oxododeca-2,4-dienyl]amino]-4-oxob utanoic acid;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H< /I>-imidazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hyd roxyphenyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-pentaki s(4-hydroxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45- hexadecaoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloh eptatetracont-46-yl]amino]-3-[[(2E,4E)-10-methyldodeca-2,4-dieno yl]amino]-4-oxobutanoic acid;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imi dazol-4-yl)methyl]-26-[3-(carbamoylamino)propyl]-14-(3,5-dichloro-4-hydroxyphe nyl)-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43-pentakis(4-hyd roxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-hexadec aoxo-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatet racont-46-yl]amino]-3-[[(2E,4E)-10-methyldodeca-2,4-dienoyl]amino]-4-oxobutano ic acid;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[26-[3-(aminocarbonylamino)propyl]-41-(4-azanylbutyl)-9 ,23-bis[(2-azanyl-4,5-dihydro-1H-imidazol-4-yl)methyl]-14-[3,5-bis(chloranyl)- 4-oxidanyl-phenyl]-29,38-bis(1-hydroxyethyl)-17-(hydroxymethyl)-3,20,32,35,43- pentakis(4-hydroxyphenyl)-6,47-dimethyl-2,5,8,11,13,16,19,22,25,28,31,34,37,40 ,42,45-hexadecakis(oxidanylidene)-1-oxa-4,7,10,12,15,18,21,24,27,30,33,36,39,4 1,44-pentadecazacycloheptatetracont-46-yl]amino]-3-[[(2E,4E)-10-methyldodeca-2 ,4-dienoyl]amino]-4-oxidanylidene-butanoic acid;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[41-(4-aminobutyl)-9,23-bis[(2-amino-2-imidazolin-4-yl) methyl]-14-(3,5-dichloro-4-hydroxy-phenyl)-29,38-bis(1-hydroxyethyl)-3,20,32,3 5,43-pentakis(4-hydroxyphenyl)-2,5,8,11,13,16,19,22,25,28,31,34,37,40,42,45-he xadecaketo-6,47-dimethyl-17-methylol-26-(3-ureidopropyl)-1-oxa-4,7,10,12,15,18 ,21,24,27,30,33,36,39,41,44-pentadecazacycloheptatetracont-46-yl]amino]-4-keto -3-[[(2E,4E)-10-methyldodeca-2,4-dienoyl]amino]butyric acid;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C107H138Cl2N26O31.H2O/c1-7-51(2)17-12-10-8-9-11-1 3-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68 (143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-10 6(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123 -97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62) 122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57 -22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54 (5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(14 2)37-27-59;/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,1 2,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H ,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H, 131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,1 13,114,163)(H2,124,134,160,164);1H2/b11-9+,19-13+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NJCUSQKMYNTYOW-MWUYRYRWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2371.9537566" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C107H140Cl2N26O32" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2373.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C( NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C( NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=CC=C (C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl )CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)CCCC/C=C/C=C/C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O )C(NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O )C(NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=C C=C(C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O )Cl)CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 915, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "2370.9504018" } }, count { heavy-atom 167, atom-chiral 21, atom-chiral-def 0, atom-chiral-undef 21, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 1001 } } }