PC-Compounds ::= { { id { id cid 56924629 }, 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 }, element { cl, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 49, 49, 50, 50, 51, 51, 53, 53, 54, 54, 54, 55, 55, 56, 56, 56, 57, 58, 58, 58, 59, 59, 60, 60, 60, 61, 61, 62, 62, 62, 63, 64, 64, 64, 65, 65, 66, 66, 66, 67, 67, 68, 68, 68, 69, 70, 70, 70, 71, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 77, 77, 77, 78, 78, 78, 80, 80, 81, 81, 82, 82, 82, 83, 84, 84, 85, 85, 85, 87, 87, 87, 88, 88, 89, 89, 90, 90, 91, 91, 91, 92, 92, 92, 93, 94, 94, 96, 96, 96, 97, 97, 97, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 103, 103, 104, 104, 105, 105, 106, 106, 107, 108, 110, 111, 113, 113, 113, 114, 114, 114, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119 }, aid2 { 120, 30, 149, 36, 150, 48, 53, 50, 52, 53, 56, 52, 55, 163, 57, 59, 59, 62, 61, 173, 63, 65, 65, 68, 67, 183, 69, 184, 83, 91, 86, 92, 93, 96, 95, 97, 110, 116, 102, 112, 76, 82, 85, 79, 98, 102, 223, 109, 113, 114, 112, 115, 231, 109, 238, 115, 119, 31, 32, 39, 33, 40, 121, 36, 38, 44, 34, 37, 122, 35, 43, 46, 41, 45, 123, 37, 124, 125, 126, 42, 49, 127, 42, 128, 129, 41, 130, 131, 132, 133, 134, 135, 47, 136, 137, 138, 139, 140, 48, 141, 142, 143, 144, 145, 48, 146, 147, 148, 50, 51, 151, 152, 52, 153, 54, 154, 55, 155, 156, 57, 157, 57, 58, 158, 159, 160, 161, 162, 60, 164, 61, 165, 166, 63, 167, 63, 64, 168, 169, 170, 171, 172, 66, 174, 67, 175, 176, 69, 177, 69, 70, 178, 179, 180, 181, 182, 72, 73, 75, 79, 77, 78, 185, 74, 186, 187, 76, 188, 189, 80, 81, 190, 191, 192, 193, 194, 195, 196, 197, 83, 198, 84, 199, 87, 200, 201, 86, 86, 202, 203, 204, 205, 88, 206, 207, 89, 90, 93, 208, 94, 209, 210, 211, 212, 213, 214, 215, 95, 95, 216, 217, 218, 219, 220, 221, 222, 99, 103, 106, 112, 102, 104, 105, 107, 108, 109, 111, 224, 107, 225, 108, 226, 110, 227, 228, 229, 111, 230, 232, 233, 234, 235, 236, 237, 117, 239, 240, 241, 118, 242, 120, 243, 120, 244 }, order { 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, double, double, single, single, single, triple, 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, 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, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 30, above 2, top 31, bottom 32, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 30, top 33, bottom 40, below 121, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 30, top 38, bottom 36, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 31, top 34, bottom 37, below 122, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 33, top 43, bottom 35, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 34, top 45, bottom 41, below 123, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 3, top 32, bottom 37, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 32, top 49, bottom 42, below 127, parity counterclockwise, type tetrahedral }, tetrahedral { center 48, above 4, top 47, bottom 45, below 148, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 4, top 54, bottom 6, below 154, parity counterclockwise, type tetrahedral }, tetrahedral { center 55, above 8, top 54, bottom 57, below 157, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 6, top 57, bottom 58, below 158, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 9, top 55, bottom 56, below 159, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 9, top 60, bottom 10, below 164, parity counterclockwise, type tetrahedral }, tetrahedral { center 61, above 11, top 60, bottom 63, below 167, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 10, top 63, bottom 64, below 168, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 12, top 61, bottom 62, below 169, parity clockwise, type tetrahedral }, tetrahedral { center 65, above 12, top 66, bottom 13, below 174, parity counterclockwise, type tetrahedral }, tetrahedral { center 67, above 14, top 66, bottom 69, below 177, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 13, top 69, bottom 70, below 178, parity clockwise, type tetrahedral }, tetrahedral { center 69, above 15, top 67, bottom 68, below 179, parity clockwise, type tetrahedral }, tetrahedral { center 71, above 72, top 73, bottom 75, below 79, 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 }, conformers { { x { { 135149, 10, -4 }, { 163182, 10, -4 }, { 154387, 10, -4 }, { 109292, 10, -4 }, { 175591, 10, -4 }, { 100632, 10, -4 }, { 193186, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 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}, { 141294, 10, -4 }, { 273394, 10, -4 }, { 251088, 10, -4 }, { 255074, 10, -4 }, { 27196, 10, -3 }, { 267975, 10, -4 }, { 259749, 10, -4 }, { 263734, 10, -4 }, { 266825, 10, -4 }, { 275294, 10, -4 }, { 277563, 10, -4 }, { 277563, 10, -4 }, { 275294, 10, -4 }, { 266825, 10, -4 }, { 245294, 10, -4 }, { 245294, 10, -4 }, { 268409, 10, -4 }, { 272394, 10, -4 }, { 229094, 10, -4 }, { 286275, 10, -4 }, { 288544, 10, -4 }, { 280075, 10, -4 }, { 289281, 10, -4 }, { 285295, 10, -4 }, { 269145, 10, -4 }, { 297204, 10, -4 }, { 237563, 10, -4 }, { 235294, 10, -4 }, { 226825, 10, -4 }, { 206825, 10, -4 }, { 209094, 10, -4 }, { 217563, 10, -4 }, { 297204, 10, -4 }, { 259654, 10, -4 }, { 265854, 10, -4 }, { 272054, 10, -4 }, { 288735, 10, -4 }, { 297204, 10, -4 }, { 294935, 10, -4 }, { 424, 10, -2 }, { 181, 10, -2 }, { 493, 10, -2 }, { 25, 10, -1 }, { 343, 10, -2 }, { 574, 10, -2 }, { 331, 10, -2 }, { 1, 10, 0 }, { 481, 10, -2 }, { 56569, 10, -4 }, { 543, 10, -2 }, { 45831, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 643, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 631, 10, -2 }, { 793, 10, -2 }, { 793, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 29, 29, 30, 31, 32, 33, 34, 35, 36, 38, 48, 53, 55, 56, 57, 59, 61, 62, 63, 65, 67, 68, 69, 71, 75, 75, 80, 81, 83, 84, 88, 88, 89, 90, 93, 94, 98, 98, 99, 100, 100, 101, 101, 103, 104, 105, 106, 110, 115, 117, 118, 119 }, aid2 { 115, 119, 2, 121, 44, 122, 46, 123, 3, 49, 4, 4, 8, 58, 9, 9, 11, 64, 12, 12, 14, 70, 15, 73, 80, 81, 83, 84, 86, 86, 89, 90, 93, 94, 95, 95, 99, 103, 106, 104, 105, 107, 108, 111, 107, 108, 110, 111, 117, 118, 120, 120 } } } } } }, 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 { 272, 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 25 }, { 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 9 }, { 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 27 }, { 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 '00000371F07FBE000400000000000000000000000001820000003C68 D1A30000000060C1D400001E02100800000F5EF19A273FFE93C81600B80637F77C00828829B527 2009D8213EEED89DB6FAC5FF9BE671AA6DD513CFE9EFFAF8FE8FE040010000024000C080061000 34800180000C000000'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 "N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)be nzoyl]amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4 S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropy ran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-te trahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12, 15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-d imethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pent anenitrile" }, { 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 "N-(5-chloro-2-pyridinyl)-2-[[[4-[dimethylamino(imino)methy l]phenyl]-oxomethyl]amino]-5-methoxybenzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S, 17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-met hyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl ]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradec ahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5 -[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile" }, { 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 "N-(5-chloropyridin-2-yl)-2-[[4-(N,N-d imethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;3-[(3S,5R ,8R,9S,10S,12R,13S,14S,17R)-3 -[(2R,4S,5S,6R)-5-[(2S,4S,5S, 6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl oxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy- 12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydro cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)- 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile" }, { 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 "N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl) benzoyl]amino]-5-methoxybenzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R, 4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]ox y-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydr oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a ]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxy phenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile" }, { 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 "N-(5-chloranylpyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimido yl)phenyl]carbonylamino]-5-methoxy-benzamide;2-(3,4-dimethoxyphenyl)-5-[2-(3,4 -dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile;3-[(3S,5R,8R ,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S ,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxida nyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8 ,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one" }, { 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 "N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylamidino)benzoyl] amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6 R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2- yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahyd ropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16, 17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimetho xyphenyl)-5-[homoveratryl(methyl)amino]-2-isopropyl-valeronitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C41H64O14.C27H38N2O4.C23H22ClN5O3/c1-19-36(47)28( 42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24 -8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46 )49-18-22;1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21 -9-11-23(30-4)25(17-21)32-6;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17( 32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h12,19-21,23-31,33-38,42-45,47-4 8H,6-11,13-18H2,1-5H3;9-12,17-18,20H,8,13-16H2,1-7H3;4-13,25H,1-3H3,(H,27,30)( H,26,28,31)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,3 7-,38-,39+,40+,41+;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NCMFGRQKWTUYOD-HUYWWXLUSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1685.8538817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C91H124ClN7O21" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1687.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5 CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC) (C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC 3=NC=C(C=C3)Cl" }, { 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]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H ]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[ C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(C)C(CCCN(C)CCC1=CC( =C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C =C2)OC)C(=O)NC3=NC=C(C=C3)Cl" }, { 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 { 374, 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 "1685.8538817" } }, count { heavy-atom 120, atom-chiral 22, atom-chiral-def 21, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }