PC-Compounds ::= { { id { id cid 492171 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 17, value -1 }, { aid 23, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 48, 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, 64, 64, 65, 65, 67, 67, 68, 70, 71, 72, 73, 73, 73 }, aid2 { 69, 71, 24, 31, 27, 34, 26, 102, 31, 46, 34, 45, 47, 49, 36, 61, 35, 130, 40, 131, 42, 132, 44, 133, 49, 63, 70, 66, 70, 23, 23, 37, 41, 55, 38, 58, 59, 66, 69, 150, 69, 72, 71, 25, 26, 74, 27, 32, 75, 28, 33, 30, 76, 29, 77, 78, 37, 48, 79, 49, 50, 80, 35, 81, 82, 83, 84, 85, 86, 87, 39, 88, 38, 89, 39, 40, 51, 90, 91, 43, 92, 93, 94, 45, 95, 44, 52, 96, 44, 47, 53, 46, 97, 98, 99, 56, 100, 57, 101, 54, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 60, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 63, 64, 66, 65, 67, 146, 68, 147, 68, 148, 149, 73, 72, 151, 152, 153, 154 }, order { 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, double, double, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 2, top 26, bottom 25, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 32, bottom 27, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 28, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 25, bottom 30, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 28, top 48, bottom 37, below 79, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 27, top 50, bottom 49, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 2, top 35, bottom 5, below 81, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 3, top 39, bottom 6, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 9, top 31, bottom 38, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 8, top 40, bottom 39, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 20, top 43, bottom 35, below 92, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 10, top 45, bottom 36, below 95, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 19, top 44, bottom 52, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 11, top 44, bottom 47, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 12, top 42, bottom 41, below 99, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 6, top 56, bottom 40, below 100, parity counterclockwise, type tetrahedral }, tetrahedral { center 46, above 5, top 43, bottom 57, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 47, above 7, top 42, bottom 54, below 103, 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 }, conformers { { x { { 7131, 10, -3 }, { 61501, 10, -4 }, { 45221, 10, -4 }, { 72428, 10, -4 }, { 4418, 10, -3 }, { 33631, 10, -4 }, { 66501, 10, -4 }, { 8987, 10, -4 }, { 61501, 10, -4 }, { 7178, 10, -4 }, { 8648, 10, -3 }, { 101308, 10, -4 }, { 50979, 10, -4 }, { 53419, 10, -4 }, { 6208, 10, -3 }, { 44759, 10, -4 }, { 7259, 10, -3 }, { 58577, 10, -4 }, { 102574, 10, -4 }, { 4418, 10, -3 }, { 794, 10, -2 }, { 8749, 10, -3 }, { 68522, 10, -4 }, { 66501, 10, -4 }, { 5907, 10, -3 }, { 76012, 10, -4 }, { 55002, 10, -4 }, { 85957, 10, -4 }, { 94617, 10, -4 }, { 55002, 10, -4 }, { 52841, 10, -4 }, { 50979, 10, -4 }, { 82305, 10, -4 }, { 3571, 10, -3 }, { 52841, 10, -4 }, { 18768, 10, -4 }, { 100495, 10, -4 }, { 4418, 10, -3 }, { 28279, 10, -4 }, { 16689, 10, -4 }, { 100495, 10, -4 }, { 85957, 10, -4 }, { 3552, 10, -3 }, { 94617, 10, -4 }, { 2412, 10, -3 }, { 3552, 10, -3 }, { 76012, 10, -4 }, { 101308, 10, -4 }, { 5907, 10, -3 }, { 45221, 10, -4 }, { 15678, 10, -4 }, { 10963, 10, -3 }, { 93943, 10, -4 }, { 74966, 10, -4 }, { 112574, 10, -4 }, { 22041, 10, -4 }, { 2686, 10, -3 }, { 3552, 10, -3 }, { 52841, 10, -4 }, { 65831, 10, -4 }, { 5896, 10, -4 }, { 7074, 10, -3 }, { 6208, 10, -3 }, { 794, 10, -2 }, { 6208, 10, -3 }, { 7074, 10, -3 }, { 794, 10, -2 }, { 7074, 10, -3 }, { 794, 10, -2 }, { 44759, 10, -4 }, { 744, 10, -2 }, { 844, 10, -2 }, { 36099, 10, -4 }, { 60377, 10, -4 }, { 53081, 10, -4 }, { 52188, 10, -4 }, { 84248, 10, -4 }, { 84041, 10, -4 }, { 93647, 10, -4 }, { 52188, 10, -4 }, { 5821, 10, -3 }, { 47335, 10, -4 }, { 45964, 10, -4 }, { 54624, 10, -4 }, { 77486, 10, -4 }, { 86207, 10, -4 }, { 87123, 10, -4 }, { 36999, 10, -4 }, { 52841, 10, -4 }, { 10378, 10, -3 }, { 94831, 10, -4 }, { 38811, 10, -4 }, { 25368, 10, -4 }, { 33164, 10, -4 }, { 154, 10, -2 }, { 106019, 10, -4 }, { 29414, 10, -4 }, { 334, 10, -2 }, { 100809, 10, -4 }, { 28728, 10, -4 }, { 3552, 10, -3 }, { 66304, 10, -4 }, { 70812, 10, -4 }, { 96701, 10, -4 }, { 105457, 10, -4 }, { 105916, 10, -4 }, { 4651, 10, -3 }, { 39156, 10, -4 }, { 43932, 10, -4 }, { 9781, 10, -4 }, { 13762, 10, -4 }, { 21574, 10, -4 }, { 112152, 10, -4 }, { 115294, 10, -4 }, { 107109, 10, -4 }, { 97674, 10, -4 }, { 98895, 10, -4 }, { 90212, 10, -4 }, { 81151, 10, -4 }, { 76466, 10, -4 }, { 112574, 10, -4 }, { 118774, 10, -4 }, { 112574, 10, -4 }, { 28106, 10, -4 }, { 20752, 10, -4 }, { 15977, 10, -4 }, { 2996, 10, -3 }, { 21491, 10, -4 }, { 2376, 10, -3 }, { 6687, 10, -3 }, { 5889, 10, -4 }, { 8128, 10, -3 }, { 107373, 10, -4 }, { 3242, 10, -3 }, { 30151, 10, -4 }, { 3862, 10, -3 }, { 49741, 10, -4 }, { 5821, 10, -3 }, { 55941, 10, -4 }, { 68353, 10, -4 }, { 60167, 10, -4 }, { 63309, 10, -4 }, { 0, 10, 0 }, { 398, 10, -3 }, { 11793, 10, -4 }, { 8477, 10, -3 }, { 5671, 10, -3 }, { 8477, 10, -3 }, { 7074, 10, -3 }, { 8477, 10, -3 }, { 88044, 10, -4 }, { 39199, 10, -4 }, { 3073, 10, -3 }, { 32999, 10, -4 } }, y { { 57078, 10, -4 }, { 144183, 10, -4 }, { 166591, 10, -4 }, { 140418, 10, -4 }, { 144183, 10, -4 }, { 179463, 10, -4 }, { 194497, 10, -4 }, { 164001, 10, -4 }, { 124183, 10, -4 }, { 178952, 10, -4 }, { 206528, 10, -4 }, { 198973, 10, -4 }, { 193684, 10, -4 }, { 262, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 83814, 10, -4 }, { 73633, 10, -4 }, { 17367, 10, -3 }, { 114183, 10, -4 }, { 412, 10, -2 }, { 57078, 10, -4 }, { 74679, 10, -4 }, { 152844, 10, -4 }, { 159535, 10, -4 }, { 149753, 10, -4 }, { 16867, 10, -3 }, { 150799, 10, -4 }, { 155799, 10, -4 }, { 17867, 10, -3 }, { 139183, 10, -4 }, { 153657, 10, -4 }, { 141982, 10, -4 }, { 169681, 10, -4 }, { 129183, 10, -4 }, { 16608, 10, -3 }, { 163889, 10, -4 }, { 124183, 10, -4 }, { 16299, 10, -3 }, { 175862, 10, -4 }, { 183452, 10, -4 }, { 196542, 10, -4 }, { 129183, 10, -4 }, { 191542, 10, -4 }, { 182553, 10, -4 }, { 139183, 10, -4 }, { 197587, 10, -4 }, { 148367, 10, -4 }, { 187806, 10, -4 }, { 18075, 10, -3 }, { 15657, 10, -3 }, { 187519, 10, -4 }, { 20256, 10, -3 }, { 207533, 10, -4 }, { 17367, 10, -3 }, { 192335, 10, -4 }, { 144183, 10, -4 }, { 109183, 10, -4 }, { 109183, 10, -4 }, { 2116, 10, -2 }, { 154492, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 66588, 10, -4 }, { 66588, 10, -4 }, { 262, 10, -2 }, { 151874, 10, -4 }, { 16114, 10, -3 }, { 163146, 10, -4 }, { 144839, 10, -4 }, { 156695, 10, -4 }, { 149675, 10, -4 }, { 184195, 10, -4 }, { 136083, 10, -4 }, { 158673, 10, -4 }, { 150013, 10, -4 }, { 148641, 10, -4 }, { 13808, 10, -3 }, { 137164, 10, -4 }, { 145884, 10, -4 }, { 163617, 10, -4 }, { 122983, 10, -4 }, { 158631, 10, -4 }, { 166411, 10, -4 }, { 121083, 10, -4 }, { 157516, 10, -4 }, { 159173, 10, -4 }, { 181926, 10, -4 }, { 180637, 10, -4 }, { 13026, 10, -3 }, { 123357, 10, -4 }, { 191218, 10, -4 }, { 186702, 10, -4 }, { 145383, 10, -4 }, { 139448, 10, -4 }, { 200964, 10, -4 }, { 144219, 10, -4 }, { 14376, 10, -3 }, { 152516, 10, -4 }, { 186814, 10, -4 }, { 182039, 10, -4 }, { 174685, 10, -4 }, { 158486, 10, -4 }, { 150673, 10, -4 }, { 154654, 10, -4 }, { 181855, 10, -4 }, { 190041, 10, -4 }, { 193183, 10, -4 }, { 197609, 10, -4 }, { 206291, 10, -4 }, { 207512, 10, -4 }, { 2071, 10, -2 }, { 213548, 10, -4 }, { 16747, 10, -3 }, { 17367, 10, -3 }, { 17987, 10, -3 }, { 193624, 10, -4 }, { 198399, 10, -4 }, { 191046, 10, -4 }, { 149553, 10, -4 }, { 147283, 10, -4 }, { 138814, 10, -4 }, { 127283, 10, -4 }, { 185016, 10, -4 }, { 209905, 10, -4 }, { 197684, 10, -4 }, { 114553, 10, -4 }, { 106083, 10, -4 }, { 103814, 10, -4 }, { 103814, 10, -4 }, { 106083, 10, -4 }, { 114553, 10, -4 }, { 217264, 10, -4 }, { 214122, 10, -4 }, { 205936, 10, -4 }, { 156408, 10, -4 }, { 148595, 10, -4 }, { 152576, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 381, 10, -2 }, { 71604, 10, -4 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 22, 22, 24, 25, 26, 27, 29, 30, 31, 34, 35, 36, 38, 40, 41, 42, 44, 45, 46, 47, 62, 62, 63, 64, 65, 67, 71 }, aid2 { 69, 71, 69, 72, 2, 32, 4, 3, 48, 50, 2, 3, 9, 8, 20, 10, 52, 11, 12, 56, 57, 54, 63, 64, 65, 67, 68, 68, 72 } } } } } }, 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 { 158, 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 21 }, { 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 6 }, { 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 11 }, { 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 '00000371F07FBE004000000000000000000000000001600000003448 8000000000000001C000001E04140800000D7CF1DA073F9F93D85608AD0231F77F0082F8A9753A 3969C80D0E3CCA9F763684BD1BB67B68EFE1939FA9A7F8FCFECE00000000000800000000000000 100000000000000000'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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-( dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trih ydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl ]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nit rothiazol-2-yl)carbamoyl]phenyl] acetate" }, { 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 "acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-(dimethylamin o)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,4,10-trihydroxy-13-[[(2R,4R,5S,6 S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,6,8,10,12,14-heptamethyl -1-oxa-6-azacyclopentadecan-15-one" }, { 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 "(2R,3S,4R,5R,8R,10R< /I>,11R,12S,13S,14R)-11-[(2S,3R,4 S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4 ,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-metho xy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopent adecan-15-one;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate" }, { 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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-( dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[( 2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-he ptamethyl-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nitro-1,3-thiazol-2-yl)carb amoyl]phenyl] acetate" }, { 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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-( dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,5S,6S)-4-m ethoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4, 10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nitro-1,3-thiazol-2 -yl)carbamoyl]phenyl] ethanoate" }, { 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 "acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino )-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2 R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8, 10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C38H72N2O12.C12H9N3O5S/c1-15-27-38(10,46)31(42)24 (6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(2 3(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;1-7(16)20-9-5-3-2-4-8(9)1 1(17)14-12-13-6-10(21-12)15(18)19/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2-6H,1 H3,(H,13,14,17)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,3 6-,37-,38-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JBBLXXJNCMNTCN-WVVFQGGUSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1055.53481731" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C50H81N5O17S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1056.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC )C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2 )[N+](=O)[O-]" }, { 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]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]( [C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H] ([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S 2)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 322, 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 "1055.53481731" } }, count { heavy-atom 73, 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 2, tautomers -1 } } }