PC-Compounds ::= { { id { id cid 74070123 }, 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 }, element { s, s, s, s, s, s, 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, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 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, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 69, 70, 70, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 88, 88, 89, 90, 91, 91, 92, 92 }, aid2 { 21, 22, 33, 34, 23, 24, 35, 36, 25, 26, 37, 38, 27, 28, 39, 40, 29, 30, 41, 42, 31, 32, 43, 44, 55, 67, 56, 68, 57, 77, 58, 78, 67, 75, 68, 76, 59, 127, 60, 128, 71, 139, 72, 140, 73, 141, 74, 142, 77, 87, 78, 88, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 61, 117, 118, 62, 119, 120, 63, 121, 122, 64, 123, 124, 69, 85, 135, 70, 86, 136, 81, 155, 156, 82, 157, 158, 91, 163, 164, 92, 165, 166, 59, 61, 93, 60, 62, 94, 59, 63, 95, 60, 64, 96, 97, 98, 65, 99, 66, 100, 65, 101, 66, 102, 103, 104, 105, 106, 71, 107, 72, 108, 71, 73, 109, 72, 74, 110, 111, 112, 75, 79, 76, 80, 113, 114, 115, 116, 81, 125, 82, 126, 129, 130, 131, 132, 133, 134, 83, 137, 84, 138, 89, 143, 144, 90, 145, 146, 147, 148, 149, 150, 151, 152, 89, 91, 90, 92, 153, 154, 159, 160, 161, 162 }, order { single, single, double, double, single, single, double, double, single, single, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 55, above 7, top 59, bottom 61, below 93, parity any, type tetrahedral }, tetrahedral { center 56, above 8, top 60, bottom 62, below 94, parity any, type tetrahedral }, tetrahedral { center 57, above 9, top 59, bottom 63, below 95, parity any, type tetrahedral }, tetrahedral { center 58, above 10, top 60, bottom 64, below 96, parity any, type tetrahedral }, tetrahedral { center 59, above 13, top 55, bottom 57, below 97, parity any, type tetrahedral }, tetrahedral { center 60, above 14, top 56, bottom 58, below 98, parity any, type tetrahedral }, tetrahedral { center 61, above 45, top 55, bottom 65, below 99, parity any, type tetrahedral }, tetrahedral { center 62, above 46, top 56, bottom 66, below 100, parity any, type tetrahedral }, tetrahedral { center 63, above 47, top 57, bottom 65, below 101, parity any, type tetrahedral }, tetrahedral { center 64, above 48, top 58, bottom 66, below 102, parity any, type tetrahedral }, tetrahedral { center 67, above 7, top 11, bottom 71, below 107, parity any, type tetrahedral }, tetrahedral { center 68, above 8, top 12, bottom 72, below 108, parity any, type tetrahedral }, tetrahedral { center 69, above 49, top 71, bottom 73, below 109, parity any, type tetrahedral }, tetrahedral { center 70, above 50, top 72, bottom 74, below 110, parity any, type tetrahedral }, tetrahedral { center 71, above 15, top 67, bottom 69, below 111, parity any, type tetrahedral }, tetrahedral { center 72, above 16, top 68, bottom 70, below 112, parity any, type tetrahedral }, tetrahedral { center 73, above 17, top 69, bottom 75, below 79, parity any, type tetrahedral }, tetrahedral { center 74, above 18, top 70, bottom 76, below 80, parity any, type tetrahedral }, tetrahedral { center 77, above 9, top 19, bottom 81, below 125, parity any, type tetrahedral }, tetrahedral { center 78, above 10, top 20, bottom 82, below 126, parity any, type tetrahedral }, tetrahedral { center 81, above 51, top 77, bottom 83, below 137, parity any, type tetrahedral }, tetrahedral { center 82, above 52, top 78, bottom 84, below 138, 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 }, conformers { { x { { 1403, 10, -3 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 158207, 10, -4 }, { 62089, 10, -4 }, { 110148, 10, -4 }, { 235757, 10, -4 }, { 235757, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 235757, 10, -4 }, { 235757, 10, -4 }, { 199777, 10, -4 }, { 199777, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 166868, 10, -4 }, { 149547, 10, -4 }, { 70749, 10, -4 }, { 53429, 10, -4 }, { 118808, 10, -4 }, { 101488, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 57089, 10, -4 }, { 67089, 10, -4 }, { 57089, 10, -4 }, { 67089, 10, -4 }, { 153207, 10, -4 }, { 163207, 10, -4 }, { 57089, 10, -4 }, { 67089, 10, -4 }, { 105148, 10, -4 }, { 115148, 10, -4 }, { 253078, 10, -4 }, { 253078, 10, -4 }, { 240758, 10, -4 }, { 240758, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 198437, 10, -4 }, { 198437, 10, -4 }, { 213437, 10, -4 }, { 213437, 10, -4 }, { 235757, 10, -4 }, { 235757, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 244418, 10, -4 }, { 244418, 10, -4 }, { 235757, 10, -4 }, { 235757, 10, -4 }, { 244418, 10, -4 }, { 244418, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 209777, 10, -4 }, { 209777, 10, -4 }, { 209777, 10, -4 }, { 209777, 10, -4 }, { 213438, 10, -4 }, { 213438, 10, -4 }, { 204777, 10, -4 }, { 204777, 10, -4 }, { 203437, 10, -4 }, { 203437, 10, -4 }, { 198437, 10, -4 }, { 198437, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 213437, 10, -4 }, { 213437, 10, -4 }, { 203438, 10, -4 }, { 203438, 10, -4 }, { 218437, 10, -4 }, { 218437, 10, -4 }, { 230388, 10, -4 }, { 241127, 10, -4 }, { 232467, 10, -4 }, { 227097, 10, -4 }, { 221728, 10, -4 }, { 227097, 10, -4 }, { 249787, 10, -4 }, { 249787, 10, -4 }, { 231374, 10, -4 }, { 231374, 10, -4 }, { 246538, 10, -4 }, { 250523, 10, -4 }, { 246538, 10, -4 }, { 250523, 10, -4 }, { 232467, 10, -4 }, { 232467, 10, -4 }, { 213068, 10, -4 }, { 213068, 10, -4 }, { 227097, 10, -4 }, { 227097, 10, -4 }, { 203671, 10, -4 }, { 207656, 10, -4 }, { 203671, 10, -4 }, { 207656, 10, -4 }, { 258447, 10, -4 }, { 253078, 10, -4 }, { 258447, 10, -4 }, { 253078, 10, -4 }, { 246957, 10, -4 }, { 237658, 10, -4 }, { 246957, 10, -4 }, { 237658, 10, -4 }, { 210338, 10, -4 }, { 210338, 10, -4 }, { 213068, 10, -4 }, { 213068, 10, -4 }, { 210146, 10, -4 }, { 201677, 10, -4 }, { 199407, 10, -4 }, { 210146, 10, -4 }, { 201677, 10, -4 }, { 199407, 10, -4 }, { 213068, 10, -4 }, { 213068, 10, -4 }, { 197237, 10, -4 }, { 197237, 10, -4 }, { 241127, 10, -4 }, { 241127, 10, -4 }, { 196677, 10, -4 }, { 196677, 10, -4 }, { 193688, 10, -4 }, { 193688, 10, -4 }, { 193688, 10, -4 }, { 193688, 10, -4 }, { 230197, 10, -4 }, { 232466, 10, -4 }, { 223997, 10, -4 }, { 230197, 10, -4 }, { 232467, 10, -4 }, { 223997, 10, -4 }, { 200338, 10, -4 }, { 200338, 10, -4 }, { 192237, 10, -4 }, { 201537, 10, -4 }, { 192237, 10, -4 }, { 201537, 10, -4 }, { 223186, 10, -4 }, { 223186, 10, -4 }, { 223186, 10, -4 }, { 223186, 10, -4 }, { 216537, 10, -4 }, { 207237, 10, -4 }, { 216537, 10, -4 }, { 207237, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 76118, 10, -4 }, { 48059, 10, -4 }, { 76118, 10, -4 }, { 48059, 10, -4 }, { 172237, 10, -4 }, { 144178, 10, -4 }, { 76118, 10, -4 }, { 48059, 10, -4 }, { 124178, 10, -4 }, { 96118, 10, -4 } }, y { { 12904, 10, -3 }, { 12904, 10, -3 }, { 9172, 10, -3 }, { 12904, 10, -3 }, { 16636, 10, -3 }, { 12904, 10, -3 }, { 217711, 10, -4 }, { 78671, 10, -4 }, { 187711, 10, -4 }, { 48671, 10, -4 }, { 217711, 10, -4 }, { 78671, 10, -4 }, { 207711, 10, -4 }, { 68671, 10, -4 }, { 237711, 10, -4 }, { 98671, 10, -4 }, { 232711, 10, -4 }, { 93671, 10, -4 }, { 17039, 10, -3 }, { 3135, 10, -3 }, { 13404, 10, -3 }, { 12404, 10, -3 }, { 13404, 10, -3 }, { 12404, 10, -3 }, { 9672, 10, -3 }, { 8672, 10, -3 }, { 13404, 10, -3 }, { 12404, 10, -3 }, { 17136, 10, -3 }, { 16136, 10, -3 }, { 13404, 10, -3 }, { 12404, 10, -3 }, { 1377, 10, -2 }, { 12038, 10, -3 }, { 1377, 10, -2 }, { 12038, 10, -3 }, { 10038, 10, -3 }, { 83059, 10, -4 }, { 1377, 10, -2 }, { 12038, 10, -3 }, { 175021, 10, -4 }, { 1577, 10, -2 }, { 1377, 10, -2 }, { 12038, 10, -3 }, { 207711, 10, -4 }, { 68671, 10, -4 }, { 179051, 10, -4 }, { 40011, 10, -4 }, { 247711, 10, -4 }, { 108671, 10, -4 }, { 187711, 10, -4 }, { 48671, 10, -4 }, { 144409, 10, -4 }, { 5369, 10, -4 }, { 207711, 10, -4 }, { 68671, 10, -4 }, { 192711, 10, -4 }, { 53671, 10, -4 }, { 202711, 10, -4 }, { 63671, 10, -4 }, { 202711, 10, -4 }, { 63671, 10, -4 }, { 187711, 10, -4 }, { 48671, 10, -4 }, { 192711, 10, -4 }, { 53671, 10, -4 }, { 222711, 10, -4 }, { 83671, 10, -4 }, { 237711, 10, -4 }, { 98671, 10, -4 }, { 232711, 10, -4 }, { 93671, 10, -4 }, { 232711, 10, -4 }, { 93671, 10, -4 }, { 222711, 10, -4 }, { 83671, 10, -4 }, { 17905, 10, -3 }, { 4001, 10, -3 }, { 241371, 10, -4 }, { 102331, 10, -4 }, { 17905, 10, -3 }, { 4001, 10, -3 }, { 17039, 10, -3 }, { 3135, 10, -3 }, { 252711, 10, -4 }, { 113671, 10, -4 }, { 16173, 10, -3 }, { 2269, 10, -3 }, { 161729, 10, -4 }, { 22689, 10, -4 }, { 15307, 10, -3 }, { 1403, 10, -3 }, { 210811, 10, -4 }, { 71771, 10, -4 }, { 195811, 10, -4 }, { 47471, 10, -4 }, { 199611, 10, -4 }, { 69871, 10, -4 }, { 199611, 10, -4 }, { 60571, 10, -4 }, { 183326, 10, -4 }, { 44286, 10, -4 }, { 186885, 10, -4 }, { 193787, 10, -4 }, { 47844, 10, -4 }, { 54747, 10, -4 }, { 225811, 10, -4 }, { 86771, 10, -4 }, { 240811, 10, -4 }, { 101771, 10, -4 }, { 238911, 10, -4 }, { 99871, 10, -4 }, { 223787, 10, -4 }, { 216885, 10, -4 }, { 84747, 10, -4 }, { 77844, 10, -4 }, { 204611, 10, -4 }, { 213911, 10, -4 }, { 65571, 10, -4 }, { 74871, 10, -4 }, { 17905, 10, -3 }, { 173681, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 184419, 10, -4 }, { 45379, 10, -4 }, { 204611, 10, -4 }, { 65571, 10, -4 }, { 244471, 10, -4 }, { 24674, 10, -3 }, { 238271, 10, -4 }, { 105431, 10, -4 }, { 1077, 10, -2 }, { 99231, 10, -4 }, { 250811, 10, -4 }, { 111771, 10, -4 }, { 17905, 10, -3 }, { 4001, 10, -3 }, { 234611, 10, -4 }, { 95571, 10, -4 }, { 227341, 10, -4 }, { 88301, 10, -4 }, { 174375, 10, -4 }, { 166404, 10, -4 }, { 35335, 10, -4 }, { 27364, 10, -4 }, { 247341, 10, -4 }, { 255811, 10, -4 }, { 25808, 10, -3 }, { 108301, 10, -4 }, { 116771, 10, -4 }, { 11904, 10, -3 }, { 15636, 10, -3 }, { 1732, 10, -3 }, { 187711, 10, -4 }, { 193081, 10, -4 }, { 48671, 10, -4 }, { 54041, 10, -4 }, { 149084, 10, -4 }, { 157055, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 13904, 10, -3 }, { 144409, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 13094, 10, -3 }, { 12714, 10, -3 }, { 13094, 10, -3 }, { 12714, 10, -3 }, { 9362, 10, -3 }, { 8982, 10, -3 }, { 13094, 10, -3 }, { 12714, 10, -3 }, { 16826, 10, -3 }, { 16446, 10, -3 }, { 13094, 10, -3 }, { 12714, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 67, 68, 69, 70, 71, 72, 73, 74, 77, 78, 81, 82 }, aid2 { 7, 8, 9, 10, 13, 14, 45, 46, 47, 48, 7, 8, 49, 50, 15, 16, 17, 18, 9, 10, 51, 52 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 724, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 48 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 28 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07FFE007000000000000000000000000000000000003468 81020000000000000000001E00100800000C7CF18007020802C006808000204200308008002020 0000088008000813100200C1002740000790001F0003F0700D0C00000000000000000080001408 00A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H- pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran -3,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H- pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol ;sulfuric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3 ,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H- pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol ;sulfuric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl] oxy]-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3 ,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H- pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran -3,5-diol;sulfuric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C19H37N5O7.6H2O4S/c2*1-19(27)7-28-18(13(26)16(19 )24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;6*1-5(2,3)4/ h2*3,9-18,24-27H,4-7,20-23H2,1-2H3;6*(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LIHFGEQOQNDHBY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1482.3428754" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C38H86N10O38S6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1483.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.CC1 (COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS (=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.CC1 (COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS (=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 925, 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 "1482.3428754" } }, count { heavy-atom 92, atom-chiral 22, atom-chiral-def 0, atom-chiral-undef 22, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 8, tautomers -1 } } }