Showing NP-Card for Pardinol F (NP0018068)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:40:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018068 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pardinol F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pardinol F is found in Tricholoma pardinum. It was first documented in 2018 (PMID: 29758519). Based on a literature review very few articles have been published on Pardinol F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018068 (Pardinol F)Mrv1652307042107393D 134138 0 0 0 0 999 V2000 12.8869 -0.7073 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -0.9948 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -0.0708 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9768 1.1113 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 -0.5048 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0384 0.6064 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6977 0.5507 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.4953 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.6792 0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4139 1.3523 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8976 0.1067 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.1060 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.5168 0.6963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1579 2.2064 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2010 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.8956 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.5996 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1268 2.6924 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 3.7137 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 2.3457 0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6232 1.1001 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 1.2973 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.7729 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.3181 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -1.6035 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3313 -1.3146 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0111 0.0094 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4374 0.2275 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7213 -0.6962 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.3494 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -0.2566 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8785 0.2133 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -1.5716 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0838 -1.0658 0.8898 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1252 0.3702 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3956 0.7971 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4796 2.2468 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5740 0.5633 0.8201 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0212 -0.7831 1.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4823 -1.6369 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8500 -2.8727 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7730 -1.1198 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8126 -0.9414 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1978 -2.1430 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 0.0775 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 0.5227 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0204 -0.2737 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 1.8392 -0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2307 2.7497 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.6501 -1.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5323 -0.9431 -0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2260 0.1312 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 0.6907 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6260 1.8476 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 0.2143 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3365 -2.1788 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -2.1054 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4498 -3.2738 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8636 -4.5089 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 -4.5911 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -3.4385 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 -0.9312 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8099 -1.3096 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1373 0.3752 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 -1.3133 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 1.4565 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 1.9142 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 2.5576 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.3456 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.5900 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.3263 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.2288 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.6346 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 3.4432 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.6845 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.2243 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 3.7836 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 3.2209 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 2.1079 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.9507 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 1.8590 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.3709 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.2843 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0964 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.1333 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.3294 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 0.0427 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -0.6533 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.3436 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.7312 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.4181 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.9846 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -1.0164 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 0.0185 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.3902 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.2699 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -2.1075 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -2.2184 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 -1.7258 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.2056 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 1.0124 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 0.2205 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 2.5481 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9317 2.9212 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3140 2.3974 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4820 1.1336 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 1.1055 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 -0.6146 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 -1.3689 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7597 -1.7334 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -3.6155 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 0.0858 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6831 -1.6762 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8316 -0.9925 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0028 -3.1327 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2442 -2.0218 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 -2.0025 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3720 0.6332 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 0.4088 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -0.7814 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 -0.9839 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 2.3361 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 3.5886 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.6526 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.1825 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6778 -1.1982 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 1.5868 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 2.0821 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4243 2.7200 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 -1.1930 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -3.2256 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4237 -5.4355 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -5.5755 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -3.4871 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 6 0 0 0 35 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 28 17 1 0 0 0 0 46 31 1 0 0 0 0 61 56 1 0 0 0 0 27 21 1 0 0 0 0 50 23 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 5 65 1 1 0 0 0 6 66 1 0 0 0 0 9 67 1 0 0 0 0 9 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 11 71 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 17 75 1 1 0 0 0 18 76 1 6 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 1 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 35101 1 1 0 0 0 36102 1 6 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 40110 1 6 0 0 0 41111 1 0 0 0 0 43112 1 0 0 0 0 43113 1 0 0 0 0 43114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 47119 1 0 0 0 0 47120 1 0 0 0 0 47121 1 0 0 0 0 48122 1 6 0 0 0 49123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 6 0 0 0 54127 1 0 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 57130 1 0 0 0 0 58131 1 0 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 61134 1 0 0 0 0 M END 3D MOL for NP0018068 (Pardinol F)RDKit 3D 134138 0 0 0 0 0 0 0 0999 V2000 12.8869 -0.7073 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -0.9948 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -0.0708 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9768 1.1113 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 -0.5048 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0384 0.6064 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6977 0.5507 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.4953 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.6792 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 1.3523 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8976 0.1067 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.1060 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.5168 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 2.2064 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2010 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.8956 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.5996 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1268 2.6924 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 3.7137 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 2.3457 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 1.1001 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 1.2973 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.7729 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.3181 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -1.6035 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -1.3146 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 0.0094 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4374 0.2275 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7213 -0.6962 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.3494 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -0.2566 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8785 0.2133 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -1.5716 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0838 -1.0658 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 0.3702 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3956 0.7971 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4796 2.2468 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5740 0.5633 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0212 -0.7831 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4823 -1.6369 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8500 -2.8727 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7730 -1.1198 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8126 -0.9414 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1978 -2.1430 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 0.0775 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 0.5227 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0204 -0.2737 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 1.8392 -0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2307 2.7497 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.6501 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5323 -0.9431 -0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2260 0.1312 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 0.6907 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6260 1.8476 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 0.2143 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3365 -2.1788 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -2.1054 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4498 -3.2738 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8636 -4.5089 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 -4.5911 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -3.4385 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 -0.9312 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8099 -1.3096 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1373 0.3752 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 -1.3133 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 1.4565 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 1.9142 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 2.5576 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.3456 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.5900 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.3263 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.2288 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.6346 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 3.4432 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.6845 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.2243 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 3.7836 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 3.2209 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 2.1079 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.9507 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 1.8590 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.3709 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.2843 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0964 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.1333 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.3294 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 0.0427 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -0.6533 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.3436 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.7312 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.4181 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.9846 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -1.0164 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 0.0185 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.3902 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.2699 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -2.1075 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -2.2184 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 -1.7258 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.2056 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 1.0124 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 0.2205 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 2.5481 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9317 2.9212 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3140 2.3974 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4820 1.1336 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 1.1055 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 -0.6146 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 -1.3689 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7597 -1.7334 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -3.6155 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 0.0858 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6831 -1.6762 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8316 -0.9925 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0028 -3.1327 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2442 -2.0218 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 -2.0025 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3720 0.6332 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 0.4088 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -0.7814 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 -0.9839 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 2.3361 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 3.5886 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.6526 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.1825 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6778 -1.1982 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 1.5868 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 2.0821 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4243 2.7200 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 -1.1930 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -3.2256 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4237 -5.4355 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -5.5755 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -3.4871 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 1 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 24 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 6 35 46 1 0 46 47 1 6 46 48 1 0 48 49 1 0 48 50 1 0 5 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 2 0 51 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 28 17 1 0 46 31 1 0 61 56 1 0 27 21 1 0 50 23 1 0 1 62 1 0 1 63 1 0 1 64 1 0 5 65 1 1 6 66 1 0 9 67 1 0 9 68 1 0 11 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 17 75 1 1 18 76 1 6 19 77 1 0 20 78 1 0 20 79 1 0 22 80 1 0 22 81 1 0 22 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 1 29 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 32 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 1 36102 1 6 37103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 6 41111 1 0 43112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 47119 1 0 47120 1 0 47121 1 0 48122 1 6 49123 1 0 50124 1 0 50125 1 0 51126 1 6 54127 1 0 54128 1 0 54129 1 0 57130 1 0 58131 1 0 59132 1 0 60133 1 0 61134 1 0 M END 3D SDF for NP0018068 (Pardinol F)Mrv1652307042107393D 134138 0 0 0 0 999 V2000 12.8869 -0.7073 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -0.9948 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -0.0708 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9768 1.1113 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 -0.5048 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0384 0.6064 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6977 0.5507 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.4953 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.6792 0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4139 1.3523 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8976 0.1067 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.1060 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.5168 0.6963 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1579 2.2064 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2010 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.8956 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.5996 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1268 2.6924 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 3.7137 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 2.3457 0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6232 1.1001 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 1.2973 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.7729 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.3181 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -1.6035 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3313 -1.3146 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0111 0.0094 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4374 0.2275 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7213 -0.6962 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.3494 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -0.2566 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8785 0.2133 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -1.5716 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0838 -1.0658 0.8898 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1252 0.3702 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3956 0.7971 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4796 2.2468 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5740 0.5633 0.8201 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0212 -0.7831 1.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4823 -1.6369 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8500 -2.8727 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7730 -1.1198 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8126 -0.9414 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1978 -2.1430 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 0.0775 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 0.5227 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0204 -0.2737 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 1.8392 -0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2307 2.7497 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.6501 -1.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5323 -0.9431 -0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2260 0.1312 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 0.6907 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6260 1.8476 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 0.2143 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3365 -2.1788 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -2.1054 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4498 -3.2738 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8636 -4.5089 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 -4.5911 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -3.4385 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 -0.9312 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8099 -1.3096 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1373 0.3752 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 -1.3133 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 1.4565 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 1.9142 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 2.5576 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.3456 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.5900 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.3263 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.2288 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.6346 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 3.4432 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.6845 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.2243 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 3.7836 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 3.2209 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 2.1079 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.9507 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 1.8590 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.3709 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.2843 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0964 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.1333 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.3294 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 0.0427 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -0.6533 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.3436 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.7312 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.4181 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.9846 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -1.0164 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 0.0185 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.3902 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.2699 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -2.1075 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -2.2184 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 -1.7258 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.2056 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 1.0124 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 0.2205 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 2.5481 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9317 2.9212 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3140 2.3974 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4820 1.1336 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 1.1055 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 -0.6146 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 -1.3689 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7597 -1.7334 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -3.6155 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 0.0858 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6831 -1.6762 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8316 -0.9925 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0028 -3.1327 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2442 -2.0218 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 -2.0025 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3720 0.6332 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 0.4088 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -0.7814 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 -0.9839 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 2.3361 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 3.5886 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.6526 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.1825 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6778 -1.1982 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 1.5868 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 2.0821 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4243 2.7200 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 -1.1930 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -3.2256 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4237 -5.4355 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -5.5755 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -3.4871 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 1 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 6 0 0 0 35 46 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 51 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 28 17 1 0 0 0 0 46 31 1 0 0 0 0 61 56 1 0 0 0 0 27 21 1 0 0 0 0 50 23 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 5 65 1 1 0 0 0 6 66 1 0 0 0 0 9 67 1 0 0 0 0 9 68 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 11 71 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 13 74 1 0 0 0 0 17 75 1 1 0 0 0 18 76 1 6 0 0 0 19 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 1 0 0 0 29 88 1 0 0 0 0 29 89 1 0 0 0 0 29 90 1 0 0 0 0 30 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 33 97 1 0 0 0 0 33 98 1 0 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 35101 1 1 0 0 0 36102 1 6 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 37105 1 0 0 0 0 38106 1 0 0 0 0 38107 1 0 0 0 0 39108 1 0 0 0 0 39109 1 0 0 0 0 40110 1 6 0 0 0 41111 1 0 0 0 0 43112 1 0 0 0 0 43113 1 0 0 0 0 43114 1 0 0 0 0 44115 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 45118 1 0 0 0 0 47119 1 0 0 0 0 47120 1 0 0 0 0 47121 1 0 0 0 0 48122 1 6 0 0 0 49123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 51126 1 6 0 0 0 54127 1 0 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 57130 1 0 0 0 0 58131 1 0 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 61134 1 0 0 0 0 M END > <DATABASE_ID> NP0018068 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C48H73NO12/c1-27(17-20-35(52)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(33(51)24-46(34,8)32(31)23-36(53)48(30,47)10)61-38(55)26-45(7,58)25-37(54)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-53,57-58H,17-26H2,1-11H3,(H,49,54)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1 > <INCHI_KEY> YNPPVMNLWLFSDD-DERQANKZSA-N > <FORMULA> C48H73NO12 > <MOLECULAR_WEIGHT> 856.107 > <EXACT_MASS> 855.513276795 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 134 > <JCHEM_AVERAGE_POLARIZABILITY> 96.96975388097385 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate > <ALOGPS_LOGP> 4.61 > <JCHEM_LOGP> 3.9645796096666652 > <ALOGPS_LOGS> -5.68 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.637252044915904 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.830911726039444 > <JCHEM_PKA_STRONGEST_BASIC> -0.29060653623642063 > <JCHEM_POLAR_SURFACE_AREA> 209.14999999999995 > <JCHEM_REFRACTIVITY> 227.45929999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.80e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018068 (Pardinol F)RDKit 3D 134138 0 0 0 0 0 0 0 0999 V2000 12.8869 -0.7073 2.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -0.9948 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -0.0708 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9768 1.1113 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9426 -0.5048 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0384 0.6064 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6977 0.5507 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.4953 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.6792 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 1.3523 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8976 0.1067 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 1.1060 2.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 2.5168 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 2.2064 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.2010 2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 1.8956 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.5996 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1268 2.6924 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 3.7137 1.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5308 2.3457 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 1.1001 -0.5885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0359 1.2973 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 0.7729 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -0.3181 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -1.6035 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -1.3146 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 0.0094 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4374 0.2275 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7213 -0.6962 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -0.3494 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -0.2566 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8785 0.2133 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -1.5716 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0838 -1.0658 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 0.3702 0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3956 0.7971 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4796 2.2468 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5740 0.5633 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0212 -0.7831 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4823 -1.6369 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8500 -2.8727 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7730 -1.1198 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8126 -0.9414 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1978 -2.1430 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 0.0775 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 0.5227 -0.3392 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0204 -0.2737 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 1.8392 -0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2307 2.7497 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 1.6501 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5323 -0.9431 -0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2260 0.1312 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 0.6907 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6260 1.8476 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 0.2143 -3.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3365 -2.1788 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6865 -2.1054 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4498 -3.2738 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8636 -4.5089 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5223 -4.5911 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7809 -3.4385 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 -0.9312 3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8099 -1.3096 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1373 0.3752 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 -1.3133 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 1.4565 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 1.9142 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 2.5576 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -0.3456 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.5900 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.3263 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 0.2288 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.6346 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 3.4432 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.6845 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 3.2243 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 3.7836 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 3.2209 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 2.1079 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 1.9507 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 1.8590 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.3709 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.2843 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.0964 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -2.1333 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -1.3294 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 0.0427 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -0.6533 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.3436 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.7312 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 0.4181 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.9846 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -1.0164 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 0.0185 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.3902 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.2699 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 -2.1075 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -2.2184 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 -1.7258 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1963 -1.2056 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 1.0124 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6287 0.2205 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 2.5481 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9317 2.9212 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3140 2.3974 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4820 1.1336 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 1.1055 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 -0.6146 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4409 -1.3689 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7597 -1.7334 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4914 -3.6155 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7050 0.0858 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6831 -1.6762 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8316 -0.9925 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0028 -3.1327 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2442 -2.0218 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 -2.0025 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3720 0.6332 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 0.4088 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -0.7814 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 -0.9839 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 2.3361 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 3.5886 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 2.6526 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.1825 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6778 -1.1982 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 1.5868 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1897 2.0821 -4.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4243 2.7200 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2415 -1.1930 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4978 -3.2256 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4237 -5.4355 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -5.5755 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -3.4871 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 1 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 24 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 42 45 1 6 35 46 1 0 46 47 1 6 46 48 1 0 48 49 1 0 48 50 1 0 5 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 2 0 51 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 28 17 1 0 46 31 1 0 61 56 1 0 27 21 1 0 50 23 1 0 1 62 1 0 1 63 1 0 1 64 1 0 5 65 1 1 6 66 1 0 9 67 1 0 9 68 1 0 11 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 17 75 1 1 18 76 1 6 19 77 1 0 20 78 1 0 20 79 1 0 22 80 1 0 22 81 1 0 22 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 1 29 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 32 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 1 36102 1 6 37103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 6 41111 1 0 43112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 47119 1 0 47120 1 0 47121 1 0 48122 1 6 49123 1 0 50124 1 0 50125 1 0 51126 1 6 54127 1 0 54128 1 0 54129 1 0 57130 1 0 58131 1 0 59132 1 0 60133 1 0 61134 1 0 M END PDB for NP0018068 (Pardinol F)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 12.887 -0.707 2.673 0.00 0.00 C+0 HETATM 2 O UNK 0 11.888 -0.995 1.741 0.00 0.00 O+0 HETATM 3 C UNK 0 10.958 -0.071 1.312 0.00 0.00 C+0 HETATM 4 O UNK 0 10.977 1.111 1.763 0.00 0.00 O+0 HETATM 5 C UNK 0 9.943 -0.505 0.315 0.00 0.00 C+0 HETATM 6 N UNK 0 9.038 0.606 0.077 0.00 0.00 N+0 HETATM 7 C UNK 0 7.698 0.551 0.527 0.00 0.00 C+0 HETATM 8 O UNK 0 7.328 -0.495 1.140 0.00 0.00 O+0 HETATM 9 C UNK 0 6.768 1.679 0.285 0.00 0.00 C+0 HETATM 10 C UNK 0 5.414 1.352 0.875 0.00 0.00 C+0 HETATM 11 C UNK 0 4.898 0.107 0.202 0.00 0.00 C+0 HETATM 12 O UNK 0 5.587 1.106 2.232 0.00 0.00 O+0 HETATM 13 C UNK 0 4.461 2.517 0.696 0.00 0.00 C+0 HETATM 14 C UNK 0 3.158 2.206 1.278 0.00 0.00 C+0 HETATM 15 O UNK 0 2.918 2.201 2.516 0.00 0.00 O+0 HETATM 16 O UNK 0 2.086 1.896 0.466 0.00 0.00 O+0 HETATM 17 C UNK 0 0.790 1.600 0.955 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.127 2.692 0.533 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.180 3.714 1.518 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.531 2.346 0.234 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.623 1.100 -0.589 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.036 1.297 -1.941 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.105 0.773 -0.668 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.583 -0.318 -0.082 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.802 -1.603 -0.019 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.331 -1.315 -0.380 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.011 0.009 0.229 0.00 0.00 C+0 HETATM 28 C UNK 0 0.437 0.228 0.550 0.00 0.00 C+0 HETATM 29 C UNK 0 0.721 -0.696 1.753 0.00 0.00 C+0 HETATM 30 C UNK 0 1.260 -0.349 -0.581 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.926 -0.257 0.530 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.878 0.213 1.960 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.648 -1.572 0.540 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.084 -1.066 0.890 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.125 0.370 0.487 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.396 0.797 -0.053 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.480 2.247 -0.495 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.574 0.563 0.820 0.00 0.00 C+0 HETATM 39 C UNK 0 -10.021 -0.783 1.177 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.482 -1.637 0.008 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.850 -2.873 0.597 0.00 0.00 O+0 HETATM 42 C UNK 0 -11.773 -1.120 -0.614 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.813 -0.941 0.460 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.198 -2.143 -1.647 0.00 0.00 C+0 HETATM 45 O UNK 0 -11.557 0.078 -1.254 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.903 0.523 -0.339 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.020 -0.274 -1.642 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.368 1.839 -0.660 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.231 2.750 0.371 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.023 1.650 -1.391 0.00 0.00 C+0 HETATM 51 C UNK 0 10.532 -0.943 -0.994 0.00 0.00 C+0 HETATM 52 O UNK 0 11.226 0.131 -1.571 0.00 0.00 O+0 HETATM 53 C UNK 0 10.862 0.691 -2.776 0.00 0.00 C+0 HETATM 54 C UNK 0 11.626 1.848 -3.370 0.00 0.00 C+0 HETATM 55 O UNK 0 9.867 0.214 -3.381 0.00 0.00 O+0 HETATM 56 C UNK 0 11.336 -2.179 -0.931 0.00 0.00 C+0 HETATM 57 C UNK 0 12.687 -2.105 -0.693 0.00 0.00 C+0 HETATM 58 C UNK 0 13.450 -3.274 -0.621 0.00 0.00 C+0 HETATM 59 C UNK 0 12.864 -4.509 -0.787 0.00 0.00 C+0 HETATM 60 C UNK 0 11.522 -4.591 -1.024 0.00 0.00 C+0 HETATM 61 C UNK 0 10.781 -3.438 -1.093 0.00 0.00 C+0 HETATM 62 H UNK 0 12.530 -0.931 3.713 0.00 0.00 H+0 HETATM 63 H UNK 0 13.810 -1.310 2.529 0.00 0.00 H+0 HETATM 64 H UNK 0 13.137 0.375 2.618 0.00 0.00 H+0 HETATM 65 H UNK 0 9.362 -1.313 0.818 0.00 0.00 H+0 HETATM 66 H UNK 0 9.374 1.456 -0.428 0.00 0.00 H+0 HETATM 67 H UNK 0 6.632 1.914 -0.780 0.00 0.00 H+0 HETATM 68 H UNK 0 7.163 2.558 0.845 0.00 0.00 H+0 HETATM 69 H UNK 0 5.678 -0.346 -0.471 0.00 0.00 H+0 HETATM 70 H UNK 0 4.516 -0.590 0.965 0.00 0.00 H+0 HETATM 71 H UNK 0 4.054 0.326 -0.492 0.00 0.00 H+0 HETATM 72 H UNK 0 5.281 0.229 2.526 0.00 0.00 H+0 HETATM 73 H UNK 0 4.352 2.635 -0.415 0.00 0.00 H+0 HETATM 74 H UNK 0 4.885 3.443 1.150 0.00 0.00 H+0 HETATM 75 H UNK 0 0.881 1.685 2.081 0.00 0.00 H+0 HETATM 76 H UNK 0 0.309 3.224 -0.358 0.00 0.00 H+0 HETATM 77 H UNK 0 0.748 3.784 1.857 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.015 3.221 -0.237 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.035 2.108 1.216 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.168 1.951 -1.869 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.807 1.859 -2.550 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.859 0.371 -2.513 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.246 -2.284 -0.774 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.887 -2.096 0.962 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.693 -2.133 0.009 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.310 -1.329 -1.490 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.548 0.043 1.226 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.114 -0.653 2.480 0.00 0.00 H+0 HETATM 89 H UNK 0 1.667 -0.344 2.192 0.00 0.00 H+0 HETATM 90 H UNK 0 0.855 -1.731 1.387 0.00 0.00 H+0 HETATM 91 H UNK 0 1.766 0.418 -1.197 0.00 0.00 H+0 HETATM 92 H UNK 0 0.682 -0.985 -1.280 0.00 0.00 H+0 HETATM 93 H UNK 0 2.084 -1.016 -0.213 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.810 0.019 2.288 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.480 -0.390 2.662 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.036 1.270 2.126 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.628 -2.107 -0.402 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.278 -2.218 1.341 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.720 -1.726 0.291 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.196 -1.206 1.994 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.921 1.012 1.416 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.629 0.221 -1.018 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.560 2.548 -0.356 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.932 2.921 0.181 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.314 2.397 -1.571 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.482 1.134 0.457 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.407 1.105 1.836 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.011 -0.615 1.758 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.441 -1.369 1.897 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.760 -1.733 -0.797 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.491 -3.615 0.069 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.705 0.086 0.865 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.683 -1.676 1.275 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.832 -0.993 0.008 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.003 -3.133 -1.221 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.244 -2.022 -1.968 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.509 -2.002 -2.523 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.372 0.633 -1.301 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.182 0.409 -2.503 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.047 -0.781 -1.834 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.871 -0.984 -1.592 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.979 2.336 -1.442 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.879 3.589 -0.007 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.618 2.653 -1.625 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.277 1.183 -2.364 0.00 0.00 H+0 HETATM 126 H UNK 0 9.678 -1.198 -1.713 0.00 0.00 H+0 HETATM 127 H UNK 0 12.684 1.587 -3.385 0.00 0.00 H+0 HETATM 128 H UNK 0 11.190 2.082 -4.347 0.00 0.00 H+0 HETATM 129 H UNK 0 11.424 2.720 -2.682 0.00 0.00 H+0 HETATM 130 H UNK 0 13.242 -1.193 -0.562 0.00 0.00 H+0 HETATM 131 H UNK 0 14.498 -3.226 -0.436 0.00 0.00 H+0 HETATM 132 H UNK 0 13.424 -5.436 -0.739 0.00 0.00 H+0 HETATM 133 H UNK 0 11.056 -5.575 -1.156 0.00 0.00 H+0 HETATM 134 H UNK 0 9.728 -3.487 -1.278 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 51 65 CONECT 6 5 7 66 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 67 68 CONECT 10 9 11 12 13 CONECT 11 10 69 70 71 CONECT 12 10 72 CONECT 13 10 14 73 74 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 28 75 CONECT 18 17 19 20 76 CONECT 19 18 77 CONECT 20 18 21 78 79 CONECT 21 20 22 23 27 CONECT 22 21 80 81 82 CONECT 23 21 24 50 CONECT 24 23 25 31 CONECT 25 24 26 83 84 CONECT 26 25 27 85 86 CONECT 27 26 28 21 87 CONECT 28 27 29 30 17 CONECT 29 28 88 89 90 CONECT 30 28 91 92 93 CONECT 31 24 32 33 46 CONECT 32 31 94 95 96 CONECT 33 31 34 97 98 CONECT 34 33 35 99 100 CONECT 35 34 36 46 101 CONECT 36 35 37 38 102 CONECT 37 36 103 104 105 CONECT 38 36 39 106 107 CONECT 39 38 40 108 109 CONECT 40 39 41 42 110 CONECT 41 40 111 CONECT 42 40 43 44 45 CONECT 43 42 112 113 114 CONECT 44 42 115 116 117 CONECT 45 42 118 CONECT 46 35 47 48 31 CONECT 47 46 119 120 121 CONECT 48 46 49 50 122 CONECT 49 48 123 CONECT 50 48 23 124 125 CONECT 51 5 52 56 126 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 127 128 129 CONECT 55 53 CONECT 56 51 57 61 CONECT 57 56 58 130 CONECT 58 57 59 131 CONECT 59 58 60 132 CONECT 60 59 61 133 CONECT 61 60 56 134 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 5 CONECT 66 6 CONECT 67 9 CONECT 68 9 CONECT 69 11 CONECT 70 11 CONECT 71 11 CONECT 72 12 CONECT 73 13 CONECT 74 13 CONECT 75 17 CONECT 76 18 CONECT 77 19 CONECT 78 20 CONECT 79 20 CONECT 80 22 CONECT 81 22 CONECT 82 22 CONECT 83 25 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 27 CONECT 88 29 CONECT 89 29 CONECT 90 29 CONECT 91 30 CONECT 92 30 CONECT 93 30 CONECT 94 32 CONECT 95 32 CONECT 96 32 CONECT 97 33 CONECT 98 33 CONECT 99 34 CONECT 100 34 CONECT 101 35 CONECT 102 36 CONECT 103 37 CONECT 104 37 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 43 CONECT 113 43 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 47 CONECT 120 47 CONECT 121 47 CONECT 122 48 CONECT 123 49 CONECT 124 50 CONECT 125 50 CONECT 126 51 CONECT 127 54 CONECT 128 54 CONECT 129 54 CONECT 130 57 CONECT 131 58 CONECT 132 59 CONECT 133 60 CONECT 134 61 MASTER 0 0 0 0 0 0 0 0 134 0 276 0 END SMILES for NP0018068 (Pardinol F)[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0018068 (Pardinol F)InChI=1S/C48H73NO12/c1-27(17-20-35(52)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(33(51)24-46(34,8)32(31)23-36(53)48(30,47)10)61-38(55)26-45(7,58)25-37(54)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-53,57-58H,17-26H2,1-11H3,(H,49,54)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1 3D Structure for NP0018068 (Pardinol F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H73NO12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 856.1070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 855.51328 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@@H](NC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CC[C@@H](O)C(C)(C)O)C1(C)C)[C@@H](OC(C)=O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H73NO12/c1-27(17-20-35(52)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(33(51)24-46(34,8)32(31)23-36(53)48(30,47)10)61-38(55)26-45(7,58)25-37(54)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-53,57-58H,17-26H2,1-11H3,(H,49,54)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YNPPVMNLWLFSDD-DERQANKZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023749 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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