Showing NP-Card for Pardinol D (NP0018066)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:40:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018066 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pardinol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pardinol D 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 D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018066 (Pardinol D)Mrv1652307042107393D 129133 0 0 0 0 999 V2000 -10.8074 -2.3912 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1278 -1.1840 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3685 -0.5187 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0668 -0.9454 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5151 0.7574 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8861 0.6887 -0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 -0.2630 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -1.0395 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -0.3376 -2.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3229 -1.5075 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2068 -2.8013 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 -1.4680 -3.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -1.7767 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4093 -0.5674 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.5682 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.8770 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.2428 -0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5883 0.2010 0.8013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6655 1.4852 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -0.4775 0.9979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6695 -0.4287 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7588 -1.8562 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.0758 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 0.8823 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.5900 -1.6071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2022 0.7843 -2.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1886 0.5308 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1974 0.3148 -1.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4227 -0.7597 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.6368 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.2062 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8625 1.8096 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.0466 -0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2403 1.7936 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1542 0.2936 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3183 -0.4069 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3084 -1.8653 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6297 0.1654 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7978 -0.4928 -0.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1465 -0.0526 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2915 -0.3060 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -0.9458 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5628 -0.6590 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0094 -0.8023 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 -2.2702 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -0.1164 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6763 -0.6563 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.0964 1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7364 -1.2569 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -0.8293 1.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3684 1.9663 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4225 1.8020 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9192 2.3308 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4530 1.8152 3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9813 2.2402 4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 3.1702 4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4747 3.7226 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9324 3.2819 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3810 -2.2924 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 -3.2241 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 -2.6386 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7205 0.7139 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 1.3395 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -0.3638 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 0.6382 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 -2.8551 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 -2.7033 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -3.6250 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.2530 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -2.0994 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -2.5958 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 1.1573 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.3904 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 1.5893 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.0078 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.5444 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -2.3210 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.4870 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -1.8388 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.7877 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.5670 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 1.3768 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.1093 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.5385 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.7656 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.6902 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.6588 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.8099 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.5359 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 2.4532 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.2255 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 2.8426 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 2.0154 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 3.1136 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.6222 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 2.0393 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 2.4346 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 0.2789 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -0.2050 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -2.3108 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.1195 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 -2.4818 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 1.2447 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -0.1151 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -0.2600 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -1.6137 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 1.0138 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0774 -0.8593 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6786 0.4235 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2720 -0.9749 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8401 -1.1860 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0226 -0.8304 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4597 -1.6611 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 0.1619 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3438 -2.6481 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -1.7756 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.3500 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -0.4192 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.0999 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.2107 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -1.7955 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.2562 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7145 2.8528 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 2.0757 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6597 1.0768 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5706 1.7914 5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3516 3.5075 5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2351 4.4475 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 3.6668 1.2266 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 6 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 6 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 51 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 28 17 1 0 0 0 0 46 31 1 0 0 0 0 58 53 1 0 0 0 0 27 21 1 0 0 0 0 50 23 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 5 62 1 1 0 0 0 6 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 17 72 1 1 0 0 0 18 73 1 1 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 1 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 6 0 0 0 37100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 1 0 0 0 41108 1 0 0 0 0 43109 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 44112 1 0 0 0 0 44113 1 0 0 0 0 44114 1 0 0 0 0 45115 1 0 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 6 0 0 0 49120 1 0 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 51123 1 6 0 0 0 52124 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 56127 1 0 0 0 0 57128 1 0 0 0 0 58129 1 0 0 0 0 M END 3D MOL for NP0018066 (Pardinol D)RDKit 3D 129133 0 0 0 0 0 0 0 0999 V2000 -10.8074 -2.3912 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1278 -1.1840 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3685 -0.5187 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0668 -0.9454 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5151 0.7574 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8861 0.6887 -0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 -0.2630 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -1.0395 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -0.3376 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3229 -1.5075 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2068 -2.8013 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 -1.4680 -3.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -1.7767 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.5674 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.5682 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.8770 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.2428 -0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5883 0.2010 0.8013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6655 1.4852 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -0.4775 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.4287 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7588 -1.8562 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.0758 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 0.8823 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.5900 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7843 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 0.5308 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1974 0.3148 -1.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4227 -0.7597 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.6368 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.2062 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8625 1.8096 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.0466 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 1.7936 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.2936 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3183 -0.4069 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3084 -1.8653 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6297 0.1654 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7978 -0.4928 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1465 -0.0526 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2915 -0.3060 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -0.9458 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5628 -0.6590 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0094 -0.8023 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 -2.2702 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -0.1164 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6763 -0.6563 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.0964 1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7364 -1.2569 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -0.8293 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3684 1.9663 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4225 1.8020 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9192 2.3308 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4530 1.8152 3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9813 2.2402 4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 3.1702 4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4747 3.7226 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9324 3.2819 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3810 -2.2924 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 -3.2241 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 -2.6386 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7205 0.7139 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 1.3395 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -0.3638 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 0.6382 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 -2.8551 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 -2.7033 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -3.6250 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.2530 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -2.0994 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -2.5958 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 1.1573 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.3904 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 1.5893 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.0078 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.5444 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -2.3210 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.4870 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -1.8388 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.7877 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.5670 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 1.3768 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.1093 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.5385 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.7656 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.6902 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.6588 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.8099 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.5359 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 2.4532 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.2255 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 2.8426 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 2.0154 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 3.1136 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.6222 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 2.0393 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 2.4346 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 0.2789 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -0.2050 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -2.3108 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.1195 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 -2.4818 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 1.2447 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -0.1151 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -0.2600 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -1.6137 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 1.0138 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0774 -0.8593 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6786 0.4235 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2720 -0.9749 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8401 -1.1860 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0226 -0.8304 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4597 -1.6611 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 0.1619 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3438 -2.6481 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -1.7756 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.3500 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -0.4192 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.0999 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.2107 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -1.7955 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.2562 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7145 2.8528 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 2.0757 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6597 1.0768 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5706 1.7914 5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3516 3.5075 5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2351 4.4475 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 3.6668 1.2266 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 6 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 6 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 51 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 28 17 1 0 46 31 1 0 58 53 1 0 27 21 1 0 50 23 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 1 6 63 1 0 9 64 1 0 9 65 1 0 11 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 17 72 1 1 18 73 1 1 19 74 1 0 20 75 1 0 20 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 1 29 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 30 90 1 0 32 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 6 37100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 1 41108 1 0 43109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 45115 1 0 47116 1 0 47117 1 0 47118 1 0 48119 1 6 49120 1 0 50121 1 0 50122 1 0 51123 1 6 52124 1 0 54125 1 0 55126 1 0 56127 1 0 57128 1 0 58129 1 0 M END 3D SDF for NP0018066 (Pardinol D)Mrv1652307042107393D 129133 0 0 0 0 999 V2000 -10.8074 -2.3912 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1278 -1.1840 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3685 -0.5187 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0668 -0.9454 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5151 0.7574 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8861 0.6887 -0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 -0.2630 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -1.0395 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -0.3376 -2.1332 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3229 -1.5075 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2068 -2.8013 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 -1.4680 -3.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -1.7767 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4093 -0.5674 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.5682 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.8770 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.2428 -0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5883 0.2010 0.8013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6655 1.4852 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -0.4775 0.9979 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6695 -0.4287 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7588 -1.8562 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.0758 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 0.8823 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.5900 -1.6071 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2022 0.7843 -2.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1886 0.5308 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1974 0.3148 -1.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4227 -0.7597 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.6368 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.2062 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8625 1.8096 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.0466 -0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2403 1.7936 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1542 0.2936 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3183 -0.4069 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3084 -1.8653 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6297 0.1654 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7978 -0.4928 -0.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1465 -0.0526 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2915 -0.3060 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -0.9458 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5628 -0.6590 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0094 -0.8023 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 -2.2702 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -0.1164 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6763 -0.6563 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.0964 1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7364 -1.2569 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -0.8293 1.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3684 1.9663 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4225 1.8020 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9192 2.3308 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4530 1.8152 3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9813 2.2402 4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 3.1702 4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4747 3.7226 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9324 3.2819 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3810 -2.2924 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 -3.2241 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 -2.6386 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7205 0.7139 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 1.3395 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -0.3638 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 0.6382 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 -2.8551 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 -2.7033 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -3.6250 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.2530 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -2.0994 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -2.5958 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 1.1573 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.3904 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 1.5893 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.0078 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.5444 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -2.3210 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.4870 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -1.8388 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.7877 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.5670 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 1.3768 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.1093 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.5385 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.7656 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.6902 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.6588 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.8099 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.5359 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 2.4532 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.2255 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 2.8426 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 2.0154 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 3.1136 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.6222 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 2.0393 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 2.4346 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 0.2789 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -0.2050 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -2.3108 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.1195 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 -2.4818 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 1.2447 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -0.1151 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -0.2600 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -1.6137 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 1.0138 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0774 -0.8593 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6786 0.4235 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2720 -0.9749 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8401 -1.1860 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0226 -0.8304 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4597 -1.6611 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 0.1619 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3438 -2.6481 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -1.7756 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.3500 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -0.4192 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.0999 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.2107 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -1.7955 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.2562 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7145 2.8528 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 2.0757 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6597 1.0768 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5706 1.7914 5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3516 3.5075 5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2351 4.4475 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 3.6668 1.2266 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 6 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 6 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 51 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 28 17 1 0 0 0 0 46 31 1 0 0 0 0 58 53 1 0 0 0 0 27 21 1 0 0 0 0 50 23 1 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 1 61 1 0 0 0 0 5 62 1 1 0 0 0 6 63 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 13 70 1 0 0 0 0 13 71 1 0 0 0 0 17 72 1 1 0 0 0 18 73 1 1 0 0 0 19 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 25 80 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 26 83 1 0 0 0 0 27 84 1 1 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 32 91 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 98 1 1 0 0 0 36 99 1 6 0 0 0 37100 1 0 0 0 0 37101 1 0 0 0 0 37102 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 39105 1 0 0 0 0 39106 1 0 0 0 0 40107 1 1 0 0 0 41108 1 0 0 0 0 43109 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 44112 1 0 0 0 0 44113 1 0 0 0 0 44114 1 0 0 0 0 45115 1 0 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 6 0 0 0 49120 1 0 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 51123 1 6 0 0 0 52124 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 56127 1 0 0 0 0 57128 1 0 0 0 0 58129 1 0 0 0 0 M END > <DATABASE_ID> NP0018066 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C46H71NO11/c1-26(16-19-33(49)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(31(48)23-44(32,7)30(29)22-34(50)46(28,45)9)58-36(52)25-43(6,56)24-35(51)47-37(40(54)57-10)38(53)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-50,53,55-56H,16-25H2,1-10H3,(H,47,51)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 > <INCHI_KEY> DVXZCCHCRYPQLU-FINKOGSESA-N > <FORMULA> C46H71NO11 > <MOLECULAR_WEIGHT> 814.07 > <EXACT_MASS> 813.50271211 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 129 > <JCHEM_AVERAGE_POLARIZABILITY> 93.08068030468155 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <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)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate > <ALOGPS_LOGP> 4.07 > <JCHEM_LOGP> 3.523454199333335 > <ALOGPS_LOGS> -5.44 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.319947756294894 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.868493040315302 > <JCHEM_PKA_STRONGEST_BASIC> -0.29060099463916644 > <JCHEM_POLAR_SURFACE_AREA> 203.07999999999996 > <JCHEM_REFRACTIVITY> 218.3078 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.96e-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)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018066 (Pardinol D)RDKit 3D 129133 0 0 0 0 0 0 0 0999 V2000 -10.8074 -2.3912 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1278 -1.1840 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3685 -0.5187 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0668 -0.9454 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5151 0.7574 0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8861 0.6887 -0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 -0.2630 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -1.0395 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 -0.3376 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3229 -1.5075 -2.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2068 -2.8013 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 -1.4680 -3.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -1.7767 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.5674 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.5682 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.8770 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.2428 -0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5883 0.2010 0.8013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6655 1.4852 1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -0.4775 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.4287 -0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7588 -1.8562 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.0758 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 0.8823 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 1.5900 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7843 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 0.5308 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1974 0.3148 -1.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4227 -0.7597 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.6368 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 1.2062 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8625 1.8096 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.0466 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 1.7936 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 0.2936 0.6258 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3183 -0.4069 -0.0397 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3084 -1.8653 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6297 0.1654 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7978 -0.4928 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1465 -0.0526 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2915 -0.3060 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1530 -0.9458 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5628 -0.6590 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0094 -0.8023 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 -2.2702 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -0.1164 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6763 -0.6563 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.0964 1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7364 -1.2569 2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -0.8293 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3684 1.9663 0.8076 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4225 1.8020 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9192 2.3308 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4530 1.8152 3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9813 2.2402 4.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 3.1702 4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4747 3.7226 3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9324 3.2819 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3810 -2.2924 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 -3.2241 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 -2.6386 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7205 0.7139 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 1.3395 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -0.3638 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 0.6382 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 -2.8551 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 -2.7033 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -3.6250 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.2530 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -2.0994 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -2.5958 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 1.1573 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.3904 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 1.5893 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.0078 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.5444 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -2.3210 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -2.4870 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -1.8388 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.7877 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.5670 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 1.3768 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.1093 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.5385 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -1.7656 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.6902 -3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.6588 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 1.8099 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 1.5359 -3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 2.4532 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.2255 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 2.8426 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 2.0154 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 3.1136 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 1.6222 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 2.0393 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 2.4346 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3043 0.2789 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -0.2050 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -2.3108 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.1195 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7288 -2.4818 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 1.2447 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6403 -0.1151 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7837 -0.2600 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -1.6137 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 1.0138 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0774 -0.8593 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6786 0.4235 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2720 -0.9749 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8401 -1.1860 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0226 -0.8304 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4597 -1.6611 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 0.1619 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3438 -2.6481 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -1.7756 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.3500 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -0.4192 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.0999 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -2.2107 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -1.7955 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.2562 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7145 2.8528 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1046 2.0757 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6597 1.0768 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5706 1.7914 5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3516 3.5075 5.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2351 4.4475 3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 3.6668 1.2266 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 6 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 6 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 51 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 28 17 1 0 46 31 1 0 58 53 1 0 27 21 1 0 50 23 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 1 6 63 1 0 9 64 1 0 9 65 1 0 11 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 17 72 1 1 18 73 1 1 19 74 1 0 20 75 1 0 20 76 1 0 22 77 1 0 22 78 1 0 22 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 1 29 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 30 90 1 0 32 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 1 36 99 1 6 37100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 1 41108 1 0 43109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 45115 1 0 47116 1 0 47117 1 0 47118 1 0 48119 1 6 49120 1 0 50121 1 0 50122 1 0 51123 1 6 52124 1 0 54125 1 0 55126 1 0 56127 1 0 57128 1 0 58129 1 0 M END PDB for NP0018066 (Pardinol D)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 -10.807 -2.391 2.287 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.128 -1.184 2.049 0.00 0.00 O+0 HETATM 3 C UNK 0 -10.368 -0.519 0.763 0.00 0.00 C+0 HETATM 4 O UNK 0 -11.067 -0.945 -0.020 0.00 0.00 O+0 HETATM 5 C UNK 0 -9.515 0.757 0.755 0.00 0.00 C+0 HETATM 6 N UNK 0 -8.886 0.689 -0.614 0.00 0.00 N+0 HETATM 7 C UNK 0 -7.874 -0.263 -0.824 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.527 -1.040 0.058 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.198 -0.338 -2.133 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.323 -1.508 -2.376 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.207 -2.801 -2.359 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.764 -1.468 -3.651 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.296 -1.777 -1.335 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.409 -0.567 -1.122 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.782 0.568 -1.217 0.00 0.00 O+0 HETATM 16 O UNK 0 -3.050 -0.877 -0.792 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.164 0.243 -0.560 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.588 0.201 0.801 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.666 1.485 1.391 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.290 -0.478 0.998 0.00 0.00 C+0 HETATM 21 C UNK 0 0.670 -0.429 -0.178 0.00 0.00 C+0 HETATM 22 C UNK 0 0.759 -1.856 -0.758 0.00 0.00 C+0 HETATM 23 C UNK 0 2.041 -0.076 0.238 0.00 0.00 C+0 HETATM 24 C UNK 0 2.743 0.882 -0.367 0.00 0.00 C+0 HETATM 25 C UNK 0 2.315 1.590 -1.607 0.00 0.00 C+0 HETATM 26 C UNK 0 1.202 0.784 -2.285 0.00 0.00 C+0 HETATM 27 C UNK 0 0.189 0.531 -1.203 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.197 0.315 -1.705 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.423 -0.760 -2.694 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.539 1.637 -2.457 0.00 0.00 C+0 HETATM 31 C UNK 0 4.025 1.206 0.294 0.00 0.00 C+0 HETATM 32 C UNK 0 3.862 1.810 1.648 0.00 0.00 C+0 HETATM 33 C UNK 0 4.954 2.047 -0.537 0.00 0.00 C+0 HETATM 34 C UNK 0 6.240 1.794 0.271 0.00 0.00 C+0 HETATM 35 C UNK 0 6.154 0.294 0.626 0.00 0.00 C+0 HETATM 36 C UNK 0 7.318 -0.407 -0.040 0.00 0.00 C+0 HETATM 37 C UNK 0 7.308 -1.865 0.266 0.00 0.00 C+0 HETATM 38 C UNK 0 8.630 0.165 0.564 0.00 0.00 C+0 HETATM 39 C UNK 0 9.798 -0.493 -0.081 0.00 0.00 C+0 HETATM 40 C UNK 0 11.146 -0.053 0.403 0.00 0.00 C+0 HETATM 41 O UNK 0 11.291 -0.306 1.769 0.00 0.00 O+0 HETATM 42 C UNK 0 12.153 -0.946 -0.338 0.00 0.00 C+0 HETATM 43 C UNK 0 13.563 -0.659 0.075 0.00 0.00 C+0 HETATM 44 C UNK 0 12.009 -0.802 -1.832 0.00 0.00 C+0 HETATM 45 O UNK 0 11.793 -2.270 -0.004 0.00 0.00 O+0 HETATM 46 C UNK 0 4.804 -0.116 0.294 0.00 0.00 C+0 HETATM 47 C UNK 0 4.676 -0.656 -1.128 0.00 0.00 C+0 HETATM 48 C UNK 0 4.098 -1.096 1.192 0.00 0.00 C+0 HETATM 49 O UNK 0 4.736 -1.257 2.401 0.00 0.00 O+0 HETATM 50 C UNK 0 2.631 -0.829 1.387 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.368 1.966 0.808 0.00 0.00 C+0 HETATM 52 O UNK 0 -11.422 1.802 -0.119 0.00 0.00 O+0 HETATM 53 C UNK 0 -10.919 2.331 2.100 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.453 1.815 3.270 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.981 2.240 4.491 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.966 3.170 4.576 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.475 3.723 3.376 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.932 3.282 2.189 0.00 0.00 C+0 HETATM 59 H UNK 0 -11.381 -2.292 3.243 0.00 0.00 H+0 HETATM 60 H UNK 0 -10.065 -3.224 2.341 0.00 0.00 H+0 HETATM 61 H UNK 0 -11.481 -2.639 1.431 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.720 0.714 1.467 0.00 0.00 H+0 HETATM 63 H UNK 0 -9.227 1.339 -1.309 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.036 -0.364 -2.918 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.697 0.638 -2.330 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.750 -2.855 -3.329 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.884 -2.703 -1.512 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.509 -3.625 -2.190 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.168 -2.253 -3.819 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.682 -2.099 -0.382 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.590 -2.596 -1.701 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.846 1.157 -0.622 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.343 -0.390 1.424 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.096 1.589 2.171 0.00 0.00 H+0 HETATM 75 H UNK 0 0.179 -0.008 1.910 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.464 -1.544 1.275 0.00 0.00 H+0 HETATM 77 H UNK 0 1.660 -2.321 -0.322 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.090 -2.487 -0.430 0.00 0.00 H+0 HETATM 79 H UNK 0 0.920 -1.839 -1.844 0.00 0.00 H+0 HETATM 80 H UNK 0 3.167 1.788 -2.281 0.00 0.00 H+0 HETATM 81 H UNK 0 1.882 2.567 -1.321 0.00 0.00 H+0 HETATM 82 H UNK 0 0.729 1.377 -3.081 0.00 0.00 H+0 HETATM 83 H UNK 0 1.631 -0.109 -2.742 0.00 0.00 H+0 HETATM 84 H UNK 0 0.126 1.539 -0.653 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.408 -1.766 -2.237 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.817 -0.690 -3.626 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.505 -0.659 -3.048 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.618 1.810 -2.345 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.248 1.536 -3.534 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.960 2.453 -2.025 0.00 0.00 H+0 HETATM 91 H UNK 0 4.215 1.226 2.497 0.00 0.00 H+0 HETATM 92 H UNK 0 4.307 2.843 1.636 0.00 0.00 H+0 HETATM 93 H UNK 0 2.762 2.015 1.796 0.00 0.00 H+0 HETATM 94 H UNK 0 4.688 3.114 -0.549 0.00 0.00 H+0 HETATM 95 H UNK 0 5.035 1.622 -1.547 0.00 0.00 H+0 HETATM 96 H UNK 0 7.104 2.039 -0.340 0.00 0.00 H+0 HETATM 97 H UNK 0 6.234 2.435 1.166 0.00 0.00 H+0 HETATM 98 H UNK 0 6.304 0.279 1.752 0.00 0.00 H+0 HETATM 99 H UNK 0 7.348 -0.205 -1.108 0.00 0.00 H+0 HETATM 100 H UNK 0 6.346 -2.311 0.487 0.00 0.00 H+0 HETATM 101 H UNK 0 8.046 -2.119 1.104 0.00 0.00 H+0 HETATM 102 H UNK 0 7.729 -2.482 -0.584 0.00 0.00 H+0 HETATM 103 H UNK 0 8.707 1.245 0.427 0.00 0.00 H+0 HETATM 104 H UNK 0 8.640 -0.115 1.661 0.00 0.00 H+0 HETATM 105 H UNK 0 9.784 -0.260 -1.191 0.00 0.00 H+0 HETATM 106 H UNK 0 9.778 -1.614 0.084 0.00 0.00 H+0 HETATM 107 H UNK 0 11.292 1.014 0.184 0.00 0.00 H+0 HETATM 108 H UNK 0 12.077 -0.859 1.957 0.00 0.00 H+0 HETATM 109 H UNK 0 13.679 0.424 0.224 0.00 0.00 H+0 HETATM 110 H UNK 0 14.272 -0.975 -0.727 0.00 0.00 H+0 HETATM 111 H UNK 0 13.840 -1.186 1.018 0.00 0.00 H+0 HETATM 112 H UNK 0 13.023 -0.830 -2.271 0.00 0.00 H+0 HETATM 113 H UNK 0 11.460 -1.661 -2.253 0.00 0.00 H+0 HETATM 114 H UNK 0 11.530 0.162 -2.093 0.00 0.00 H+0 HETATM 115 H UNK 0 12.344 -2.648 0.721 0.00 0.00 H+0 HETATM 116 H UNK 0 4.687 -1.776 -1.060 0.00 0.00 H+0 HETATM 117 H UNK 0 5.470 -0.350 -1.798 0.00 0.00 H+0 HETATM 118 H UNK 0 3.693 -0.419 -1.581 0.00 0.00 H+0 HETATM 119 H UNK 0 4.136 -2.100 0.672 0.00 0.00 H+0 HETATM 120 H UNK 0 4.639 -2.211 2.732 0.00 0.00 H+0 HETATM 121 H UNK 0 2.069 -1.796 1.514 0.00 0.00 H+0 HETATM 122 H UNK 0 2.449 -0.256 2.300 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.714 2.853 0.417 0.00 0.00 H+0 HETATM 124 H UNK 0 -11.105 2.076 -1.013 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.660 1.077 3.323 0.00 0.00 H+0 HETATM 126 H UNK 0 -10.571 1.791 5.409 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.352 3.507 5.520 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.235 4.447 3.447 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.281 3.667 1.227 0.00 0.00 H+0 CONECT 1 2 59 60 61 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 51 62 CONECT 6 5 7 63 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 64 65 CONECT 10 9 11 12 13 CONECT 11 10 66 67 68 CONECT 12 10 69 CONECT 13 10 14 70 71 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 28 72 CONECT 18 17 19 20 73 CONECT 19 18 74 CONECT 20 18 21 75 76 CONECT 21 20 22 23 27 CONECT 22 21 77 78 79 CONECT 23 21 24 50 CONECT 24 23 25 31 CONECT 25 24 26 80 81 CONECT 26 25 27 82 83 CONECT 27 26 28 21 84 CONECT 28 27 29 30 17 CONECT 29 28 85 86 87 CONECT 30 28 88 89 90 CONECT 31 24 32 33 46 CONECT 32 31 91 92 93 CONECT 33 31 34 94 95 CONECT 34 33 35 96 97 CONECT 35 34 36 46 98 CONECT 36 35 37 38 99 CONECT 37 36 100 101 102 CONECT 38 36 39 103 104 CONECT 39 38 40 105 106 CONECT 40 39 41 42 107 CONECT 41 40 108 CONECT 42 40 43 44 45 CONECT 43 42 109 110 111 CONECT 44 42 112 113 114 CONECT 45 42 115 CONECT 46 35 47 48 31 CONECT 47 46 116 117 118 CONECT 48 46 49 50 119 CONECT 49 48 120 CONECT 50 48 23 121 122 CONECT 51 5 52 53 123 CONECT 52 51 124 CONECT 53 51 54 58 CONECT 54 53 55 125 CONECT 55 54 56 126 CONECT 56 55 57 127 CONECT 57 56 58 128 CONECT 58 57 53 129 CONECT 59 1 CONECT 60 1 CONECT 61 1 CONECT 62 5 CONECT 63 6 CONECT 64 9 CONECT 65 9 CONECT 66 11 CONECT 67 11 CONECT 68 11 CONECT 69 12 CONECT 70 13 CONECT 71 13 CONECT 72 17 CONECT 73 18 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 22 CONECT 78 22 CONECT 79 22 CONECT 80 25 CONECT 81 25 CONECT 82 26 CONECT 83 26 CONECT 84 27 CONECT 85 29 CONECT 86 29 CONECT 87 29 CONECT 88 30 CONECT 89 30 CONECT 90 30 CONECT 91 32 CONECT 92 32 CONECT 93 32 CONECT 94 33 CONECT 95 33 CONECT 96 34 CONECT 97 34 CONECT 98 35 CONECT 99 36 CONECT 100 37 CONECT 101 37 CONECT 102 37 CONECT 103 38 CONECT 104 38 CONECT 105 39 CONECT 106 39 CONECT 107 40 CONECT 108 41 CONECT 109 43 CONECT 110 43 CONECT 111 43 CONECT 112 44 CONECT 113 44 CONECT 114 44 CONECT 115 45 CONECT 116 47 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 54 CONECT 126 55 CONECT 127 56 CONECT 128 57 CONECT 129 58 MASTER 0 0 0 0 0 0 0 0 129 0 266 0 END SMILES for NP0018066 (Pardinol D)[H]O[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] INCHI for NP0018066 (Pardinol D)InChI=1S/C46H71NO11/c1-26(16-19-33(49)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(31(48)23-44(32,7)30(29)22-34(50)46(28,45)9)58-36(52)25-43(6,56)24-35(51)47-37(40(54)57-10)38(53)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-50,53,55-56H,16-25H2,1-10H3,(H,47,51)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 3D Structure for NP0018066 (Pardinol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C46H71NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 814.0700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 813.50271 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)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-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)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-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](O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H71NO11/c1-26(16-19-33(49)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(31(48)23-44(32,7)30(29)22-34(50)46(28,45)9)58-36(52)25-43(6,56)24-35(51)47-37(40(54)57-10)38(53)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-50,53,55-56H,16-25H2,1-10H3,(H,47,51)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DVXZCCHCRYPQLU-FINKOGSESA-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 | NPA023747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442408 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590999 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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