Showing NP-Card for Pardinol C (NP0018065)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:40:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:27:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018065 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pardinol C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pardinol C 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 (3R)-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]-3-methyl-5-oxopentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018065 (Pardinol C)Mrv1652307042107393D 129133 0 0 0 0 999 V2000 9.8326 -1.5785 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8460 -0.8288 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -1.0383 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -2.0176 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -0.1536 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0779 -0.0035 1.5982 N 0 0 1 0 0 0 0 0 0 0 0 0 6.8492 0.1603 2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -0.3466 3.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.9647 1.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6608 0.5708 0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9629 -0.4281 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.2264 1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.9335 0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0622 1.5480 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4364 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.3032 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 0.0225 -1.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1544 0.4811 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0370 -0.3449 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4163 -0.3108 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.1902 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.5863 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -2.0449 0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9408 -2.5602 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7219 -1.7085 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 -2.2472 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5426 -2.4241 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -3.6262 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.3634 -1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9194 -1.6646 -3.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.2048 1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8155 1.0673 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -0.4754 2.5486 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5929 0.7711 2.9174 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7624 1.3979 1.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1083 1.5336 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8838 2.5727 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 0.2857 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2417 0.2836 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0778 0.2659 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3770 -0.8952 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4680 0.1005 -1.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3340 -0.3918 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3253 1.3069 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1587 -0.9742 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 0.9519 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0529 0.1466 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.1040 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6834 3.1354 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.6267 -0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4603 -0.5609 1.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5249 -1.7530 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 0.0744 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5566 -0.5701 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 0.1621 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4554 1.5749 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4803 2.2336 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5849 1.4830 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -1.9634 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 -0.8653 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -2.4398 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 0.9076 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -1.3048 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 1.7293 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 1.7049 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -0.5313 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.3659 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.0289 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.6214 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.6254 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 2.1201 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.8160 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 1.5576 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.1673 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.3554 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.1966 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.3026 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -2.5607 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.4090 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -3.6304 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.4352 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.5094 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.1803 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.7072 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -3.4559 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.7085 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -4.3909 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -3.8957 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.7642 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.7035 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 1.9365 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 1.3120 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 0.4015 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.7482 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -1.2568 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 0.4486 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 1.3354 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 2.5279 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 1.8680 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 2.2179 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 2.8262 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9746 3.5240 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.6007 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 0.3563 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9069 1.1422 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8273 -0.6416 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 1.1905 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1736 -1.4560 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9866 0.3896 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3570 -0.7331 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -1.3057 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 1.8530 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3926 1.0869 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 2.0764 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6538 -0.6287 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2773 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -0.6858 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 0.8752 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 2.5476 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.6657 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.2972 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.7617 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 0.1608 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4326 -2.5803 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6205 -1.6683 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.3248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 2.1820 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3855 3.2985 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 1.9966 1.5646 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 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 22 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 1 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 29 17 1 0 0 0 0 46 31 1 0 0 0 0 58 53 1 0 0 0 0 25 19 1 0 0 0 0 50 21 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 6 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 6 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 1 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 6 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 6 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 1 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 NP0018065 (Pardinol C)RDKit 3D 129133 0 0 0 0 0 0 0 0999 V2000 9.8326 -1.5785 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8460 -0.8288 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -1.0383 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -2.0176 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -0.1536 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0779 -0.0035 1.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 0.1603 2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -0.3466 3.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.9647 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.5708 0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9629 -0.4281 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.2264 1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.9335 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 1.5480 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4364 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.3032 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 0.0225 -1.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1544 0.4811 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.3449 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4163 -0.3108 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.1902 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.5863 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -2.0449 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -2.5602 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.7085 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 -2.2472 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5426 -2.4241 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -3.6262 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.3634 -1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9194 -1.6646 -3.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.2048 1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8155 1.0673 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -0.4754 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 0.7711 2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 1.3979 1.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1083 1.5336 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8838 2.5727 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 0.2857 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2417 0.2836 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0778 0.2659 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3770 -0.8952 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4680 0.1005 -1.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3340 -0.3918 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3253 1.3069 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1587 -0.9742 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 0.9519 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0529 0.1466 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.1040 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6834 3.1354 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.6267 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4603 -0.5609 1.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5249 -1.7530 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 0.0744 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5566 -0.5701 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 0.1621 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4554 1.5749 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4803 2.2336 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5849 1.4830 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -1.9634 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 -0.8653 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -2.4398 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 0.9076 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -1.3048 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 1.7293 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 1.7049 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -0.5313 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.3659 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.0289 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.6214 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.6254 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 2.1201 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.8160 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 1.5576 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.1673 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.3554 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.1966 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.3026 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -2.5607 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.4090 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -3.6304 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.4352 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.5094 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.1803 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.7072 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -3.4559 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.7085 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -4.3909 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -3.8957 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.7642 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.7035 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 1.9365 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 1.3120 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 0.4015 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.7482 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -1.2568 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 0.4486 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 1.3354 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 2.5279 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 1.8680 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 2.2179 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 2.8262 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9746 3.5240 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.6007 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 0.3563 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9069 1.1422 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8273 -0.6416 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 1.1905 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1736 -1.4560 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9866 0.3896 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3570 -0.7331 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -1.3057 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 1.8530 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3926 1.0869 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 2.0764 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6538 -0.6287 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2773 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -0.6858 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 0.8752 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 2.5476 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.6657 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.2972 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.7617 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 0.1608 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4326 -2.5803 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6205 -1.6683 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.3248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 2.1820 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3855 3.2985 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 1.9966 1.5646 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 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 22 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 1 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 29 17 1 0 46 31 1 0 58 53 1 0 25 19 1 0 50 21 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 6 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 6 18 73 1 0 18 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 1 27 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 6 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 6 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 1 52124 1 0 54125 1 0 55126 1 0 56127 1 0 57128 1 0 58129 1 0 M END 3D SDF for NP0018065 (Pardinol C)Mrv1652307042107393D 129133 0 0 0 0 999 V2000 9.8326 -1.5785 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8460 -0.8288 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -1.0383 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -2.0176 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -0.1536 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0779 -0.0035 1.5982 N 0 0 1 0 0 0 0 0 0 0 0 0 6.8492 0.1603 2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -0.3466 3.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.9647 1.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6608 0.5708 0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9629 -0.4281 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.2264 1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.9335 0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0622 1.5480 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4364 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.3032 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 0.0225 -1.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1544 0.4811 -0.4809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0370 -0.3449 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4163 -0.3108 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.1902 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.5863 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -2.0449 0.6967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9408 -2.5602 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7219 -1.7085 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 -2.2472 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5426 -2.4241 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -3.6262 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.3634 -1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9194 -1.6646 -3.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.2048 1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8155 1.0673 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -0.4754 2.5486 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5929 0.7711 2.9174 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7624 1.3979 1.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1083 1.5336 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8838 2.5727 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 0.2857 1.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2417 0.2836 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0778 0.2659 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3770 -0.8952 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4680 0.1005 -1.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3340 -0.3918 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3253 1.3069 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1587 -0.9742 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 0.9519 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0529 0.1466 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.1040 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6834 3.1354 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.6267 -0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4603 -0.5609 1.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5249 -1.7530 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 0.0744 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5566 -0.5701 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 0.1621 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4554 1.5749 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4803 2.2336 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5849 1.4830 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -1.9634 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 -0.8653 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -2.4398 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 0.9076 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -1.3048 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 1.7293 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 1.7049 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -0.5313 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.3659 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.0289 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.6214 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.6254 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 2.1201 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.8160 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 1.5576 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.1673 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.3554 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.1966 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.3026 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -2.5607 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.4090 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -3.6304 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.4352 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.5094 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.1803 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.7072 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -3.4559 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.7085 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -4.3909 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -3.8957 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.7642 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.7035 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 1.9365 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 1.3120 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 0.4015 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.7482 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -1.2568 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 0.4486 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 1.3354 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 2.5279 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 1.8680 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 2.2179 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 2.8262 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9746 3.5240 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.6007 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 0.3563 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9069 1.1422 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8273 -0.6416 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 1.1905 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1736 -1.4560 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9866 0.3896 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3570 -0.7331 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -1.3057 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 1.8530 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3926 1.0869 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 2.0764 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6538 -0.6287 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2773 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -0.6858 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 0.8752 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 2.5476 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.6657 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.2972 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.7617 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 0.1608 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4326 -2.5803 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6205 -1.6683 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.3248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 2.1820 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3855 3.2985 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 1.9966 1.5646 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 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 22 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 1 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 29 17 1 0 0 0 0 46 31 1 0 0 0 0 58 53 1 0 0 0 0 25 19 1 0 0 0 0 50 21 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 6 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 6 0 0 0 18 73 1 0 0 0 0 18 74 1 0 0 0 0 20 75 1 0 0 0 0 20 76 1 0 0 0 0 20 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 82 1 1 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 6 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 6 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 1 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> NP0018065 > <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])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[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(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 > <INCHI_KEY> BKWGPNSHTAIBII-FINKOGSESA-N > <FORMULA> C46H71NO11 > <MOLECULAR_WEIGHT> 814.07 > <EXACT_MASS> 813.50271211 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 129 > <JCHEM_AVERAGE_POLARIZABILITY> 91.89847955186488 > <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]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-3-hydroxy-4-{[(1S,2S)-1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-methylbutanoate > <ALOGPS_LOGP> 4.06 > <JCHEM_LOGP> 3.523454199333335 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.229585189711617 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.643239476387016 > <JCHEM_PKA_STRONGEST_BASIC> -0.29060099482365775 > <JCHEM_POLAR_SURFACE_AREA> 203.07999999999996 > <JCHEM_REFRACTIVITY> 218.30780000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.23e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-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 NP0018065 (Pardinol C)RDKit 3D 129133 0 0 0 0 0 0 0 0999 V2000 9.8326 -1.5785 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8460 -0.8288 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -1.0383 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -2.0176 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -0.1536 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0779 -0.0035 1.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 0.1603 2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 -0.3466 3.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.9647 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.5708 0.9751 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9629 -0.4281 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 0.2264 1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 1.9335 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 1.5480 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4364 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.3032 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 0.0225 -1.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1544 0.4811 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.3449 -0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4163 -0.3108 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.1902 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.5863 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -2.0449 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -2.5602 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.7085 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 -2.2472 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5426 -2.4241 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -3.6262 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -1.3634 -1.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9194 -1.6646 -3.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.2048 1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8155 1.0673 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -0.4754 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 0.7711 2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 1.3979 1.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1083 1.5336 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8838 2.5727 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 0.2857 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2417 0.2836 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0778 0.2659 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3770 -0.8952 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4680 0.1005 -1.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3340 -0.3918 -3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3253 1.3069 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1587 -0.9742 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 0.9519 0.6933 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0529 0.1466 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.1040 0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6834 3.1354 1.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 1.6267 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4603 -0.5609 1.6731 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5249 -1.7530 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 0.0744 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5566 -0.5701 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 0.1621 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4554 1.5749 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4803 2.2336 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5849 1.4830 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -1.9634 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 -0.8653 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 -2.4398 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5487 0.9076 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -1.3048 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 1.7293 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4370 1.7049 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -0.5313 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.3659 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.0289 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -0.6214 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.6254 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 2.1201 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.8160 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 1.5576 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.1673 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.3554 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.1966 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.3026 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -2.5607 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.4090 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -3.6304 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -2.4352 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -1.5094 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -2.1803 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -1.7072 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 -3.4559 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.7085 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -4.3909 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -3.8957 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.7642 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -1.7035 -3.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 1.9365 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 1.3120 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 0.4015 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.7482 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2895 -1.2568 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 0.4486 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 1.3354 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 2.5279 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 1.8680 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 2.2179 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 2.8262 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9746 3.5240 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 -0.6007 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 0.3563 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9069 1.1422 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8273 -0.6416 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 1.1905 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1736 -1.4560 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9866 0.3896 -3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3570 -0.7331 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -1.3057 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3102 1.8530 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3926 1.0869 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 2.0764 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6538 -0.6287 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2773 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -0.6858 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 0.8752 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 2.5476 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.6657 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 2.2972 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 1.7617 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3289 0.1608 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4326 -2.5803 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6205 -1.6683 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 -0.3248 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 2.1820 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3855 3.2985 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 1.9966 1.5646 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 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 22 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 1 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 29 17 1 0 46 31 1 0 58 53 1 0 25 19 1 0 50 21 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 6 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 6 18 73 1 0 18 74 1 0 20 75 1 0 20 76 1 0 20 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 1 27 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 6 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 6 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 1 52124 1 0 54125 1 0 55126 1 0 56127 1 0 57128 1 0 58129 1 0 M END PDB for NP0018065 (Pardinol C)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 9.833 -1.579 -2.655 0.00 0.00 C+0 HETATM 2 O UNK 0 9.846 -0.829 -1.457 0.00 0.00 O+0 HETATM 3 C UNK 0 9.107 -1.038 -0.330 0.00 0.00 C+0 HETATM 4 O UNK 0 8.323 -2.018 -0.359 0.00 0.00 O+0 HETATM 5 C UNK 0 9.203 -0.154 0.879 0.00 0.00 C+0 HETATM 6 N UNK 0 8.078 -0.004 1.598 0.00 0.00 N+0 HETATM 7 C UNK 0 6.849 0.160 2.383 0.00 0.00 C+0 HETATM 8 O UNK 0 6.821 -0.347 3.494 0.00 0.00 O+0 HETATM 9 C UNK 0 5.876 0.965 1.656 0.00 0.00 C+0 HETATM 10 C UNK 0 4.661 0.571 0.975 0.00 0.00 C+0 HETATM 11 C UNK 0 4.963 -0.428 -0.129 0.00 0.00 C+0 HETATM 12 O UNK 0 3.610 0.226 1.731 0.00 0.00 O+0 HETATM 13 C UNK 0 4.218 1.934 0.218 0.00 0.00 C+0 HETATM 14 C UNK 0 3.062 1.548 -0.535 0.00 0.00 C+0 HETATM 15 O UNK 0 2.447 2.436 -1.272 0.00 0.00 O+0 HETATM 16 O UNK 0 2.491 0.303 -0.582 0.00 0.00 O+0 HETATM 17 C UNK 0 1.335 0.023 -1.428 0.00 0.00 C+0 HETATM 18 C UNK 0 0.154 0.481 -0.481 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.037 -0.345 -0.878 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.416 -0.311 -2.312 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.224 0.190 -0.118 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.914 -0.586 0.720 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.889 -2.045 0.697 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.941 -2.560 -0.406 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.722 -1.708 -0.318 0.00 0.00 C+0 HETATM 26 C UNK 0 0.555 -2.247 -0.820 0.00 0.00 C+0 HETATM 27 C UNK 0 1.543 -2.424 0.351 0.00 0.00 C+0 HETATM 28 C UNK 0 0.377 -3.626 -1.398 0.00 0.00 C+0 HETATM 29 C UNK 0 1.246 -1.363 -1.828 0.00 0.00 C+0 HETATM 30 O UNK 0 0.919 -1.665 -3.135 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.736 0.205 1.659 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.816 1.067 2.443 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.692 -0.475 2.549 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.593 0.771 2.917 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.762 1.398 1.585 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.108 1.534 0.999 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.884 2.573 1.889 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.936 0.286 1.224 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.242 0.284 0.548 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.078 0.266 -0.987 0.00 0.00 C+0 HETATM 41 O UNK 0 -8.377 -0.895 -1.353 0.00 0.00 O+0 HETATM 42 C UNK 0 -10.468 0.101 -1.558 0.00 0.00 C+0 HETATM 43 C UNK 0 -10.334 -0.392 -3.030 0.00 0.00 C+0 HETATM 44 C UNK 0 -11.325 1.307 -1.544 0.00 0.00 C+0 HETATM 45 O UNK 0 -11.159 -0.974 -0.960 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.665 0.952 0.693 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.053 0.147 -0.503 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.809 2.104 0.158 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.683 3.135 1.067 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.538 1.627 -0.376 0.00 0.00 C+0 HETATM 51 C UNK 0 10.460 -0.561 1.673 0.00 0.00 C+0 HETATM 52 O UNK 0 10.525 -1.753 2.183 0.00 0.00 O+0 HETATM 53 C UNK 0 11.611 0.074 0.982 0.00 0.00 C+0 HETATM 54 C UNK 0 12.557 -0.570 0.289 0.00 0.00 C+0 HETATM 55 C UNK 0 13.505 0.162 -0.451 0.00 0.00 C+0 HETATM 56 C UNK 0 13.455 1.575 -0.442 0.00 0.00 C+0 HETATM 57 C UNK 0 12.480 2.234 0.278 0.00 0.00 C+0 HETATM 58 C UNK 0 11.585 1.483 0.971 0.00 0.00 C+0 HETATM 59 H UNK 0 8.784 -1.963 -2.799 0.00 0.00 H+0 HETATM 60 H UNK 0 9.998 -0.865 -3.474 0.00 0.00 H+0 HETATM 61 H UNK 0 10.553 -2.440 -2.650 0.00 0.00 H+0 HETATM 62 H UNK 0 9.549 0.908 0.465 0.00 0.00 H+0 HETATM 63 H UNK 0 8.029 -1.305 1.801 0.00 0.00 H+0 HETATM 64 H UNK 0 5.520 1.729 2.527 0.00 0.00 H+0 HETATM 65 H UNK 0 6.437 1.705 0.989 0.00 0.00 H+0 HETATM 66 H UNK 0 6.083 -0.531 -0.206 0.00 0.00 H+0 HETATM 67 H UNK 0 4.541 -1.366 0.121 0.00 0.00 H+0 HETATM 68 H UNK 0 4.620 -0.029 -1.084 0.00 0.00 H+0 HETATM 69 H UNK 0 3.604 -0.621 2.214 0.00 0.00 H+0 HETATM 70 H UNK 0 4.014 2.625 1.042 0.00 0.00 H+0 HETATM 71 H UNK 0 5.105 2.120 -0.379 0.00 0.00 H+0 HETATM 72 H UNK 0 1.300 0.816 -2.160 0.00 0.00 H+0 HETATM 73 H UNK 0 0.050 1.558 -0.633 0.00 0.00 H+0 HETATM 74 H UNK 0 0.436 0.167 0.554 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.716 0.355 -2.876 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.416 0.197 -2.496 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.592 -1.303 -2.776 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.857 -2.561 0.621 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.413 -2.409 1.657 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.749 -3.630 -0.201 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.500 -2.435 -1.356 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.579 -1.509 0.791 0.00 0.00 H+0 HETATM 83 H UNK 0 1.001 -2.180 1.274 0.00 0.00 H+0 HETATM 84 H UNK 0 2.361 -1.707 0.239 0.00 0.00 H+0 HETATM 85 H UNK 0 1.945 -3.456 0.408 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.321 -3.708 -2.222 0.00 0.00 H+0 HETATM 87 H UNK 0 0.266 -4.391 -0.596 0.00 0.00 H+0 HETATM 88 H UNK 0 1.409 -3.896 -1.822 0.00 0.00 H+0 HETATM 89 H UNK 0 2.354 -1.764 -1.792 0.00 0.00 H+0 HETATM 90 H UNK 0 1.682 -1.704 -3.761 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.248 1.937 2.954 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.864 1.312 1.959 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.473 0.402 3.317 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.199 -0.748 3.484 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.290 -1.257 2.099 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.496 0.449 3.423 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.010 1.335 3.664 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.458 2.528 1.814 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.211 1.868 -0.002 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.892 2.218 2.116 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.300 2.826 2.777 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.975 3.524 1.278 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.371 -0.601 1.037 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.207 0.356 2.345 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.907 1.142 0.766 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.827 -0.642 0.756 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.653 1.190 -1.299 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.174 -1.456 -0.551 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.987 0.390 -3.697 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.357 -0.733 -3.299 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.694 -1.306 -2.995 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.310 1.853 -2.533 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.393 1.087 -1.344 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.007 2.076 -0.810 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.654 -0.629 -0.149 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.174 -0.277 -1.023 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.723 -0.686 -0.355 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.452 0.875 -1.280 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.395 2.548 -0.678 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.834 3.666 0.982 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.711 2.297 -0.048 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.513 1.762 -1.510 0.00 0.00 H+0 HETATM 123 H UNK 0 10.329 0.161 2.613 0.00 0.00 H+0 HETATM 124 H UNK 0 10.433 -2.580 1.702 0.00 0.00 H+0 HETATM 125 H UNK 0 12.620 -1.668 0.279 0.00 0.00 H+0 HETATM 126 H UNK 0 14.263 -0.325 -1.018 0.00 0.00 H+0 HETATM 127 H UNK 0 14.132 2.182 -0.990 0.00 0.00 H+0 HETATM 128 H UNK 0 12.386 3.299 0.291 0.00 0.00 H+0 HETATM 129 H UNK 0 10.806 1.997 1.565 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 29 72 CONECT 18 17 19 73 74 CONECT 19 18 20 21 25 CONECT 20 19 75 76 77 CONECT 21 19 22 50 CONECT 22 21 23 31 CONECT 23 22 24 78 79 CONECT 24 23 25 80 81 CONECT 25 24 26 19 82 CONECT 26 25 27 28 29 CONECT 27 26 83 84 85 CONECT 28 26 86 87 88 CONECT 29 26 30 17 89 CONECT 30 29 90 CONECT 31 22 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 21 121 122 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 18 CONECT 75 20 CONECT 76 20 CONECT 77 20 CONECT 78 23 CONECT 79 23 CONECT 80 24 CONECT 81 24 CONECT 82 25 CONECT 83 27 CONECT 84 27 CONECT 85 27 CONECT 86 28 CONECT 87 28 CONECT 88 28 CONECT 89 29 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 NP0018065 (Pardinol C)[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])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[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 NP0018065 (Pardinol C)InChI=1S/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 3D Structure for NP0018065 (Pardinol C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-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]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-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]1C[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)C(C)(C)[C@H]1O)[C@@H](O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C46H71NO11/c1-26(16-19-33(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)/t26-,28-,31-,32+,33-,34+,37+,38+,39+,43-,44-,45+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BKWGPNSHTAIBII-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 | NPA023746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442407 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139590998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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