Showing NP-Card for n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid (NP0308287)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-11 01:58:20 UTC | |||||||||||||||
Updated at | 2022-09-11 01:58:20 UTC | |||||||||||||||
NP-MRD ID | NP0308287 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid | |||||||||||||||
Description | N4,N6-bis[11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-9,11-dimethyl-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N4,N6-bis[11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-9,11-dimethyl-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid. | |||||||||||||||
Structure | MOL for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)Mrv1652309112203582D 91 98 0 0 0 0 999 V2000 5.7485 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -5.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -4.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -3.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -1.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 -1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5219 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4535 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7824 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7298 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2282 -1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7570 -2.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2614 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5387 -2.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -3.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0009 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 -4.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3117 -5.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 -5.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -6.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 -4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -5.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 -3.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -3.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -4.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -3.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -2.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -2.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -1.2556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 0.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 0.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 0.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -3.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -4.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -4.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -4.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -5.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -3.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 4 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 2 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 4 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 4 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 55 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 61 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 75 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 51 82 1 0 0 0 0 82 83 1 0 0 0 0 47 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 84 88 1 0 0 0 0 88 89 2 0 0 0 0 45 89 1 0 0 0 0 89 90 1 0 0 0 0 46 91 1 0 0 0 0 42 91 1 0 0 0 0 M END 3D MOL for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)RDKit 3D 177184 0 0 0 0 0 0 0 0999 V2000 -3.2743 -5.9147 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -4.7317 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -4.2763 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7012 -3.1900 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -2.4976 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 -1.2380 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1476 -0.6275 -1.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.7361 -2.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 0.0738 -2.8066 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7248 -0.1102 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3747 0.8232 -3.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 -0.8360 -1.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 -1.6915 -1.1196 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0458 -1.3769 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 -2.4293 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 -1.3471 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3593 -1.9498 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 -2.5877 -2.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6325 -1.6251 -1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8212 -2.5284 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3483 -2.2027 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3303 -0.6797 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0977 -0.3680 -0.6802 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5945 0.5518 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2855 0.0087 -2.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3078 1.9325 -1.7746 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3335 2.6491 -3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9907 2.7196 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1128 3.8733 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5648 4.7594 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7784 4.0329 -0.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4436 5.3496 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8257 2.9665 -0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2673 2.6874 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 2.4978 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 3.6873 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 3.1582 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 4.4014 -1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 2.0888 -1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 1.5845 -2.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8552 1.7675 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -2.9562 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -4.0734 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -4.5032 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -3.8690 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -2.7631 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -2.1598 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -1.1151 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -0.6450 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 -0.5778 0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 0.4167 -0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1558 1.8268 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 2.3289 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 2.5023 0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 3.4339 1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9747 3.2964 2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 4.7023 3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 2.4396 3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 4.0679 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 4.9749 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 3.9349 0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0241 5.0086 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0377 4.9257 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3296 3.4537 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9043 2.8812 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5987 2.3804 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7821 3.0464 -2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2161 1.2201 -1.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3785 1.0264 -3.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 0.1406 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7453 -1.1462 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6111 -1.2776 -2.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 -2.2540 -1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9341 -3.3957 -2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9975 -2.4000 -0.3891 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1650 -3.7858 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 -4.0127 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5588 -3.9052 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 -2.1937 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -3.2660 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -1.0153 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 0.1045 -0.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3208 -0.0002 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -2.6316 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -2.2338 2.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0748 3.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -3.9531 3.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -3.7141 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -4.3220 2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -5.5195 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 -2.3181 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -6.0419 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -5.7099 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -6.8320 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9029 -4.7909 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -2.8275 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -0.6665 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 0.0226 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0080 1.5117 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5475 -2.7820 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -0.4017 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 -1.9673 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4446 -3.0585 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1314 -3.1421 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -0.9680 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -0.6458 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 -2.3259 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5540 -2.1969 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5840 -3.5666 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6978 -2.5909 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3806 -2.5782 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1948 -0.2100 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -0.4053 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3922 0.2277 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6266 1.9488 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0773 3.4916 -2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3296 3.0438 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9935 3.1137 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 2.1264 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9073 5.5657 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 6.0904 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3863 5.5448 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3677 2.0131 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 1.6766 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1686 3.2980 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0006 2.5257 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8557 1.5202 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 3.1328 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 4.0808 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 4.4645 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 2.0961 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.7878 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 2.7418 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 1.0022 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 0.2608 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 0.2847 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 2.4262 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 4.4228 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 2.9916 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 4.9180 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 5.4728 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 4.7513 3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 2.8361 4.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 2.3078 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 1.4437 3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6070 6.0037 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4873 4.7424 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6238 5.2912 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9640 5.4647 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8235 3.1282 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9735 3.2117 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0294 2.0474 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8481 0.1096 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9683 1.8591 -3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4760 0.9766 -3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8184 0.4072 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 0.0585 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -3.0393 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 -3.8480 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 -4.1532 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3549 -1.6960 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0423 -4.6005 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4234 -5.0215 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3383 -3.2964 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -4.1159 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 -3.1080 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3595 -3.6787 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6690 -4.8575 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 0.9634 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 0.5366 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 -1.0486 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 0.4879 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -3.0353 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -6.3834 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -5.6569 4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -5.3782 3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.5044 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 14 16 1 0 14 13 1 0 13 12 1 0 12 10 2 3 10 11 1 0 10 9 1 0 9 8 1 0 8 6 2 0 6 7 1 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 2 1 1 0 2 43 1 0 43 42 2 0 42 91 1 0 91 46 1 0 46 45 2 0 45 44 1 0 45 89 1 0 89 90 1 0 89 88 2 0 88 87 1 0 87 86 1 0 86 85 2 0 85 84 1 0 84 47 2 0 47 48 1 0 48 49 1 0 48 50 2 0 50 51 1 0 51 82 1 0 82 83 1 0 82 81 1 0 81 79 1 0 79 80 2 0 79 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 75 73 1 0 73 74 1 0 73 71 1 0 71 72 2 0 71 70 1 0 70 68 1 0 68 69 1 0 68 66 1 0 66 67 2 0 66 65 1 0 65 64 1 0 64 63 1 0 63 62 1 0 62 61 1 0 61 59 1 0 59 60 2 0 59 55 1 0 55 54 1 0 54 52 2 0 52 53 1 0 55 56 1 0 56 57 1 0 56 58 1 0 9 40 1 0 40 41 1 0 40 39 1 0 39 37 1 0 37 38 2 0 37 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 33 31 1 0 31 32 1 0 31 29 1 0 29 30 2 0 29 28 1 0 28 26 1 0 26 27 1 0 26 24 1 0 24 25 2 0 24 23 1 0 23 22 1 0 22 21 1 0 21 20 1 0 20 19 1 0 19 17 1 0 17 18 2 0 17 13 1 0 42 5 1 0 47 46 1 0 52 51 1 0 19 23 1 0 44 43 1 0 84 88 1 0 61 65 1 0 15102 1 0 15103 1 0 15104 1 0 14101 1 0 16105 1 0 16106 1 0 16107 1 0 13100 1 1 11 99 1 0 9 98 1 6 7 97 1 0 4 96 1 0 3 95 1 0 1 92 1 0 1 93 1 0 1 94 1 0 91177 1 0 90174 1 0 90175 1 0 90176 1 0 86173 1 0 49135 1 0 51136 1 6 82169 1 6 83170 1 0 83171 1 0 83172 1 0 75161 1 1 76162 1 0 77163 1 0 77164 1 0 77165 1 0 78166 1 0 78167 1 0 78168 1 0 74158 1 0 74159 1 0 74160 1 0 70156 1 0 70157 1 0 69153 1 0 69154 1 0 69155 1 0 65152 1 1 64150 1 0 64151 1 0 63148 1 0 63149 1 0 62146 1 0 62147 1 0 55138 1 1 53137 1 0 56139 1 0 57140 1 0 57141 1 0 57142 1 0 58143 1 0 58144 1 0 58145 1 0 40131 1 6 41132 1 0 41133 1 0 41134 1 0 33123 1 6 34124 1 0 35125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 36130 1 0 32120 1 0 32121 1 0 32122 1 0 28118 1 0 28119 1 0 27115 1 0 27116 1 0 27117 1 0 23114 1 1 22112 1 0 22113 1 0 21110 1 0 21111 1 0 20108 1 0 20109 1 0 M END 3D SDF for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)Mrv1652309112203582D 91 98 0 0 0 0 999 V2000 5.7485 -5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -5.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -4.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -3.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 -1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -1.9642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 -1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5219 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4535 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7824 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7298 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2282 -1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7570 -2.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2614 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5387 -2.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -3.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0009 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 -4.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3117 -5.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 -5.2345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -6.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 -4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -5.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 -3.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -3.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -4.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -4.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -3.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -2.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -2.0514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -1.2556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 0.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 0.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 1.2479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 0.8791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -3.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -4.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -4.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -4.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -4.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -5.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -3.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 4 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 9 40 1 0 0 0 0 40 41 1 0 0 0 0 5 42 1 0 0 0 0 42 43 2 0 0 0 0 2 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 4 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 4 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 55 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 61 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 75 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 51 82 1 0 0 0 0 82 83 1 0 0 0 0 47 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 84 88 1 0 0 0 0 88 89 2 0 0 0 0 45 89 1 0 0 0 0 89 90 1 0 0 0 0 46 91 1 0 0 0 0 42 91 1 0 0 0 0 M END > <DATABASE_ID> NP0308287 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)C1N=C(O)C(N=C(O)C2=CC=C(C)C3=C2NC2=C(O3)C(C)=C3OC=NC3=C2C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O > <INCHI_IDENTIFIER> InChI=1S/C63H86N12O16/c1-28(2)42-60(84)74-23-17-19-37(74)58(82)70(13)25-39(76)72(15)49(30(5)6)62(86)89-34(11)44(56(80)66-42)68-54(78)36-22-21-32(9)51-46(36)65-48-41(47-52(88-27-64-47)33(10)53(48)91-51)55(79)69-45-35(12)90-63(87)50(31(7)8)73(16)40(77)26-71(14)59(83)38-20-18-24-75(38)61(85)43(29(3)4)67-57(45)81/h21-22,27-31,34-35,37-38,42-45,49-50,65H,17-20,23-26H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,79) > <INCHI_KEY> RQKXACONPJCHNX-UHFFFAOYSA-N > <FORMULA> C63H86N12O16 > <MOLECULAR_WEIGHT> 1267.449 > <EXACT_MASS> 1266.628474737 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 177 > <JCHEM_AVERAGE_POLARIZABILITY> 132.258956099095 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N4,N6-bis[11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-9,11-dimethyl-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid > <JCHEM_LOGP> 4.2256909790821995 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.474843960135785 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.873533409564254 > <JCHEM_PKA_STRONGEST_BASIC> 1.589193443703487 > <JCHEM_POLAR_SURFACE_AREA> 352.1099999999999 > <JCHEM_REFRACTIVITY> 327.94789999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> N4,N6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5H-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)PDB for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)HEADER PROTEIN 11-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-22 0 HETATM 1 C UNK 0 10.730 -10.622 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.247 -9.554 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.017 -8.286 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.533 -7.217 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.637 -6.003 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.153 -4.935 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 9.256 -3.721 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 11.923 -3.667 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 13.272 -4.409 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.241 -2.870 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 11.892 -2.127 0.000 0.00 0.00 O+0 HETATM 12 N UNK 0 14.558 -2.073 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 15.908 -2.815 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.876 -1.276 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.646 -0.007 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.527 -0.533 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.225 -2.018 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 17.194 -0.479 0.000 0.00 0.00 O+0 HETATM 19 N UNK 0 18.574 -2.761 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 20.029 -2.256 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.959 -3.483 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.080 -4.747 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 18.606 -4.301 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 17.288 -5.098 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 15.939 -4.355 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 17.319 -6.638 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 18.668 -7.380 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.001 -7.434 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.033 -8.974 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 17.382 -9.717 0.000 0.00 0.00 O+0 HETATM 31 N UNK 0 14.715 -9.771 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 14.746 -11.311 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.366 -9.028 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.048 -9.825 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.699 -9.083 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.080 -11.365 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.335 -7.489 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 14.652 -6.692 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 11.986 -6.746 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 11.954 -5.206 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.605 -4.464 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.319 -6.800 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.350 -8.340 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 8.032 -9.137 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.683 -8.394 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.652 -6.854 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.303 -6.112 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.272 -4.572 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 6.589 -3.775 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 3.923 -3.829 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 3.891 -2.290 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.573 -3.087 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 2.605 -4.626 0.000 0.00 0.00 O+0 HETATM 54 N UNK 0 1.224 -2.344 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 1.193 -0.804 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.125 -1.601 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.474 -0.858 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.093 -3.141 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.156 -0.061 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.690 0.068 0.000 0.00 0.00 O+0 HETATM 61 N UNK 0 -0.187 1.478 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.352 2.485 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.755 3.905 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.780 3.775 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.131 2.275 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.480 1.533 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 2.511 -0.007 0.000 0.00 0.00 O+0 HETATM 68 N UNK 0 3.797 2.329 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 3.766 3.869 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.146 1.587 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.464 2.384 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 6.433 3.923 0.000 0.00 0.00 O+0 HETATM 73 N UNK 0 7.813 1.641 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 9.131 2.438 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.845 0.101 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.194 -0.641 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 9.225 -2.181 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 10.511 0.156 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 6.527 -0.696 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 5.178 0.047 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 6.558 -2.235 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 5.240 -3.032 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.171 -4.260 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 3.985 -6.909 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 2.511 -6.463 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 1.631 -7.727 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 2.562 -8.954 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 4.016 -8.448 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.366 -9.191 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.397 -10.731 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 7.970 -6.057 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 43 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 42 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 40 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 13 18 19 CONECT 18 17 CONECT 19 17 20 23 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 19 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 9 41 CONECT 41 40 CONECT 42 5 43 91 CONECT 43 42 2 44 CONECT 44 43 45 CONECT 45 44 46 89 CONECT 46 45 47 91 CONECT 47 46 48 84 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 82 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 59 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 55 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 61 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 76 79 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 75 80 81 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 51 83 CONECT 83 82 CONECT 84 47 85 88 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 84 89 CONECT 89 88 45 90 CONECT 90 89 CONECT 91 46 42 MASTER 0 0 0 0 0 0 0 0 91 0 196 0 END 3D PDB for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)SMILES for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)CC(C)C1N=C(O)C(N=C(O)C2=CC=C(C)C3=C2NC2=C(O3)C(C)=C3OC=NC3=C2C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O INCHI for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)InChI=1S/C63H86N12O16/c1-28(2)42-60(84)74-23-17-19-37(74)58(82)70(13)25-39(76)72(15)49(30(5)6)62(86)89-34(11)44(56(80)66-42)68-54(78)36-22-21-32(9)51-46(36)65-48-41(47-52(88-27-64-47)33(10)53(48)91-51)55(79)69-45-35(12)90-63(87)50(31(7)8)73(16)40(77)26-71(14)59(83)38-20-18-24-75(38)61(85)43(29(3)4)67-57(45)81/h21-22,27-31,34-35,37-38,42-45,49-50,65H,17-20,23-26H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,79) Structure for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid)3D Structure for NP0308287 (n4,n6-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-9,11-dimethyl-5h-[1,3]oxazolo[4,5-b]phenoxazine-4,6-dicarboximidic acid) | |||||||||||||||
Synonyms |
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Chemical Formula | C63H86N12O16 | |||||||||||||||
Average Mass | 1267.4490 Da | |||||||||||||||
Monoisotopic Mass | 1266.62847 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(C)C1N=C(O)C(N=C(O)C2=CC=C(C)C3=C2NC2=C(O3)C(C)=C3OC=NC3=C2C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O | |||||||||||||||
InChI Identifier | InChI=1S/C63H86N12O16/c1-28(2)42-60(84)74-23-17-19-37(74)58(82)70(13)25-39(76)72(15)49(30(5)6)62(86)89-34(11)44(56(80)66-42)68-54(78)36-22-21-32(9)51-46(36)65-48-41(47-52(88-27-64-47)33(10)53(48)91-51)55(79)69-45-35(12)90-63(87)50(31(7)8)73(16)40(77)26-71(14)59(83)38-20-18-24-75(38)61(85)43(29(3)4)67-57(45)81/h21-22,27-31,34-35,37-38,42-45,49-50,65H,17-20,23-26H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,79) | |||||||||||||||
InChI Key | RQKXACONPJCHNX-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||
Kingdom | Organic compounds | |||||||||||||||
Super Class | Organic acids and derivatives | |||||||||||||||
Class | Peptidomimetics | |||||||||||||||
Sub Class | Depsipeptides | |||||||||||||||
Direct Parent | Cyclic depsipeptides | |||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||
External Descriptors | Not Available | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
HMDB ID | Not Available | |||||||||||||||
DrugBank ID | Not Available | |||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||
FoodDB ID | Not Available | |||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||
Chemspider ID | Not Available | |||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||
BioCyc ID | Not Available | |||||||||||||||
BiGG ID | Not Available | |||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||
METLIN ID | Not Available | |||||||||||||||
PubChem Compound | 162867081 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
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