644073 -OEChem-10051719263D 75 81 0 1 0 0 0 0 0999 V2000 0.2206 2.8253 1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 2.2556 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 0.6756 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 5.0125 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -2.1213 -0.1002 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2081 -0.2829 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6791 0.4885 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6335 1.3692 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3656 1.4844 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1341 -0.1118 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0668 -1.0832 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -1.1310 -1.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2871 0.6873 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.7038 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -0.4487 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 1.4232 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.2153 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.3418 -0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1841 -1.5072 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 1.1183 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 2.7072 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -3.1778 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -1.7467 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -4.2636 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -0.0933 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 2.1443 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 3.7398 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -5.4044 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -4.3696 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 1.9718 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 3.4415 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -2.2569 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 -2.8119 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -1.6808 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 1.2468 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3604 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.8555 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -1.6281 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -1.6849 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 0.1163 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.2427 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.6761 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.9761 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -0.9638 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.1278 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 0.0015 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -0.7364 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -1.0630 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -2.2505 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.6534 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -2.7917 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -4.5040 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -0.5909 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 0.9394 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -0.5049 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 1.9683 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 1.5199 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -5.4177 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -6.3838 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -4.6524 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -3.6950 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 2.3606 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 0.9435 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 2.5574 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 4.2339 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -3.1642 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -2.5348 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -1.5205 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -3.0906 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -3.7475 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 -2.5547 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1271 -2.6721 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 -1.0353 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -1.3008 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 5.0163 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 57 1 0 0 0 0 4 27 1 0 0 0 0 4 75 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > DB00921 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMRJXGBAOAMLHD-IHFGGWKQSA-N/SDF?record_type=3d > CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4 > InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 > RMRJXGBAOAMLHD-IHFGGWKQSA-N > C29H41NO4 > 467.6401 > 467.303558805 > 5 > 75 > 0.9970019099331584 > 53.03006633487111 > 1 > 2 > 0 > 0 > (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol > 4.53 > 3.5498807580676766 > -4.44 > 0 > 1 > 7 > 1 > 14.298024374194794 > 10.415402339767466 > 9.631016280066325 > 62.160000000000004 > 131.7623 > 5 > 1 > 1.68e-02 g/l > tetrahydrofolic acid > 0 $$$$