16394575 -OEChem-02282021193D 89 94 0 1 0 0 0 0 0999 V2000 -5.5483 -0.9383 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9547 -0.0582 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -0.1854 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6556 0.0078 1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 0.9657 -0.0561 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0362 -0.4021 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0870 0.6690 0.6677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6615 -0.4650 -0.5661 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3375 -0.8339 0.4173 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2533 0.6470 0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1162 -1.3936 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.0102 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 1.3414 0.1808 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4374 2.0386 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.6534 -0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3740 0.1679 0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9371 1.3757 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -1.8436 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -0.7758 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 1.4808 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 2.5039 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 0.4200 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -1.8682 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 1.2851 -2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -0.9270 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 1.3550 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 -0.1050 -0.1852 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5006 -0.7105 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0247 -0.9619 0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8524 -1.1669 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9774 -2.1521 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8685 -0.1155 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -0.2490 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3726 -0.2759 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7495 -0.4022 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8615 -0.4603 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2273 -0.6308 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -0.5727 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 0.8119 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.3145 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -1.3563 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 0.3703 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -1.4298 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -2.4118 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 1.7872 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 3.0069 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 1.7364 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 2.4804 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 2.7258 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 0.7090 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 2.3936 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.3773 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.1868 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.5733 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 2.5432 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 1.1611 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 2.9321 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 3.2966 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 2.1973 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0454 0.5134 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 1.3558 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -2.8553 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 0.8000 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 1.2085 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 2.3530 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -0.6259 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 -1.9765 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 1.9164 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 1.8247 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -0.5373 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0389 -1.6224 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3281 -0.4524 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5743 -0.0655 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2200 -1.2507 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 -2.0896 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8263 -1.9878 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3731 -2.3053 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4739 -3.0741 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 0.5976 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2504 -1.1776 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3403 0.6380 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2178 -1.1137 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 -1.3092 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 0.4498 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6837 -1.2964 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8568 0.4579 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0071 -0.6682 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4506 0.2045 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2749 -1.5590 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 M END > DB05263 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VMOZFSWFUBLCNN-AAPULDEBSA-N/SDF?record_type=3d > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)OC(=O)CCCCC > InChI=1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1 > VMOZFSWFUBLCNN-AAPULDEBSA-N > C33H52O4 > 512.775 > 512.386560154 > 3 > 89 > 0.00010140198842409091 > 64.08152803964794 > 0 > 0 > 0 > 0 > (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate > 6.34 > 7.402672706333332 > -7.52 > 1 > 0 > 6 > 0 > -4.048865166442464 > 44.760000000000005 > 147.84730000000002 > 6 > 0 > 1.55e-05 g/l > (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate > 0 $$$$