128563 -OEChem-10051722443D 59 62 0 1 0 0 0 0 0999 V2000 3.4465 1.7751 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -3.1220 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -1.9361 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 3.8207 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 0.8274 -1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 2.4157 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -1.7081 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -3.9464 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 1.1052 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7943 0.6627 0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5744 0.1451 0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0576 2.0558 0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4094 2.5168 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 0.5202 -0.6804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0931 3.0362 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -0.2244 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -1.2779 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 -0.9077 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 1.2183 1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 0.6981 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 -1.8571 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3342 0.3273 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3986 2.6330 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 1.3811 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.2911 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 0.1909 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -1.4449 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -4.0879 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 1.5485 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -0.7078 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -5.3670 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 0.0486 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 1.9528 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 3.2652 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 2.5011 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 0.5024 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 4.0016 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 3.2482 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.2999 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.2531 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -1.3127 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -0.9160 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 2.0069 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 1.4445 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.2842 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 1.1113 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 1.3171 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.3008 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -1.9820 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 0.0776 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.0777 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.1599 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 1.6107 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 1.0036 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 2.5481 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.7752 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -5.7177 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -5.2097 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -6.1286 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > DB12327 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBSYBRPAKCASQB-AGQYDFLVSA-N/SDF?record_type=3d > COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=COC=C1 > InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 > OBSYBRPAKCASQB-AGQYDFLVSA-N > C23H28O8 > 432.469 > 432.178417862 > 4 > 59 > 44.16734545590812 > 1 > 0 > 0 > 1 > methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate > 2.48 > 2.389013855999999 > -3.73 > 0 > 4 > 0 > 16.451682896728908 > -2.888544410171351 > 109.11000000000003 > 105.99539999999999 > 5 > 1 > 8.00e-02 g/l > salvinorin A > 0 $$$$