17150 -OEChem-08181913163D 53 56 0 1 0 0 0 0 0999 V2000 -5.3049 1.2411 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 2.5587 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.7597 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 1.8712 0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 0.5068 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2846 -0.7440 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9534 -1.0911 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0512 0.1095 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3079 0.5132 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0111 1.6885 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 -1.7874 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.4625 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4472 -0.2281 -0.8137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6900 -0.9883 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -2.3844 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 0.3956 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -2.7282 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -1.5629 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 1.1102 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.3580 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 0.8683 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.7194 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 0.7207 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -0.5939 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 1.8991 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -0.5544 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -1.2769 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.2155 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 1.8752 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 2.6151 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -2.5522 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 -2.3000 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 1.5236 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 -1.2423 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -1.2592 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -3.2229 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -2.2812 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9271 -0.4159 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 1.3238 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 0.2204 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 -2.9916 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 -3.6253 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.1811 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 1.0317 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 0.6138 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -1.0905 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 0.5951 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.6732 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 1.8344 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 2.1641 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 3.3756 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.6758 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 2.8271 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 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 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB01569 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMVODTGMYSRMNP-GNIMZFFESA-N/SDF?record_type=3d > [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C(C=O)=C[C@]12C > InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 > AMVODTGMYSRMNP-GNIMZFFESA-N > C21H28O4 > 344.4446 > 344.198759384 > 4 > 53 > 38.12579444380454 > 1 > 2 > 0 > 1 > (1S,3aS,3bS,9aR,9bS,10R,11aS)-1,10-dihydroxy-1,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-8-carbaldehyde > 2.59 > 1.7636854946666674 > -3.76 > 0 > 4 > 0 > 15.057423587940171 > 14.39254855721346 > -2.8510091417772525 > 74.6 > 96.90269999999998 > 1 > 1 > 6.05e-02 g/l > amorolfine hydrochloride > 0 $$$$