11954369 -OEChem-11291912583D 56 59 0 1 0 0 0 0 0999 V2000 1.1054 -0.3086 -1.3245 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 2.9878 0.4325 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -2.1687 1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 0.0417 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 -2.1418 -0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.5812 -1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -0.1561 0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0758 1.0051 -0.0925 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2987 0.8392 0.5695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9607 -0.4815 0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2814 0.3466 -0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9056 2.2514 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -1.4452 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 1.8659 -0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0088 -1.7089 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4261 -0.6729 0.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1865 2.0592 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -0.3171 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.8883 0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2107 0.6096 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.3587 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 2.6754 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.9112 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -1.8885 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6292 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -1.5800 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -1.8720 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -0.6072 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.0251 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 0.7796 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.2163 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 2.4770 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 3.1331 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -1.3815 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -2.3031 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 2.0947 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -2.5340 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 2.9631 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 2.2515 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.4040 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 0.5292 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 -1.2182 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 1.8843 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 3.7432 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 2.5428 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 2.3702 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.7988 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -0.2104 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -1.9231 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -2.8554 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -2.9638 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.5519 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -2.3340 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.2827 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -2.7813 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3113 -2.8991 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 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 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB09095 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OGPWIDANBSLJPC-RFPWEZLHSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1 > OGPWIDANBSLJPC-RFPWEZLHSA-N > C22H28F2O4 > 394.459 > 394.195565708 > 4 > 56 > 40.200831929970484 > 1 > 2 > 0 > 1 > (1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.22 > 2.011321779666665 > -3.95 > 0 > 4 > 0 > 14.009788198789298 > 13.418263447906684 > -3.295502644315541 > 74.6 > 100.99329999999998 > 2 > 1 > 4.46e-02 g/l > L-ornithinium(1+) (+)-aspartate > 0 $$$$