6918548 -OEChem-12152013153D 65 69 0 1 0 0 0 0 0999 V2000 3.5271 0.7609 0.6616 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.9851 1.9282 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.4448 -0.4756 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -2.1950 0.7826 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -0.2681 1.6958 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -2.6514 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 5.9372 0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 -3.4449 -1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.9305 -0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4445 0.4394 -1.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9457 -1.2518 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0365 0.9798 -1.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6996 -0.7408 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.1982 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -0.7713 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.0718 0.8245 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6518 1.1849 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -2.0523 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.2386 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.5704 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 2.4051 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 3.5030 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -1.0254 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 3.6103 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.8643 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 2.6778 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 4.7651 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 3.6147 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.1691 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -0.7436 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 4.8690 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -3.0387 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -1.6131 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -2.7606 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -3.6673 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -4.9237 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 1.1966 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 0.2340 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -0.0543 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -1.6888 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.1298 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.2523 -3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -1.6138 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -0.2164 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.2531 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -2.9721 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -1.7960 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.3055 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 2.3067 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 2.1720 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 4.3686 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 3.4867 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 -2.9382 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 1.7682 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 3.1251 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 5.6499 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 3.8955 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8059 3.1276 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -2.3941 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 0.1414 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -3.9179 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -1.3737 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4542 -4.6551 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -5.5798 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 -5.4686 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 53 1 0 0 0 0 7 31 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB16221 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHZPUDNSVGRVMB-RXDLHWJPSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]1(C)C[C@H](C1=CC=C(C=C1)C(C)=O)C1=C3CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1 > VHZPUDNSVGRVMB-RXDLHWJPSA-N > C28H29F5O3 > 508.529 > 508.203685609 > 3 > 65 > -1.562459545896537e-05 > 49.028994758316436 > 0 > 1 > 0 > 0 > (1S,3aS,3bS,10R,11aS)-10-(4-acetylphenyl)-1-hydroxy-11a-methyl-1-(1,1,2,2,2-pentafluoroethyl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 4.73 > 5.174117124333334 > -5.08 > 0 > 0 > 5 > 0 > 16.08730254147252 > 11.806206901663215 > -4.195755156198382 > 54.37 > 125.59219999999996 > 4 > 0 > 4.24e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$