256737 -OEChem-02062018083D 45 48 0 1 0 0 0 0 0999 V2000 -4.0999 0.9625 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 -1.3327 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -0.1617 -0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 0.8577 -0.4463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8236 -0.4464 0.1658 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3403 -0.6432 -0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4686 0.5386 0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8767 0.7087 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6249 2.0319 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.5233 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -0.7790 -0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1004 1.9072 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -1.9605 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 0.9442 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 0.3559 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -2.1623 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -0.9308 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 1.4432 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -1.0881 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 1.2716 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 0.0069 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -0.3919 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -0.6563 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 0.4998 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 1.3766 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 2.0802 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 2.9837 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -1.9399 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3500 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -0.8889 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 2.0900 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 2.7192 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -2.8132 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.9520 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 0.9789 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 0.0992 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 1.8545 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -2.4657 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -2.9844 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.2834 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -1.3372 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 2.4469 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.0773 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 2.1372 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 0.7027 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END > DB07702 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PROQIPRRNZUXQM-PNVOZDDCSA-N/SDF?record_type=3d > [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O > InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 > PROQIPRRNZUXQM-PNVOZDDCSA-N > C18H24O3 > 288.3814 > 288.172544634 > 3 > 45 > -0.00047117972310013517 > 32.9515660071756 > 1 > 3 > 0 > 1 > (1S,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol > 2.54 > 2.6705977213333343 > -3.38 > 0 > 0 > 4 > 0 > 13.624095464604599 > 10.326834303487214 > -3.1565353881592606 > 60.69 > 81.2662 > 0 > 1 > 1.19e-01 g/l > cefazolin sodium > 0 $$$$