7074810 -OEChem-10051722403D 53 56 0 1 0 0 0 0 0999 V2000 -3.3136 -0.2391 1.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -0.2739 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 2.2694 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 0.6361 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 0.0360 -0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0184 -1.1603 0.2653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3957 -1.1038 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2577 -0.4065 0.4514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8731 -2.3820 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -1.9196 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 0.2992 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 1.2914 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 0.4319 -0.5769 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2847 -2.1610 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.1966 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 1.3486 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -2.1382 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -0.7775 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 0.3213 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 1.7363 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.4842 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 1.7991 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -0.6956 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 1.8161 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 0.5913 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -1.1432 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -1.3440 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -3.2356 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -2.6992 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -2.1616 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -2.4816 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 1.3407 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 2.1938 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -3.1602 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.9950 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 1.0582 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.3621 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -0.6813 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 2.3430 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.3970 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -2.9187 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 1.8236 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 2.6213 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 1.3745 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 0.5130 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -0.3870 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -0.6688 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 2.6940 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 1.8545 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -1.5751 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 2.3295 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.0860 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 1.8706 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 47 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 53 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 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 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > DB12081 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCFCRXOJOFDUMZ-ONKRVSLGSA-N/SDF?record_type=3d > C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO > InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1 > BCFCRXOJOFDUMZ-ONKRVSLGSA-N > C21H28O4 > 344.451 > 344.198759382 > 4 > 53 > 38.24436202868645 > 1 > 2 > 0 > 1 > (2S,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-dien-5-one > 2.98 > 2.1783517503333334 > -4.01 > 0 > 4 > 0 > 13.904907569111607 > 12.581433770227726 > -3.3299883266174843 > 74.60000000000001 > 96.65749999999997 > 2 > 1 > 3.34e-02 g/l > (2S,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-dien-5-one > 0 $$$$