101577100 -OEChem-12181917073D 56 59 0 1 0 0 0 0 0999 V2000 -3.3823 -0.0518 -1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -2.6824 1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 -1.4306 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 2.9078 0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 -0.2441 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -1.1273 -1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.9199 -0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1656 -0.1650 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2180 0.7956 0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8229 -0.5986 0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4373 0.3079 -0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9458 2.2215 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.5301 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.7924 0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4069 1.8456 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 1.9324 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.6957 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 1.7870 0.4963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3997 -0.1511 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 0.4211 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -0.2978 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -0.8805 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -2.0994 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 3.0109 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 0.2871 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 0.5607 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -2.2205 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 -1.0300 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.8029 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 0.8814 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -0.6558 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.0094 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.5969 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.6391 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -2.3480 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 2.2260 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 2.3353 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 2.8938 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 1.9576 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 1.8096 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.7752 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -0.2658 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -0.9793 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -0.0606 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.8518 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -1.8109 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -3.0231 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 -1.0201 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 3.9335 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 3.0791 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 1.1283 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 1.2011 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 1.1670 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.1891 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 3.6902 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8729 0.3525 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 48 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 24 1 0 0 0 0 4 55 1 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 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 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 27 2 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > DBMET02922 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IUQDOOCYHUQZCK-QQVOSXMISA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](CO)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H28O6/c1-20-5-3-13(25)8-16(20)12(10-23)7-14-15-4-6-22(28,18(27)11-24)21(15,2)9-17(26)19(14)20/h3,5,8,12,14-15,19,23-24,28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,19-,20+,21+,22+/m1/s1 > IUQDOOCYHUQZCK-QQVOSXMISA-N > C22H28O6 > 388.46 > 388.188588622 > 6 > 56 > -2.7724328991598782e-06 > 41.299928376556544 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-5-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione > 1.26 > 0.5867983876666666 > -3.09 > 0 > 0 > 4 > 0 > 13.910107066504674 > 12.577622941202495 > -1.4703643918887448 > 111.9 > 103.96839999999995 > 3 > 1 > 3.15e-01 g/l > doravirine > 0 $$$$