100949812 -OEChem-12181917093D 60 63 0 1 0 0 0 0 0999 V2000 -3.2518 0.1068 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 1.9930 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 -2.1346 -1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 1.8105 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0626 0.1183 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 1.0372 1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 0.1797 -0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1211 -0.8993 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2845 -0.8310 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9170 0.5595 -0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3780 -0.2219 0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4933 1.5553 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -2.1908 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 1.7471 -0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4115 0.6785 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3840 -1.7698 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -1.9793 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -1.9251 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3439 0.0848 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -0.5384 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 0.3910 0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5536 0.7242 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 1.9950 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -3.1200 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 -0.0451 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -0.3877 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 2.1263 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 0.9357 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.7395 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -0.9513 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 0.5908 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.6882 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 2.3538 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -2.9519 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 -2.6188 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.6628 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -2.1308 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -2.2453 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -1.9682 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -2.9302 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.8223 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 0.0787 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 0.9379 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 0.1275 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 0.0181 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.4994 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.7150 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 2.9145 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -0.3872 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 2.7869 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -4.0663 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -3.0712 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -3.1815 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -1.1013 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 0.5642 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 -1.2294 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -2.9644 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 3.1008 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 2.1820 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -0.1588 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 18 1 0 0 0 0 3 57 1 0 0 0 0 4 21 1 0 0 0 0 4 59 1 0 0 0 0 5 25 1 0 0 0 0 5 60 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 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 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 14 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 21 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 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 24 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 26 2 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 M END > DBMET02924 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ROLJDADTPPYLGN-XCHSPOASSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@](C)(O)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H32O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,17-18,23,25-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,17+,18+,19-,20-,21+,22-/m0/s1 > ROLJDADTPPYLGN-XCHSPOASSA-N > C22H32O6 > 392.492 > 392.21988875 > 6 > 60 > -1.2406381676646635e-06 > 42.550809573635604 > 1 > 5 > 0 > 1 > (1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.70 > -0.2924206486666679 > -2.59 > 0 > 0 > 4 > 0 > 14.004449441954117 > 12.97171117244773 > -2.8511937857573226 > 118.22000000000001 > 105.41369999999996 > 2 > 1 > 1.00e+00 g/l > doravirine > 0 $$$$