101577099 -OEChem-12181917053D 58 61 0 1 0 0 0 0 0999 V2000 3.3433 0.0803 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -1.8618 -1.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3866 0.6485 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 2.7274 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -1.6165 0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -1.4925 1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.0305 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1275 1.0254 0.3208 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2414 0.8520 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7690 -0.5935 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4153 0.5276 0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6932 -1.3906 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -1.6831 -0.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8315 2.3768 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.8206 -0.6234 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2288 1.9195 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 2.0681 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 1.7227 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5006 0.1745 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.3114 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 0.0299 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -0.8060 -2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -2.1911 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 2.8747 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 0.0710 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -1.2657 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -2.4207 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -1.2981 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 0.8442 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 0.9911 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.6578 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -1.5367 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -2.1291 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.6448 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 3.1134 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 2.7911 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 2.9129 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 1.9065 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 2.5413 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 2.5129 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.8009 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 1.1246 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 0.1266 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -0.6256 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.0216 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -0.7115 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -1.7305 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -3.0619 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 0.5892 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 3.8390 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 2.8841 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -2.5812 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.8564 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 -2.0705 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -1.1556 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 -3.4279 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 3.4651 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7556 -2.4625 0.6360 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 13 1 0 0 0 0 2 52 1 0 0 0 0 3 21 2 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 26 1 0 0 0 0 5 58 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 14 1 0 0 0 0 8 29 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 13 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 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 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 26 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 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > DBMET02920 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWVWYEYPXGVBNQ-DZDRLISQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](CO)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H30O6/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/h3,5,8,12,14-15,17,19,23-24,26,28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,17+,19-,20+,21+,22+/m1/s1 > NWVWYEYPXGVBNQ-DZDRLISQSA-N > C22H30O6 > 390.476 > 390.204238686 > 6 > 58 > -2.7460240454082715e-06 > 41.79649184989065 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.05 > 0.2012841340000005 > -2.78 > 0 > 0 > 4 > 0 > 13.86932206260642 > 12.586102331235997 > -1.470350213653563 > 115.06 > 104.89359999999996 > 3 > 1 > 6.51e-01 g/l > doravirine > 0 $$$$