91667753 -OEChem-12181917143D 59 62 0 1 0 0 0 0 0999 V2000 3.1074 0.1176 1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -2.0450 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -1.7475 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -0.4681 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 -0.7105 1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.1352 -0.3249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0188 0.9945 0.0884 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3747 0.8806 -0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0244 -0.4693 -0.0916 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2633 0.3235 0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3702 -1.4717 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 2.2636 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -1.6906 -0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2855 1.8580 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -0.6182 -0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2463 2.0842 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -0.1748 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.9606 -0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5747 -0.3401 0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2802 0.6455 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -0.7531 -2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.8807 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 3.2365 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 0.1602 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 0.5911 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -1.9257 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -0.6855 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 0.9323 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 0.8924 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -0.4037 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.5141 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.3078 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 3.0881 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 2.6002 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 -2.5628 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 2.1452 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 2.3954 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 3.0014 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.1958 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.6997 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -0.2113 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -1.0598 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 1.9282 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -0.1747 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -0.0246 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -0.6109 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -1.7462 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -2.8315 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -0.8300 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -2.8506 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 3.3970 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 3.1982 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 4.1146 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.2418 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -0.1061 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 1.4785 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -2.8658 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -2.1506 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.1318 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 19 1 0 0 0 0 3 58 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 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 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 M END > DBMET02929 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GXALFBTWPDTDIR-BRBLPNDGSA-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@H](C)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17-19,23,25-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,18+,19+,20-,21-,22-/m0/s1 > GXALFBTWPDTDIR-BRBLPNDGSA-N > C22H32O5 > 376.493 > 376.22497413 > 5 > 59 > -1.1210499586237607e-06 > 41.79119341922257 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,10-dihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.39 > 0.9448328463333323 > -2.91 > 0 > 0 > 4 > 0 > 14.219745805611923 > 12.989498149792718 > -2.851076487674521 > 97.99000000000001 > 103.80859999999998 > 2 > 1 > 4.62e-01 g/l > doravirine > 0 $$$$