91667671 -OEChem-12181917143D 59 62 0 1 0 0 0 0 0999 V2000 3.1144 0.3232 1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.9703 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 0.5691 0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9462 -2.0628 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 -0.8952 1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 0.0244 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0115 1.1105 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3678 0.9367 -0.5358 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9637 -0.4406 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2785 0.5373 0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4693 -1.3382 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 2.4142 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -1.6195 -0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2366 2.0716 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -0.6539 -0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2958 2.1008 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.0010 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.9150 -0.6573 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6225 -0.0681 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2652 0.5751 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -0.7933 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -1.9422 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 3.1558 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -1.5606 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 0.4728 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 -2.0346 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 -0.8264 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 1.0398 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 0.9538 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -0.3789 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -1.3913 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -2.1692 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 3.2223 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 2.7494 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 -2.5081 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 2.3871 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 2.6200 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 3.0369 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 2.2113 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 0.8968 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.0729 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.8594 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 1.8843 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 0.1143 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -0.0385 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -0.6962 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 -1.7722 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -2.8720 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -0.6252 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -2.7596 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 3.3136 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 3.0732 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 4.0543 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -1.8000 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -2.1222 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 1.3359 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -2.9910 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 0.4310 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -3.0160 0.2394 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 > DBMET02930 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GXALFBTWPDTDIR-CJXIPBSFSA-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-CJXIPBSFSA-N > C22H32O5 > 376.493 > 376.22497413 > 5 > 59 > -1.1210499586237607e-06 > 41.69350707936063 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1S)-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 $$$$