285033 -OEChem-10051720433D 78 82 0 1 0 0 0 0 0999 V2000 0.6180 1.4488 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.5484 0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -3.9200 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -3.9737 -1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 1.9649 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 2.4842 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 2.8895 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.5054 2.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 3.6729 -1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -0.7060 -0.4606 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8889 0.0997 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3656 -0.1330 0.9388 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7601 -0.3808 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 1.2759 1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9206 -0.7457 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -0.5658 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 1.5962 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.1355 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 -0.3999 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 2.2042 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.1825 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -1.1648 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.0550 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -2.1147 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -2.9691 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -2.9994 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 1.7978 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 1.9503 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7654 4.2707 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 0.6035 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -4.5550 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 2.9997 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -0.0821 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -1.3959 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -2.1933 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 3.2417 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 -1.4076 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -3.5135 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 3.0504 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 -0.5419 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 0.3138 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 -1.3519 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.4566 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -1.6999 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 0.0606 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 0.3218 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 -1.4279 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 2.0679 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.4857 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 -1.2407 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -0.2453 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 0.8361 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -2.0519 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -2.1537 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 5.3332 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 4.0277 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 4.1529 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -0.0775 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 0.7390 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -5.6154 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -4.4783 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.9712 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 2.7322 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.5832 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -0.2867 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 1.8025 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -2.0208 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -1.1803 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 -0.5371 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2147 -1.0689 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 -2.0221 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3669 -4.0981 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -3.3446 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -4.1418 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -3.0255 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 2.7366 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 2.4184 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 4.1008 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 28 1 0 0 0 0 6 66 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 35 1 0 0 0 0 8 75 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > DB04865 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYFHYPWGAURHIV-JFIAXGOJSA-N/SDF?record_type=3d > [H][C@@]1(OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@]23CCCN2CCC2=CC4=C(OCO4)C=C2[C@]13[H] > InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 > HYFHYPWGAURHIV-JFIAXGOJSA-N > C29H39NO9 > 545.6213 > 545.262481851 > 8 > 78 > 0.9961851653193678 > 57.623507121260175 > 0 > 2 > 0 > 0 > (2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate > 2.09 > 1.8846706793333348 > -3.70 > 1 > 1 > 5 > 1 > 18.53070408521904 > 12.090441034596882 > 9.417794628939516 > 123.99000000000002 > 142.0749 > 11 > 0 > 1.08e-01 g/l > tetrahydrofolic acid > 0 $$$$