49866494 -OEChem-11061916393D 89 94 0 1 0 0 0 0 0999 V2000 -4.7434 0.4585 1.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.0471 -1.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -1.1337 2.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 1.9445 3.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -1.0361 0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -1.0224 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 -0.0867 1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 1.3479 2.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -1.6001 0.7289 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -0.3147 4.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 0.8517 0.6408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1409 1.5223 0.7916 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5110 1.4063 -0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9132 1.5435 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 1.1362 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7296 1.5280 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3304 0.5827 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 0.5473 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 2.9790 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 1.4354 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 0.5733 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -0.8876 0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9875 -1.8644 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4178 -0.1618 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 3.1304 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 -0.1059 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -3.3472 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 -0.8602 -3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 -0.8327 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3895 0.8220 3.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8121 3.0407 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 3.3606 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -3.7841 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 3.1814 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 3.5012 -3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 -1.2029 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 3.4117 -2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -3.6857 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -4.2868 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -0.6233 -0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0555 -4.0900 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 -4.6911 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 0.8776 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 -1.0971 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -4.5927 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 1.0775 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -0.2343 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 2.3908 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 2.6154 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 1.0954 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 2.4985 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 2.0159 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 0.6249 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 0.8773 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 3.3714 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 3.6259 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 2.4175 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 0.9729 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -1.1059 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -1.6988 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -0.2616 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3259 -0.0775 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 -3.5670 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -3.9778 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.4366 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1448 -1.3799 -3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 1.1111 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -0.9318 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.7199 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 2.8735 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 3.4570 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 3.1179 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 3.6860 -3.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.6196 4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -1.0980 3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 1.5917 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 3.5236 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -3.3039 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -4.3658 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -1.0164 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -4.0135 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -5.0814 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 1.2210 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 1.4257 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7528 -1.1722 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -2.0518 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -4.9064 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 1.1491 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0286 1.9710 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 68 1 0 0 0 0 4 30 1 0 0 0 0 4 76 1 0 0 0 0 5 36 1 0 0 0 0 5 40 1 0 0 0 0 6 36 2 0 0 0 0 7 44 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 52 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 9 69 1 0 0 0 0 10 30 1 0 0 0 0 10 74 1 0 0 0 0 10 75 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 47 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 20 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 62 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 35 2 0 0 0 0 32 71 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 73 1 0 0 0 0 37 77 1 0 0 0 0 38 41 1 0 0 0 0 38 78 1 0 0 0 0 39 42 2 0 0 0 0 39 79 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 40 80 1 0 0 0 0 41 45 2 0 0 0 0 41 81 1 0 0 0 0 42 45 1 0 0 0 0 42 82 1 0 0 0 0 43 46 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > DB01824 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYWKHOXUUACYRY-RJAVELRTSA-N/SDF?record_type=3d > [H]N([H])[C@@]([H])(O)O[C@]1([H])CC2=CC=CC=C2[C@]1([H])[C@]1([H])CN([H])[C@@](CC2=CC=CC=C2)(CC([H])(O)C([H])(CC2=CC=CC=C2)N([H])C(=O)O[C@@]2([H])CCOC2)C1=O > InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1 > BYWKHOXUUACYRY-RJAVELRTSA-N > C36H43N3O7 > 629.7425 > 629.310100745 > 8 > 89 > 67.90010363144118 > 0 > 5 > 0 > 0 > (3S)-oxolan-3-yl N-{4-[(2S,4R)-4-[(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate > 1.63 > 3.9172196859999993 > -4.92 > 1 > 6 > 2 > 13.922895523179603 > 11.40342202098815 > 7.7812240008842215 > 152.37000000000003 > 171.92279999999997 > 13 > 0 > 7.53e-03 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$