446636 -OEChem-11061916353D 99104 0 1 0 0 0 0 0999 V2000 0.6981 4.1965 -1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -0.5577 -2.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -0.3955 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 1.7987 -1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0620 1.1384 1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9062 -1.1162 1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 1.8580 -0.8178 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.7983 1.1245 -1.3594 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0912 0.1178 -0.8591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -0.3799 1.9866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.0105 0.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0453 2.6832 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 0.2240 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 2.7298 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 2.2682 0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0987 3.0780 -1.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3453 3.4815 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 1.9242 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.6636 1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3739 -0.8860 -1.8440 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8694 0.0131 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -0.8869 -3.0322 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6424 1.3909 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 0.3707 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 -2.2959 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -2.3256 -3.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -3.1125 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 1.4283 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 3.7296 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 -1.3499 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 -0.0623 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -2.8298 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -4.4709 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.7036 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.0227 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -2.6789 2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -0.8406 3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 -1.5460 4.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -4.1964 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 0.8449 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -5.0109 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -1.3778 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -0.4266 3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 -0.1076 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 0.4018 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4392 -1.8011 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9284 -0.8856 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 -0.8323 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9861 0.1704 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 1.6352 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 3.5714 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 2.1283 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -0.5182 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -0.3428 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 3.4673 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 3.2820 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 1.6690 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 2.2691 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 4.0859 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 4.1388 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 1.2862 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 2.6301 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 3.1463 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -0.7564 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.1496 -3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 -0.4837 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 1.0032 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -2.6061 -4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 -2.4765 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -0.1131 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 3.4458 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 3.9441 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 4.6752 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 0.0186 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 4.9371 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -2.2091 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -5.1042 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -0.5777 -3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 1.0079 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 1.5529 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -2.6250 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -3.0139 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.4636 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -0.7762 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -1.5088 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.1575 3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.2774 4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -1.9004 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.6043 4.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -4.6356 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0938 1.8680 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -6.0730 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 -2.0813 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -0.9921 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 -0.4260 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8216 -2.8144 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -1.7135 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7759 0.0404 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0053 0.5575 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 75 1 0 0 0 0 2 22 1 0 0 0 0 2 78 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 45 1 0 0 0 0 5 49 1 0 0 0 0 6 47 1 0 0 0 0 6 49 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 70 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 10 74 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 50 1 0 0 0 0 12 16 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 63 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 64 1 0 0 0 0 22 26 1 0 0 0 0 22 65 1 0 0 0 0 24 31 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 33 2 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 30 38 1 0 0 0 0 31 40 2 0 0 0 0 31 42 1 0 0 0 0 32 39 1 0 0 0 0 32 76 1 0 0 0 0 33 41 1 0 0 0 0 33 77 1 0 0 0 0 34 43 1 0 0 0 0 34 79 1 0 0 0 0 35 44 2 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 41 2 0 0 0 0 39 90 1 0 0 0 0 40 45 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 42 46 2 0 0 0 0 42 93 1 0 0 0 0 43 48 2 0 0 0 0 43 94 1 0 0 0 0 44 48 1 0 0 0 0 44 95 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 96 1 0 0 0 0 48 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > DB01721 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJIRDPUZGGHJMX-XPYHLXFLSA-N/SDF?record_type=3d > [H]N([C@@H]1[C@H](O)CC2=CC=CC=C12)C(=O)[C@H](C[C@H](O)CN1CCN(CC2=CC3=C(OCO3)C=C2)C[C@H]1C(=O)N([H])C(C)(C)C)[C@H](C)C1=CC=CC=C1 > InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31-,32+,33-,36+/m1/s1 > MJIRDPUZGGHJMX-XPYHLXFLSA-N > C39H50N4O6 > 670.851 > 670.373035346 > 8 > 99 > 74.64246536166412 > 0 > 4 > 0 > 0 > (2S)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-N-tert-butyl-1-[(2S,4R)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide > 4.37 > 3.937855849 > -4.46 > 1 > 6 > 1 > 14.176847708224763 > 13.027499316036387 > 6.899944980746421 > 123.6 > 188.36649999999992 > 12 > 0 > 2.33e-02 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 $$$$