449123 -OEChem-04081901393D 90 93 0 1 0 0 0 0 0999 V2000 -2.0878 -0.4195 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 0.8393 1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 4.1313 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 2.1377 -1.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -3.7707 0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -0.7581 2.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 -5.1749 -2.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -4.2476 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.9158 1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 3.4356 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -0.5736 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 2.4575 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 0.1838 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.6577 0.8178 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1194 -2.4647 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0132 -1.0607 0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 1.3606 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 0.0898 0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.9496 -1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 4.3042 -0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8773 1.7401 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3473 5.4044 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 0.9831 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 5.4296 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -0.4000 -1.4153 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2891 3.9672 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -1.8777 0.6807 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8952 0.6459 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 3.6084 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 2.3903 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 1.4679 0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7639 -2.8135 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -2.5486 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 1.3639 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 -2.0635 0.9579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9528 -0.8083 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -2.2049 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -2.8051 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 2.5974 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -3.2583 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 2.5123 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -1.3358 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -4.0282 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 -1.7558 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -4.4725 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 1.1830 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -0.8690 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -1.8987 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 4.7032 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 2.4384 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 6.3705 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 5.1598 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 1.4800 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 0.8910 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 5.8616 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 6.0152 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -1.1732 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 3.8578 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 3.4233 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -1.6894 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 2.1276 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 1.7658 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -3.0802 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 -3.7557 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 1.2272 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 0.4711 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -2.7040 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 0.0085 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.6642 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -0.2472 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -2.1778 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -3.6892 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 2.7134 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 3.4977 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -3.8865 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -2.3899 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 3.4409 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 2.4241 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 -3.0696 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -0.8978 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.3919 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -4.9197 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1480 -1.7894 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -5.4688 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 -0.0111 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3631 2.7704 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 1.7133 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 -2.4592 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 -2.5927 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 -1.4089 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 70 1 0 0 0 0 2 28 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 33 2 0 0 0 0 6 36 2 0 0 0 0 7 45 1 0 0 0 0 7 84 1 0 0 0 0 8 45 2 0 0 0 0 9 47 2 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 12 61 1 0 0 0 0 13 31 1 0 0 0 0 13 36 1 0 0 0 0 13 68 1 0 0 0 0 14 33 1 0 0 0 0 14 35 1 0 0 0 0 14 69 1 0 0 0 0 15 37 1 0 0 0 0 15 44 1 0 0 0 0 15 79 1 0 0 0 0 16 42 1 0 0 0 0 16 44 2 0 0 0 0 17 41 1 0 0 0 0 17 46 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 85 1 0 0 0 0 19 46 1 0 0 0 0 19 86 1 0 0 0 0 19 87 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 34 39 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 67 1 0 0 0 0 37 42 2 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 80 1 0 0 0 0 43 45 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 47 48 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > DB04350 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOZYKTUSOWWQGR-KNPYFFGGSA-N/SDF?record_type=3d > CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CNC=N2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O > InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1 > FOZYKTUSOWWQGR-KNPYFFGGSA-N > C29H42N10O9 > 674.7054 > 674.313622992 > 12 > 90 > 67.00927263374851 > 0 > 9 > 0 > 0 > 4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethanimidoyl)amino]propyl}-18-hydroxy-16-[(1H-imidazol-4-yl)methyl]-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid > -1.70 > -5.862153772292043 > -2.85 > 1 > 4 > 0 > 10.447076788946688 > 3.6254834245422787 > 8.674134836385932 > 279.11 > 173.09390000000005 > 10 > 0 > 9.45e-01 g/l > seocalcitol > 0 $$$$