6914648 -OEChem-10051721253D 65 65 0 1 0 0 0 0 0999 V2000 -4.9834 -2.6017 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 1.7289 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -0.6170 -1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 0.6503 2.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.9264 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -1.1765 0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -1.9441 -0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.1577 -0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -0.9581 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -1.9352 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -0.2574 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2558 -0.2718 0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9196 -1.6875 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1829 -2.3611 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8505 -2.6460 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -1.1812 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 0.7579 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -1.2823 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.7263 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -2.2652 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 3.6578 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 2.6474 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 1.0494 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 1.4111 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -3.7050 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.9942 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 2.3559 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 3.0499 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 4.8651 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 2.7644 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -1.5114 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -0.2110 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -2.7062 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 0.3178 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -0.3604 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -1.6456 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -2.4498 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -1.7537 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -3.2059 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -3.3550 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -1.9300 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -1.8387 -3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -0.3218 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 -0.8246 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 4.0539 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -1.4300 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 0.5545 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 1.1940 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -3.6575 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -4.0162 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -4.4821 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 2.2057 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 2.8546 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2636 -0.5467 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 1.0110 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 3.7957 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 2.2122 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 2.6823 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 5.3230 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 5.6286 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 4.5812 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -3.4242 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 3.2692 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 2.3498 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 3.4925 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 62 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 37 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > DB08670 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WIWZNHHLFMPGGO-PIKADFDJSA-N/SDF?record_type=3d > [H][C@@](C)(NC(=O)[C@@]([H])(O)[C@]([H])(N)C1=CC=C(C=C1)C(C)C)C(=O)N[C@]([H])(CC(C)C)C(=O)OC > InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1 > WIWZNHHLFMPGGO-PIKADFDJSA-N > C22H35N3O5 > 421.5304 > 421.257671245 > 5 > 65 > 0.8894956068187478 > 46.23660980313426 > 1 > 4 > 0 > 1 > methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-[4-(propan-2-yl)phenyl]propanamido]propanamido]-4-methylpentanoate > 1.61 > 1.7305942743333331 > -4.14 > 0 > 1 > 1 > 1 > 12.672958770553654 > 11.978872178255108 > 7.905830093102298 > 130.75 > 113.55209999999997 > 11 > 1 > 3.08e-02 g/l > tetrahydrofolic acid > 0 $$$$