447280 -OEChem-10051720283D 66 68 0 1 0 0 0 0 0999 V2000 -0.8092 0.7303 -0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 1.2451 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 3.0528 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 1.0387 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -3.6290 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 1.2005 1.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 2.5376 -0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -1.2744 -0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 0.7946 -0.9686 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9081 -3.1178 -1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 2.7413 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8641 3.8830 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -0.0664 1.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2850 3.7421 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 3.2740 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 -0.1142 2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 2.0411 2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.4643 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 1.3581 3.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 1.8566 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -0.0176 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 1.8900 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2480 0.6145 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6203 -0.6991 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -1.5028 -1.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2252 -1.9592 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 -1.4413 -2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -2.8594 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -2.5657 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -2.5172 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -3.7303 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -3.6817 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -4.2882 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 3.0005 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 4.8445 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 3.8470 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 -0.8928 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 2.9797 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 4.6738 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 2.6384 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 4.1258 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 -0.6873 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.5536 3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 2.0451 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 3.0653 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 1.5372 4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 1.7215 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 1.9535 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 0.5316 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -2.0800 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.7119 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.7354 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 -0.7327 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 3.8284 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 0.0457 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 1.6596 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4949 -1.5460 -3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -2.2399 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -0.4866 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.1459 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -2.0524 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 -4.2034 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -4.1160 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2842 -2.4571 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 -3.9862 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -5.1950 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 21 2 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 66 1 0 0 0 0 M END > DB04092 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YVUUZAPYLPWFHE-HXFGRODQSA-N/SDF?record_type=3d > C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(N)=O > InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1 > YVUUZAPYLPWFHE-HXFGRODQSA-N > C23H33N5O5 > 459.5386 > 459.248169191 > 6 > 66 > 0.9570557161206483 > 47.90938233751826 > 1 > 4 > 0 > 0 > (2S)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}propanamide > -0.41 > -1.4238883393333324 > -2.38 > 1 > 1 > 3 > 1 > 12.759759144752298 > 12.109402472777399 > 8.348132401341932 > 159.06 > 120.17139999999999 > 8 > 1 > 1.92e+00 g/l > tetrahydrofolic acid > 0 $$$$