5464096 -OEChem-07041813563D 56 58 0 1 0 0 0 0 0999 V2000 1.0052 -0.6762 2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 1.5506 -2.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 0.1506 -1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 2.0216 -1.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 3.4738 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -0.1878 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 1.5098 1.4881 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 -1.3813 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4150 -1.4843 0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9305 0.1040 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -2.2785 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -2.6356 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.7077 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6635 -3.3822 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.1277 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 0.7514 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 1.5490 1.3591 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7474 2.4041 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.0988 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3578 0.5666 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.3258 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 0.0772 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -0.5165 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 -1.8822 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 0.3002 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 -2.4312 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -0.2488 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9844 -1.6145 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -1.7637 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -1.6707 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 0.5417 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 0.2815 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -1.7481 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -2.6686 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -3.2914 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.2645 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.7222 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -4.0865 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -3.9437 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 1.9974 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 2.4100 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 3.4450 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 2.3979 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 2.0407 3.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 1.5906 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 0.3077 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 -0.2611 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 1.3470 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 0.9038 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -0.6680 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 2.8216 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -2.5282 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 1.3659 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 -3.4944 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7427 0.3870 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9597 -2.0418 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 51 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 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 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB14208 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KEDYTOTWMPBSLG-HILJTLORSA-N/SDF?record_type=3d > [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O > InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1 > KEDYTOTWMPBSLG-HILJTLORSA-N > C21H28N2O5 > 388.4574 > 388.199822016 > 6 > 56 > 40.37278201267569 > 1 > 3 > 0 > 1 > (2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid > 0.54 > -0.18361666376072328 > -3.26 > 1 > 3 > -1 > 3.8464509897557897 > 3.13119123602434 > 8.05421780911174 > 106.94000000000001 > 101.66909999999997 > 8 > 1 > 2.14e-01 g/l > (2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid > 0 $$$$