14539800 -OEChem-10051722353D 60 61 0 1 0 0 0 0 0999 V2000 0.6712 -0.4535 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.2560 -0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 0.5228 1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -2.4390 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 -2.8114 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 0.1678 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 1.4826 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.5964 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -0.5280 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -0.1673 1.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2659 0.0003 -1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 1.5241 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3420 0.8590 1.0974 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8234 1.9997 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 1.9082 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 2.9079 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.8189 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 0.7503 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.2679 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 3.2291 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 0.5653 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 0.2267 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.5980 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7103 -2.0914 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1998 -1.0042 -0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4394 -2.5138 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9645 -2.9342 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -0.2109 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -3.3314 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 2.3401 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -0.0643 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 2.2738 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 2.8694 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.8086 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 1.8473 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 3.4978 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 3.0619 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 1.1089 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 0.0673 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -0.8082 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 0.7833 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 4.0539 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1981 3.5046 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 -0.3456 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.9661 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -2.3467 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -0.7801 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 -2.8202 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -0.4395 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 -0.6130 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -2.8338 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 -3.9958 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -2.6750 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -4.4012 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -3.1254 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -3.1335 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -2.3297 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -2.6371 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1411 0.5060 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 -0.3362 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 24 1 0 0 0 0 4 57 1 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 28 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 28 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > DB11801 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GIBQQARAXHVEGD-BSOLPCOYSA-N/SDF?record_type=3d > C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(N)=O > InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1 > GIBQQARAXHVEGD-BSOLPCOYSA-N > C18H31N5O6 > 413.475 > 413.227433738 > 7 > 60 > 41.08586096358235 > 1 > 5 > 0 > 0 > (2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamide > -1.69 > -3.7105496490000007 > -1.04 > 0 > 2 > 1 > 14.309776198296849 > 11.916108393616938 > 7.614003672477483 > 179.29000000000002 > 101.5149 > 7 > 1 > 3.74e+01 g/l > (2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamide > 0 $$$$