5484727 -OEChem-10051719173D 65 67 0 1 0 0 0 0 0999 V2000 1.8404 2.5564 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.9272 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -1.5101 1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 2.4494 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 3.0794 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 0.4925 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 1.9644 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -0.7018 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0063 0.6978 -0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8072 -1.2534 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.7650 -1.0364 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1150 -0.6170 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 1.2547 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 0.0093 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 1.3282 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 1.5117 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -1.7417 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 1.2860 -0.8603 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3743 1.8412 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 1.7958 -0.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3989 0.3125 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 2.5186 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -0.4460 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 -1.8803 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2876 3.0979 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -2.8712 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -2.1851 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -4.1979 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -3.5118 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 2.9308 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 -4.5181 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -1.3172 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 1.3703 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.7980 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -2.3392 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -0.6133 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 -1.6138 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -0.0075 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 2.2571 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 0.6212 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -0.7038 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 0.1761 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 1.6365 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 2.1100 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 0.2180 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 2.9608 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.9380 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 1.4973 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.5297 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -3.5953 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 2.2886 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -0.2260 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 0.2574 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -0.4270 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 0.0618 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -2.6289 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 -1.4079 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 4.1633 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 2.6449 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 -4.9812 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7289 -3.7612 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4155 3.4151 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 3.3627 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8326 1.8694 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -5.5512 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 2 50 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB00519 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXFJYXUZANRPDJ-WTNASJBWSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O > InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1 > VXFJYXUZANRPDJ-WTNASJBWSA-N > C24H34N2O5 > 430.5372 > 430.246772208 > 5 > 65 > -0.9842064862866834 > 46.95864418081365 > 1 > 2 > 0 > 1 > (2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid > 1.31 > 1.9473587942916135 > -4.32 > 1 > -1 > 3 > -1 > 3.799917848495624 > 5.205648967421801 > 95.93999999999998 > 115.78779999999999 > 10 > 1 > 2.07e-02 g/l > tetrahydrofolic acid > 0 $$$$