5388962 -OEChem-10051719183D 55 56 0 1 0 0 0 0 0999 V2000 -1.4521 -1.8773 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -2.7213 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -1.9835 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 1.8301 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 2.3888 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.1865 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.3737 -1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -0.6733 1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3860 0.5019 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 1.2547 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 1.0858 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -0.8014 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -0.0689 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4593 -1.8399 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.0526 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2212 -0.2856 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.5230 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.1041 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 1.5565 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.2982 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -1.5422 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.5818 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 3.2158 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 -1.9147 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 0.2092 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -1.0392 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 3.3475 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.9932 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 0.2009 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 1.1408 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 2.3048 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 0.7818 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 1.8814 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 1.0810 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.0103 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.4313 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.0682 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -1.3669 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 0.1976 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.5988 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.3403 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.0025 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 1.1875 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -0.3492 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -3.4924 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -2.2321 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 1.5551 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 3.6407 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 3.7484 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -2.8869 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4778 0.8906 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 -1.3294 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 2.8736 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 2.8466 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 4.3993 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 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 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB00584 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GBXSMTUPTTWBMN-XIRDDKMYSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O > InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 > GBXSMTUPTTWBMN-XIRDDKMYSA-N > C20H28N2O5 > 376.4467 > 376.199822016 > 5 > 55 > -0.984352485292936 > 40.407264241989516 > 1 > 2 > 0 > 1 > (2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid > 0.19 > 0.5877766028820196 > -3.25 > 0 > -1 > 2 > -1 > 3.671330392672694 > 5.201340771859487 > 95.94000000000001 > 99.57460000000003 > 10 > 1 > 2.13e-01 g/l > tetrahydrofolic acid > 0 $$$$