107807 -OEChem-01081909023D 58 59 0 1 0 0 0 0 0999 V2000 -0.5693 2.3700 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -2.9888 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -1.3715 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 -1.1670 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.7501 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.3249 0.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 1.2320 1.6089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.1630 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8520 0.8780 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1423 -1.4836 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -1.1259 0.8499 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2003 -0.0946 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 1.0957 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 0.1061 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 1.2888 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 1.1523 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.8088 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.4809 1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2005 0.4807 3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.8700 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1432 2.0006 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -0.4228 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 1.7291 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 2.9148 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -2.4264 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -3.1213 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -0.0301 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 1.8396 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -2.2692 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -1.8517 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -1.3636 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 -0.9965 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 0.7493 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.9662 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 0.2437 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.8032 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 0.2739 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 2.2145 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.4000 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -0.5601 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 1.0949 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -0.0065 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -0.0473 3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 1.5005 3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -3.4505 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 0.6944 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 2.1904 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 2.9238 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 1.5205 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 0.8490 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 3.8130 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 2.7026 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 3.1290 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -3.0453 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -2.2610 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -3.2770 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.5051 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -4.0897 -2.0158 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 45 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 41 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 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > DB00790 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IPVQLZZIHOAWMC-QXKUPLGCSA-N/SDF?record_type=3d > [H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O > InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1 > IPVQLZZIHOAWMC-QXKUPLGCSA-N > C19H32N2O5 > 368.4678 > 368.231122144 > 5 > 58 > 39.98696264366464 > 1 > 2 > 0 > 1 > (2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid > 0.56 > 0.6307438391420584 > -2.48 > 0 > 2 > -1 > 3.7860549560034094 > 5.480288012911531 > 95.93999999999998 > 95.69279999999998 > 9 > 1 > 1.22e+00 g/l > perindopril > 0 $$$$