5464097 -OEChem-07041813583D 59 61 0 1 0 0 0 0 0999 V2000 0.9036 0.8483 -1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -2.7269 1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -0.5693 2.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -2.4248 1.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -3.4882 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.0478 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -1.3049 -1.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 0.7739 0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4585 1.0927 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6353 -0.7311 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -1.1820 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6840 1.6661 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 2.4958 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 3.1290 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 3.5029 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -0.1200 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.4238 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -1.4921 -1.4795 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4239 -2.1719 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 -1.0891 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6174 -0.3915 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -2.4556 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -0.0850 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 0.6689 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 2.0637 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -0.0290 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 2.7607 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0719 0.6681 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 2.0629 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 0.9611 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 1.0606 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 -0.9604 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 -1.1897 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -2.0822 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 1.4226 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 1.5206 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 2.7747 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.5499 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 3.7935 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 3.3045 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 4.4999 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 3.5688 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -2.1379 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -2.0950 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -3.1780 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -2.2654 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -1.6041 -3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -2.9057 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -0.4635 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 -1.0087 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.5494 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -1.0177 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 0.4895 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -3.3136 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 2.6184 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -1.1156 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 3.8468 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9972 0.1249 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0015 2.6056 -0.0974 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 48 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 54 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 44 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 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 17 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 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 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 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB14209 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHYHTSYNOHNUSH-HXFGRODQSA-N/SDF?record_type=3d > [H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1[C@@]([H])(C[C@@]2([H])CCCC[C@]12[H])C(O)=O > InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1 > AHYHTSYNOHNUSH-HXFGRODQSA-N > C22H30N2O5 > 402.484 > 402.21547208 > 6 > 59 > 42.905283585745835 > 1 > 3 > 0 > 1 > (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid > 0.77 > 0.1896937804330505 > -3.68 > 1 > 3 > -1 > 3.8759663896411847 > 3.1266220171021994 > 8.037072990492819 > 106.94000000000001 > 106.27009999999997 > 8 > 1 > 8.34e-02 g/l > (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydroindole-2-carboxylic acid > 0 $$$$