448836 -OEChem-11261916383D 59 60 0 1 0 0 0 0 0999 V2000 -1.1595 -0.5909 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 1.3070 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 3.1745 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -2.0906 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -4.4630 2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -3.2423 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 1.5602 -0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -1.1599 0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -3.7869 -1.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 1.1593 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1644 1.0437 0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5896 1.0253 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.0916 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 0.4771 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -0.2764 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 2.0774 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.9680 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -2.5668 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0416 0.3871 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -3.4096 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 1.1658 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 2.9756 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -0.7768 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 1.4679 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -2.7559 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 1.1524 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 2.9620 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 2.0504 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -0.8600 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 1.3846 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -3.6715 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 0.2206 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 1.2240 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.0233 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 1.2497 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 2.0408 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.4179 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 3.1262 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 1.8497 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 1.1002 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -0.5187 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -0.8037 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -2.8634 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -4.3894 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -2.9218 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 0.4619 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 3.6886 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -1.6245 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 2.3807 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 0.4422 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 3.6606 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 1.9109 3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 2.0396 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0489 -1.7659 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 2.2262 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 0.1560 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 -4.0266 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -4.3431 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -4.6383 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 17 2 0 0 0 0 4 25 2 0 0 0 0 5 31 1 0 0 0 0 5 59 1 0 0 0 0 6 31 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 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 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 31 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 30 2 0 0 0 0 24 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > DB02307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOJUHLDAXGNCIP-FHWLQOOXSA-N/SDF?record_type=3d > [H]N([H])C(=O)[C@H](CC(O)=O)N([H])C(=O)[C@H](CC1=CC=CC=C1)N([H])[C@@H](CCC1=CC=CC=C1)C(O)=O > InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1 > FOJUHLDAXGNCIP-FHWLQOOXSA-N > C23H27N3O6 > 441.477 > 441.189985611 > 7 > 59 > 45.22196306072256 > 1 > 5 > 0 > 0 > (2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid > 0.13 > -1.111373496727941 > -4.50 > 0 > 2 > -1 > 3.950287257876267 > 3.0992776348305364 > 7.814427524396115 > 158.82000000000002 > 114.84440000000005 > 13 > 1 > 1.39e-02 g/l > (2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid > 0 $$$$