156613688 -OEChem-04122219033D 62 64 0 1 0 0 0 0 0999 V2000 2.7559 -0.7140 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 2.0478 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -3.2539 1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -2.4064 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5915 0.0271 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 2.2350 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 0.1983 0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 1.6159 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 1.1006 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3202 0.4388 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 0.3517 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1101 -0.3068 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -0.3661 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 0.5979 -0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3185 -0.7608 -0.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8740 -1.2189 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 2.2618 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 3.2879 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -2.0227 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -0.8403 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 3.4717 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 2.1924 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -2.4494 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -1.2552 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -2.0477 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 2.3645 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -3.9027 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.0586 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 -2.9076 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 1.2024 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 1.1923 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 2.1179 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.5071 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 0.0580 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -0.1009 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 1.4054 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0514 0.2021 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -1.3233 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9764 -1.4116 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 0.1085 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 0.4652 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -1.5222 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 1.8642 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 4.2378 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 2.9919 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -1.5655 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -2.3245 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2789 -0.2126 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 3.8328 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 4.2538 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 1.8615 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 1.3875 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -0.9458 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 3.1294 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 2.7377 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -4.3257 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -4.7282 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 0.6949 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 0.3070 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -3.3907 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 -2.0628 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4971 0.1148 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 46 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 62 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 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 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DBMET03450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FYFNLJZHBAYLHM-VGOFRKELSA-N/SDF?record_type=3d > O[C@@H]([C@@H](CN1CCCC1)NC(=O)CCCCCC(O)=O)C1=CC=C2OCCOC2=C1 > InChI=1S/C22H32N2O6/c25-20(6-2-1-3-7-21(26)27)23-17(15-24-10-4-5-11-24)22(28)16-8-9-18-19(14-16)30-13-12-29-18/h8-9,14,17,22,28H,1-7,10-13,15H2,(H,23,25)(H,26,27)/t17-,22-/m1/s1 > FYFNLJZHBAYLHM-VGOFRKELSA-N > C22H32N2O6 > 420.506 > 420.226036758 > 7 > 62 > 1.045788095480179 > 45.673053604538424 > 1 > 3 > 0 > 0 > 6-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}hexanoic acid > -1.277951806345339 > 1 > 0 > 3 > 0 > 13.40518803751326 > 3.998714443362734 > 8.167414491783964 > 108.33000000000001 > 110.82169999999998 > 11 > 1 > 6-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}hexanoic acid > 0 $$$$