3037233 -OEChem-10051722443D 64 67 0 1 0 0 0 0 0999 V2000 0.1630 -3.1703 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 0.8725 -2.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 2.0945 -1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 4.9319 -0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 3.6010 -1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -0.5324 -1.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 -0.0540 -0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -1.4281 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5474 -2.9170 -0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7829 -1.3424 -2.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2336 -2.7813 -2.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2609 -3.8041 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 -3.7344 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -0.5362 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -0.3645 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -0.4045 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 0.6159 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -1.3210 2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 0.6909 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 1.5469 -2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 1.6087 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 0.7195 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -1.2173 3.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.1971 3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 0.9839 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 2.8500 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 3.8052 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 0.0767 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 0.5724 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -0.3934 2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 0.0843 3.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 -0.8563 4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -1.2134 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -3.1961 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -1.1092 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -2.8993 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -3.4656 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -4.8380 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 -4.7281 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -3.3856 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 0.4598 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 -0.9366 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -2.1078 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 2.5738 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.9300 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 1.1454 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 1.5109 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -1.9272 4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -0.1152 3.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 3.3811 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 2.5708 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -0.9490 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 0.7701 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 -0.9077 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 0.6820 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.5638 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -0.4894 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -1.3911 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 1.0882 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 0.1542 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 5.5475 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -1.8640 4.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 -0.4967 5.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.9209 4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 61 1 0 0 0 0 5 27 2 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 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 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > DB12321 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBPRUNPUJIUXSE-DXKRWKNPSA-N/SDF?record_type=3d > CCCCCNC(=O)C1=COC(=N1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1CC1=CC=CC=C1CCC(O)=O > InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1 > BBPRUNPUJIUXSE-DXKRWKNPSA-N > C25H32N2O5 > 440.54 > 440.231122138 > 5 > 64 > 48.94651773472234 > 1 > 2 > 0 > 1 > 3-(2-{[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl}phenyl)propanoic acid > 4.00 > 3.9501749109999995 > -4.48 > 1 > 4 > -1 > 12.413186729455475 > 4.652593830064011 > -2.186564660997283 > 101.66000000000001 > 119.23910000000001 > 11 > 1 > 1.46e-02 g/l > 3-(2-{[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl}phenyl)propanoic acid > 0 $$$$