159594 -OEChem-10051720493D 75 78 0 1 0 0 0 0 0999 V2000 -3.5951 -1.7358 -2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.6948 -3.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 1.6694 2.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 2.0277 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8558 2.6852 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 -5.4917 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 0.0661 -0.8000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3814 1.7535 0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -1.0879 -1.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9616 0.4083 -1.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2456 -1.2621 -1.2795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5677 1.0321 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 1.0330 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.3944 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 0.2825 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -1.9329 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 1.0143 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 1.4307 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 1.6256 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -3.4650 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.3647 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 1.5944 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 2.2064 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 2.1745 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -4.5058 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -3.4056 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 2.8325 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.0375 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -4.4762 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 4.1718 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -0.1580 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 2.3622 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 5.2991 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -0.8962 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 6.6076 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -2.0453 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -5.3980 3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -1.4041 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 0.5470 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.4507 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 2.0286 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.1333 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.4808 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -0.6054 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.5742 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 1.6386 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -3.5015 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -1.5375 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 2.6639 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -2.2785 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -5.3369 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -3.3180 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 2.9223 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 2.5595 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 1.7383 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.7088 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 4.0779 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 4.4350 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.1864 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.8603 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 3.2918 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 1.7305 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 5.4360 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 5.0303 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -0.2001 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -1.2856 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 6.9193 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 7.4000 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 6.5103 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 -2.7750 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -2.5606 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 -1.6824 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -6.2888 4.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -5.4127 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5301 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > DB06199 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MOTJMGVDPWRKOC-QPVYNBJUSA-N/SDF?record_type=3d > CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1 > InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1 > MOTJMGVDPWRKOC-QPVYNBJUSA-N > C29H38N2O6 > 510.6218 > 510.272986958 > 7 > 75 > -0.06336603355756087 > 55.333099354524514 > 0 > 1 > 0 > 0 > (2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid > 4.09 > 1.7623758770763682 > -4.20 > 1 > 0 > 4 > 0 > 3.022616102779752 > 8.168190638571003 > 88.53999999999999 > 140.1419 > 12 > 0 > 3.21e-02 g/l > biotin > 0 $$$$