3308 -OEChem-10051719223D 42 44 0 1 0 0 0 0 0999 V2000 -2.4010 1.1785 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -2.1084 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 0.0319 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -0.8171 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.0799 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3129 0.1487 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 1.3762 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 2.6270 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -1.0562 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -0.5850 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 1.1531 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 2.3420 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -0.2316 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.8192 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.5458 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 1.9886 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -0.8067 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -2.2953 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.0303 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4128 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -2.9440 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 3.4254 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 2.9564 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -1.1796 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.0499 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -1.5198 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 0.1187 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 2.2118 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 3.1895 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.8113 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 0.4329 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.4772 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -1.2396 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 3.0682 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 -2.5162 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -2.7599 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -0.3822 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 2.0532 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -2.7794 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -4.0236 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -2.5357 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 -2.2910 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > DB00749 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NNYBQONXHNTVIJ-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1 > InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) > NNYBQONXHNTVIJ-UHFFFAOYSA-N > C17H21NO3 > 287.3535 > 287.152143543 > 3 > 42 > -0.9946957572925855 > 31.936180104050187 > 1 > 2 > 0 > 1 > 2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid > 3.39 > 3.4435264076666674 > -3.87 > 0 > -1 > 3 > -1 > 16.178245118005723 > 4.726933177249798 > -4.2128790010390675 > 62.32 > 81.15730000000002 > 4 > 1 > 3.92e-02 g/l > tetrahydrofolic acid > 0 $$$$