1712095 -OEChem-10051720513D 60 62 0 0 0 0 0 0 0999 V2000 5.9743 -0.1285 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 1.8521 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 1.2149 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -0.6401 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -1.6987 1.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -2.7551 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -1.5215 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -0.5407 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -2.4132 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -0.7467 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3778 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.5953 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -0.2505 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 0.7366 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -0.0810 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.2250 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.5703 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.1572 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 0.4338 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -1.1424 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 3.1069 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.4983 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -1.2939 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 -0.5364 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 4.0715 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 2.5074 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 -1.0528 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 3.4560 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1248 -0.4850 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.1785 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -3.5084 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.7858 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -3.3270 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -1.8586 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.1474 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.3873 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 0.6353 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 1.2661 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.7882 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -1.9369 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -1.5742 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 3.0004 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 3.4954 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -2.0519 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 0.2714 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 -0.0965 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -1.2908 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 5.0505 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 4.1950 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 3.6867 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 2.4408 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 2.9216 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 -0.6811 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7660 -2.1472 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 3.5222 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 3.0936 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 4.4573 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 -0.8235 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 0.6090 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6275 -0.7908 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > DB06751 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMFNSKIUKYOYRG-MOSHPQCFSA-N/SDF?record_type=3d > CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 > InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13- > OMFNSKIUKYOYRG-MOSHPQCFSA-N > C24H31NO4 > 397.5072 > 397.225308485 > 5 > 60 > 0.5603075117368934 > 46.99170843149407 > 1 > 1 > 0 > 1 > (1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline > 5.35 > 4.191374697333334 > -5.30 > 1 > 1 > 3 > 1 > 7.105277398687328 > 48.95 > 117.99400000000003 > 9 > 1 > 2.00e-03 g/l > biotin > 0 $$$$