62787 -OEChem-10051719363D 31 31 0 1 0 0 0 0 0999 V2000 -1.2347 -2.2208 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 1.1195 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 2.1634 -0.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.5493 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 1.6376 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2785 -0.0302 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.3849 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 1.1131 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 0.8180 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 0.2985 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.9042 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -1.0624 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -3.5971 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 2.5003 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 0.9694 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -0.2354 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 2.4732 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.7891 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 0.2627 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.8933 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.8640 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 2.5687 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 2.9222 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 -2.9492 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.4716 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -3.7394 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -4.0553 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -4.1133 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 2.6488 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 3.0047 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 2.9632 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > DB01465 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LATVFYDIBMDBSY-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC(CC(C)N)=C(OC)C=C1 > InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3 > LATVFYDIBMDBSY-UHFFFAOYSA-N > C11H17NO2 > 195.2582 > 195.125928793 > 3 > 31 > 0.998775272509979 > 22.00063508458486 > 1 > 1 > 0 > 1 > 1-(2,5-dimethoxyphenyl)propan-2-amine > 1.52 > 1.4889079503333333 > -2.19 > 0 > 1 > 1 > 1 > 9.911428314497295 > 44.480000000000004 > 56.631600000000006 > 4 > 1 > 1.25e+00 g/l > biotin > 0 $$$$