10220503 -OEChem-01262012113D 37 39 0 1 0 0 0 0 0999 V2000 -4.5164 -0.5780 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -0.2432 1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 1.0086 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.1521 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9495 1.5478 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2258 2.4336 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 0.0144 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 1.9835 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 0.1635 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -1.2406 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 1.3733 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -0.9007 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 0.7121 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -2.3134 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -2.1461 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -0.0334 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -0.9046 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -2.0288 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.2610 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 1.0655 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 2.5134 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 3.3602 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.1813 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 2.9078 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.4027 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 1.0828 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 1.9335 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 2.0284 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 0.5444 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 1.3272 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -3.2807 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -2.9706 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -1.3247 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -0.2720 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -2.6869 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 -2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 -1.6338 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > DB09071 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTOIAAWZLUQTIO-GXFFZTMASA-N/SDF?record_type=3d > CCC(=O)NC[C@@H]1C[C@H]1C1=CC=CC2=C1CCO2 > InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 > PTOIAAWZLUQTIO-GXFFZTMASA-N > C15H19NO2 > 245.322 > 245.141578856 > 2 > 37 > 0.05966247600853131 > 27.515584969904353 > 1 > 1 > 0 > 1 > N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide > 2.53 > 1.9775411676666674 > -3.81 > 0 > 0 > 3 > 0 > 15.739439078225127 > -1.1975952704927078 > 38.33 > 70.3479 > 4 > 1 > 3.81e-02 g/l > tasimelteon > 1 $$$$