9795056 -OEChem-04292216383D 35 36 0 1 0 0 0 0 0999 V2000 -3.6286 -2.6233 0.3843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -0.1661 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 2.0488 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.2574 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -0.5749 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 0.2852 1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3778 0.6813 -0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3089 -0.1213 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -2.0666 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -0.3650 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 1.2345 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 0.4470 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 -0.8321 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 1.5146 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -1.0445 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.3023 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 0.0228 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -0.7167 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2080 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 0.8882 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.7865 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.3103 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 -2.6896 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -2.3756 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 0.6858 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -0.6670 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -0.9552 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 1.2545 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 0.9042 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 2.2614 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 2.2576 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -1.6712 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 2.5235 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 2.1331 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -0.1277 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > DB11790 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RCOBKSKAZMVBHT-TVQRCGJNSA-N/SDF?record_type=3d > C[C@@H]1NC(C)(C)CO[C@@]1(O)C1=CC=CC(Cl)=C1 > InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1 > RCOBKSKAZMVBHT-TVQRCGJNSA-N > C13H18ClNO2 > 255.74 > 255.1026065 > 3 > 35 > 1.0000001006974355 > 26.672093344996426 > 1 > 2 > 0 > 1 > (2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol > 2.23 > 2.900948616333334 > -2.22 > 0 > 1 > 2 > 1 > 10.754682786847528 > 7.605965664111378 > 41.489999999999995 > 67.79860000000001 > 1 > 1 > 1.54e+00 g/l > radafaxine > 0 $$$$