46937143 -OEChem-10051721183D 42 43 0 1 0 0 0 0 0999 V2000 -0.4599 1.5721 -0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 1.6400 -2.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -0.2611 0.6424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -0.5141 0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -3.3928 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.6906 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -0.0090 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 1.4872 -1.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2484 -1.8933 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -2.2759 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -2.3587 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 2.1925 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.5897 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 1.5952 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -0.6426 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 0.6079 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 2.6441 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -1.1962 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.6444 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 2.6687 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -2.4074 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -0.3963 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.4684 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.1462 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 1.9816 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 -1.4118 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -2.9581 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -2.3780 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 -1.6850 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -3.2889 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -2.4334 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -1.8417 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -3.3896 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -1.4737 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 3.2392 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 2.1611 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.3313 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.4171 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 1.2458 -2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 3.4840 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.6681 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 3.4987 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 18 2 0 0 0 0 5 21 3 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 34 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > DB08347 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQEFAUFOQSCRMZ-LBPRGKRZSA-N/SDF?record_type=3d > CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CC(=N2)C#N > InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1 > CQEFAUFOQSCRMZ-LBPRGKRZSA-N > C16H21N3O2 > 287.3568 > 287.163376931 > 5 > 42 > 0.9980453862824644 > 32.11225748045953 > 1 > 2 > 0 > 1 > 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile > 1.51 > 1.9723926825351665 > -3.27 > 0 > 1 > 2 > 1 > 14.20327916365146 > 10.988522518234046 > 9.73310369862963 > 77.64 > 83.33420000000001 > 6 > 1 > 1.56e-01 g/l > tetrahydrofolic acid > 0 $$$$