71616 -OEChem-10051719183D 39 41 0 1 0 0 0 0 0999 V2000 -0.9996 1.2212 -1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 1.3731 -2.1001 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 2.1719 0.0905 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -0.4647 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -2.2307 -0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.1732 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -3.2364 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -3.5614 -0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -0.2105 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.0832 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1314 1.2132 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2421 -1.0819 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 0.6549 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 2.4174 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.7041 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 1.1878 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 0.6066 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 0.8303 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 1.7060 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 1.1249 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -2.4114 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 1.6745 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.3450 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.2638 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -4.0265 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.6211 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.5041 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -0.7585 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 2.1166 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 2.9149 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 3.1654 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -1.2769 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 0.1958 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 2.1335 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 1.1023 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -1.7188 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 0.3907 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -0.7054 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -4.9707 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 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 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > DB00582 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BCEHBSKCWLPMDN-MGPLVRAMSA-N/SDF?record_type=3d > C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 > InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 > BCEHBSKCWLPMDN-MGPLVRAMSA-N > C16H14F3N5O > 349.3105 > 349.11504471 > 5 > 39 > 8.3539442048141e-06 > 30.54426257929625 > 1 > 1 > 0 > 1 > (3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol > 1.65 > 1.8230325923333337 > -3.55 > 0 > 0 > 3 > 0 > 12.69599448881962 > 2.006812351961567 > 76.72 > 95.27799999999999 > 5 > 1 > 9.78e-02 g/l > biotin > 0 $$$$