11655511 -OEChem-02082021343D 61 64 0 1 0 0 0 0 0999 V2000 -3.7225 -2.6899 -0.8838 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -0.4004 1.9848 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -4.0425 -2.0961 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 0.4290 2.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 1.7175 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.5127 0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -0.4562 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 -1.5586 -0.0558 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4623 -0.6100 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8768 1.5486 0.7537 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8334 -2.0848 0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4993 0.1110 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 -2.2613 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 -0.1240 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -0.6885 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 0.6539 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 0.8763 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -0.3640 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 1.7092 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 2.8464 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.3518 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5926 -1.7656 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.3120 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 2.8077 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 4.0587 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 -1.2893 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -2.2505 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 3.9894 -2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 5.2403 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 5.2056 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -3.1496 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 -2.1885 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -3.1187 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -0.1519 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -2.5970 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 1.1888 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -0.2261 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 -3.3328 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -1.9052 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 0.3669 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 0.3553 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -1.5547 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.8292 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 1.3676 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 2.3337 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.1418 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 -0.9121 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -2.3231 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -1.4420 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8381 -2.8333 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3038 -1.2879 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7569 -1.3632 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 1.8729 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 4.1362 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0969 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -2.2988 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 3.9625 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 6.1878 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 6.1256 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2762 -2.1641 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -3.8188 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 3 31 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > DB08037 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MYBGWENAVMIGMM-GIFXNVAJSA-N/SDF?record_type=3d > CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1 > InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 > MYBGWENAVMIGMM-GIFXNVAJSA-N > C25H28F3N3O2 > 459.5039 > 459.21336177 > 3 > 61 > 1.1126500170471567 > 46.28556115568769 > 1 > 1 > 0 > 1 > (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide > 3.40 > 2.933373690333333 > -3.76 > 0 > 1 > 4 > 0 > 14.60782727048904 > 6.980389980548063 > 47.02 > 121.20959999999998 > 4 > 1 > 8.02e-02 g/l > (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide > 0 $$$$