71731823 -OEChem-11051811343D 49 52 0 1 0 0 0 0 0999 V2000 4.7511 0.3334 -2.6158 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 1.9149 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -2.5040 2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.4744 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 -1.2266 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -2.1175 -0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 3.3634 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.2170 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 2.0603 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -2.0321 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 -1.3839 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -0.0064 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 0.5845 1.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6949 -0.1821 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -1.4523 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.1302 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -2.1787 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 0.0515 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 2.0060 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 1.0105 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 0.7496 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 0.4065 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -2.1239 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -3.3446 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 2.3307 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 3.1688 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.2523 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.5187 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -1.6879 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 1.1581 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -2.9231 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -1.3345 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 0.0538 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 0.1133 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.3725 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -0.2186 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 1.2582 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 1.3936 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -3.1185 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -2.7588 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -3.7840 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -4.1544 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 2.5066 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.0352 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -1.4848 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -2.7625 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 -1.1544 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 4.2921 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 5.0597 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > DB12130 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IIXWYSCJSQVBQM-LLVKDONJSA-N/SDF?record_type=3d > C[C@H]1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2 > InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 > IIXWYSCJSQVBQM-LLVKDONJSA-N > C21H19FN6O2 > 406.421 > 406.155352039 > 6 > 49 > 40.421226591179064 > 1 > 1 > 0 > 1 > (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile > 2.01 > 1.6290581266666666 > -3.57 > 0 > 4 > 0 > 19.699621552345498 > 5.706600100630436 > 110.06 > 121.16890000000001 > 0 > 1 > 1.08e-01 g/l > (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile > 0 $$$$