41042531 -OEChem-03292402492D 50 53 0 0 0 0 0 0 0999 V2000 11.2641 1.9930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2641 0.9930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2641 -0.0070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7641 3.5911 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.2641 2.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4711 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2641 -0.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 2.7251 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2641 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 -1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7641 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7641 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2641 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 -3.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 -2.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -1.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2391 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2391 -1.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -0.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -3.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0741 -0.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6441 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 2.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 26 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 45 1 0 0 0 0 10 18 2 0 0 0 0 10 26 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M CHG 3 5 -1 7 1 11 1 M END > 41042531 > 1 > 718 > 7 > 2 > 3 > AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAUAAAADAjBmBQxwIPQQACpAidydwCCAAElAgApiIEYZMoIYDrA3ZGUIYhgkADIyccYiACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA== > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one > 2-[[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one > InChI=1S/C20H18F3N5O3/c21-20(22,23)15-11-13(5-6-17(15)28(30)31)27-9-7-26(8-10-27)12-18-24-16-4-2-1-3-14(16)19(29)25-18/h1-6,11H,7-10,12H2,(H,24,25,29)/p+1 > XCJKLKHMVONOSS-UHFFFAOYSA-O > 3.1 > 434.14399897 > C20H19F3N5O3+ > 434.4 > C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F > C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)C4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F > 95 > 434.14399897 > 1 > 31 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 18 8 10 26 8 17 19 8 17 20 8 19 21 8 20 23 8 21 24 8 22 25 8 22 28 8 23 24 8 25 26 8 25 29 8 28 30 8 29 31 8 30 31 8 9 18 8 9 22 8 $$$$