
 flunitrazepam

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.9030    0.0505    0.1102 C   0  0  0  0  0
    2.3569    0.0522    0.2084 N   0  0  0  0  0
    2.9879   -1.1976    0.1706 C   0  0  0  0  0
    2.3540   -2.2556    0.1213 O   0  0  0  0  0
    4.5083   -1.2063    0.0928 C   0  0  0  0  0
    5.0567   -0.7618    1.3702 N   0  0  0  0  0
    4.9214    0.4811    1.6911 C   0  0  0  0  0
    4.3059    1.5039    0.7946 C   0  0  0  0  0
    3.0575    1.2987    0.1700 C   0  0  0  0  0
    2.4885    2.3805   -0.5315 C   0  0  0  0  0
    3.1550    3.6041   -0.6607 C   0  0  0  0  0
    4.4144    3.7655   -0.0822 C   0  0  0  0  0
    4.9967    2.7215    0.6418 C   0  0  0  0  0
    5.1256    5.0421   -0.2254 N   0  0  0  0  0
    6.2357    5.1444    0.3148 O   0  0  0  0  0
    4.5740    5.9380   -0.8799 O   0  0  0  0  0
    5.4325    0.8943    3.0367 C   0  0  0  0  0
    6.5402    0.2244    3.5754 C   0  0  0  0  0
    7.0351    0.5778    4.8335 C   0  0  0  0  0
    6.4232    1.5953    5.5656 C   0  0  0  0  0
    5.3100    2.2534    5.0444 C   0  0  0  0  0
    4.8163    1.8969    3.7905 C   0  0  0  0  0
    3.7258    2.5341    3.3387 F   0  0  0  0  0
    0.4807    0.9101    0.6404 H   0  0  0  0  0
    0.4821   -0.8526    0.5634 H   0  0  0  0  0
    0.6161    0.0710   -0.9458 H   0  0  0  0  0
    4.8333   -2.2380   -0.0827 H   0  0  0  0  0
    4.8675   -0.6206   -0.7610 H   0  0  0  0  0
    1.5284    2.2812   -1.0340 H   0  0  0  0  0
    2.6832    4.4064   -1.2256 H   0  0  0  0  0
    5.9750    2.8517    1.1018 H   0  0  0  0  0
    7.0197   -0.5786    3.0187 H   0  0  0  0  0
    7.8947    0.0523    5.2437 H   0  0  0  0  0
    6.8076    1.8665    6.5462 H   0  0  0  0  0
    4.8169    3.0369    5.6122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 31  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
flunitrazepam

>  <PubChem CID>
3380

>  <Formula>
C16H12FN3O3

>  <Molecular Weight>
313.288000

>  <IUPAC Name>
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F

>  <Isomeric SMILES>
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

>  <InChI Key>
PPTYJKAXVCCBDU-UHFFFAOYSA-N

