1983
  Marvin  12300703363D          

 20 20  0  0  0  0            999 V2000
    2.4502    2.8775   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -2.9466   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -1.6312   -0.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -0.5015   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.6027   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    0.7796   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.5476   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.9307   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    1.8227   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.8717    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -1.0493    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -1.5174   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    0.8918   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -2.3892   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    0.4479   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    2.8469   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.6344    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.6695    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.2014    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.8703   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

> <StdInChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <StdInChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

> <AuxInfo>
1/1/N:11,5,6,7,8,10,4,9,3,2,1/E:(2,3)(4,5)/rA:20nOONCCCCCCCCHHHHHHHHH/rB:;;s3;d4;s4;s5;d6;s1d7s8;d2s3;s10;s5;s6;s3;s7;s8;s11;s11;s11;s1;/rC:2.4502,2.8775,-.429;-2.2381,-2.9466,-.0457;-.5737,-1.6312,-.2444;.1258,-.5015,-.3472;1.5329,-.6027,-.2522;-.4378,.7796,-.5553;2.3467,.5476,-.2867;.3698,1.9307,-.5945;1.7643,1.8227,-.4369;-1.7456,-1.8717,.2675;-2.4973,-1.0493,1.1963;1.98,-1.5174,-.1385;-1.4464,.8918,-.6822;-.136,-2.3892,-.5774;3.3611,.4479,-.1956;-.0639,2.8469,-.732;-2.7918,-1.6344,2.0703;-3.3972,-.6695,.7096;-1.924,-.2014,1.5719;3.321,2.8703,-.2978;

> <Formula>
C8 H9 N O2

> <Mw>
151.1626

> <SMILES>
O([H])C1C([H])=C([H])C(=C([H])C=1[H])N([H])C(C([H])([H])[H])=O

> <CSID>
1906

$$$$