
 AC1NT5A7

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.9119    3.2514   -0.1097 C   0  0  0  0  0
   -0.2339    3.2225   -1.4693 C   0  0  0  0  0
    1.0818    2.6638   -1.3770 O   0  0  0  0  0
    1.1055    1.5449   -0.5834 C   0  0  0  0  0
    0.0523    1.1842    0.2635 C   0  0  0  0  0
   -1.0961    1.9226    0.3905 O   0  0  0  0  0
    0.1378    0.0243    1.0305 C   0  0  0  0  0
    1.2940   -0.7583    0.9842 C   0  0  0  0  0
    2.3588   -0.3877    0.1531 C   0  0  0  0  0
    2.2574    0.7623   -0.6386 C   0  0  0  0  0
    3.5872   -1.2319    0.0872 C   0  0  0  0  0
    4.8159   -0.8063    0.1673 N   0  0  0  0  0
    4.9017    0.5618    0.4352 O   0  0  0  0  0
    3.3971   -2.7273   -0.1300 C   0  0  0  0  0
    3.4596   -3.0592   -1.6185 C   0  0  0  0  0
    3.2567   -4.5352   -1.8569 C   0  0  0  0  0
    1.9672   -5.0577   -2.0204 C   0  0  0  0  0
    1.7789   -6.4286   -2.2122 C   0  0  0  0  0
    2.8763   -7.2869   -2.2381 C   0  0  0  0  0
    4.1631   -6.7776   -2.0704 C   0  0  0  0  0
    4.3527   -5.4074   -1.8775 C   0  0  0  0  0
   -1.9001    3.7155   -0.1900 H   0  0  0  0  0
   -0.3257    3.8218    0.6211 H   0  0  0  0  0
   -0.1344    4.2392   -1.8622 H   0  0  0  0  0
   -0.8101    2.6314   -2.1921 H   0  0  0  0  0
   -0.6859   -0.2567    1.6817 H   0  0  0  0  0
    1.3576   -1.6384    1.6178 H   0  0  0  0  0
    3.0727    1.0524   -1.2962 H   0  0  0  0  0
    5.8646    0.7060    0.4851 H   0  0  0  0  0
    2.4482   -3.0689    0.2945 H   0  0  0  0  0
    4.1880   -3.2575    0.4165 H   0  0  0  0  0
    4.4223   -2.7452   -2.0416 H   0  0  0  0  0
    2.6986   -2.4917   -2.1691 H   0  0  0  0  0
    1.1005   -4.4018   -1.9981 H   0  0  0  0  0
    0.7757   -6.8259   -2.3398 H   0  0  0  0  0
    2.7294   -8.3535   -2.3874 H   0  0  0  0  0
    5.0186   -7.4465   -2.0874 H   0  0  0  0  0
    5.3614   -5.0251   -1.7410 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 28  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
AC1NT5A7

>  <PubChem CID>
5345210

>  <Formula>
C17H17NO3

>  <Molecular Weight>
283.327000

>  <IUPAC Name>
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropylidene]hydroxylamine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2=C(O1)C=CC(=C2)C(=NO)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1COC2=C(O1)C=CC(=C2)/C(=N\O)/CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H17NO3/c19-18-15(8-6-13-4-2-1-3-5-13)14-7-9-16-17(12-14)21-11-10-20-16/h1-5,7,9,12,19H,6,8,10-11H2/b18-15-

>  <InChI Key>
AALSXVYLEMDJDV-SDXDJHTJSA-N

