
 PHCCC

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.7109   -0.0510    0.9124 C   0  0  0  0  0
    1.6667    0.9257    0.4387 C   0  0  0  0  0
    1.8115   -0.4097   -0.2490 C   0  0  0  0  0
    0.8152   -1.4229    0.0426 O   0  0  0  0  0
   -0.4581   -0.9221    0.1833 C   0  0  0  0  0
   -1.5015   -1.7441   -0.2432 C   0  0  0  0  0
   -2.8213   -1.3121   -0.1152 C   0  0  0  0  0
   -3.0958   -0.0617    0.4401 C   0  0  0  0  0
   -2.0515    0.7567    0.8796 C   0  0  0  0  0
   -0.7283    0.3209    0.7710 C   0  0  0  0  0
    0.4242    1.1366    1.2126 C   0  0  0  0  0
    0.5258    1.9945    2.1812 N   0  0  0  0  0
   -0.6276    2.0893    2.9603 O   0  0  0  0  0
    2.3912   -0.5090   -1.6264 C   0  0  0  0  0
    2.3779    0.4671   -2.3629 O   0  0  0  0  0
    2.9172   -1.7580   -1.8861 N   0  0  0  0  0
    3.5242   -2.2090   -3.0722 C   0  0  0  0  0
    4.0572   -3.5051   -3.0649 C   0  0  0  0  0
    4.6803   -4.0265   -4.2019 C   0  0  0  0  0
    4.7676   -3.2600   -5.3599 C   0  0  0  0  0
    4.2328   -1.9733   -5.3788 C   0  0  0  0  0
    3.6155   -1.4486   -4.2384 C   0  0  0  0  0
    3.7472    0.1933    0.7098 H   0  0  0  0  0
    2.5493   -0.5469    1.8620 H   0  0  0  0  0
    2.0206    1.8040   -0.0938 H   0  0  0  0  0
   -1.2886   -2.7151   -0.6819 H   0  0  0  0  0
   -3.6366   -1.9468   -0.4536 H   0  0  0  0  0
   -4.1243    0.2787    0.5311 H   0  0  0  0  0
   -2.2843    1.7346    1.2905 H   0  0  0  0  0
   -0.3664    2.7406    3.6378 H   0  0  0  0  0
    2.8498   -2.4265   -1.1283 H   0  0  0  0  0
    4.0038   -4.1243   -2.1732 H   0  0  0  0  0
    5.0974   -5.0294   -4.1817 H   0  0  0  0  0
    5.2500   -3.6618   -6.2471 H   0  0  0  0  0
    4.2935   -1.3718   -6.2834 H   0  0  0  0  0
    3.2079   -0.4447   -4.2995 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 31  1  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 36  1  0  0  0
M  END

>  <Chemical Name>
PHCCC

>  <PubChem CID>
5866327

>  <Formula>
C17H14N2O3

>  <Molecular Weight>
294.310000

>  <IUPAC Name>
(7E)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
C1C\2C1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-

>  <InChI Key>
FPXPIEZPAXSELW-CYVLTUHYSA-N

