
 MLS000536463

 55 57  0  0  0  0  0  0  0  0999 V2000
    9.0116   -0.8627   -0.2279 C   0  0  0  0  0
    8.5670   -2.3013    0.0098 C   0  0  0  0  0
    7.0676   -2.4871    0.1944 C   0  0  0  0  0
    6.4567   -1.7044    1.3587 C   0  0  0  0  0
    6.2667   -0.2005    1.1272 C   0  0  0  0  0
    7.5245    0.6795    1.1921 C   0  0  0  0  0
    8.8828    0.0081    1.0151 C   0  0  0  0  0
    5.5421    0.0322   -0.1169 N   0  0  0  0  0
    4.2936    0.6171   -0.1543 C   0  0  0  0  0
    3.6732    0.9708    0.8453 O   0  0  0  0  0
    3.7487    0.8260   -1.5701 C   0  0  0  0  0
    3.1763    2.1220   -1.7090 O   0  0  0  0  0
    4.0392    3.1357   -1.5244 C   0  0  0  0  0
    5.2558    3.0319   -1.5130 O   0  0  0  0  0
    3.3425    4.4392   -1.3800 C   0  0  0  0  0
    4.0708    5.5447   -1.8641 C   0  0  0  0  0
    3.5814    6.8438   -1.7370 C   0  0  0  0  0
    2.3568    7.0623   -1.1187 C   0  0  0  0  0
    1.6163    5.9804   -0.6416 C   0  0  0  0  0
    2.1016    4.6616   -0.7504 C   0  0  0  0  0
    1.1809    3.5910   -0.2851 C   0  0  0  0  0
    0.7852    2.7665   -1.1051 O   0  0  0  0  0
    0.5330    3.6148    1.0662 C   0  0  0  0  0
    0.9707    4.4168    2.1240 C   0  0  0  0  0
    0.1952    4.4728    3.2974 C   0  0  0  0  0
   -0.9696    3.7252    3.4638 C   0  0  0  0  0
   -1.3728    2.8917    2.4229 C   0  0  0  0  0
   -0.6297    2.8398    1.2370 C   0  0  0  0  0
   -1.9380    3.7632    4.8904 Cl  0  0  0  0  0
    0.6083    5.3968    4.3300 N   0  0  0  0  0
   -0.0772    6.4182    4.4756 O   0  0  0  0  0
    1.6515    5.1309    4.9341 O   0  0  0  0  0
   10.0728   -0.8935   -0.5068 H   0  0  0  0  0
    8.4803   -0.4216   -1.0786 H   0  0  0  0  0
    9.0941   -2.7121    0.8800 H   0  0  0  0  0
    8.8811   -2.9069   -0.8495 H   0  0  0  0  0
    6.5506   -2.2585   -0.7445 H   0  0  0  0  0
    6.8868   -3.5544    0.3756 H   0  0  0  0  0
    5.4609   -2.1337    1.5378 H   0  0  0  0  0
    7.0294   -1.8770    2.2773 H   0  0  0  0  0
    5.6205    0.1507    1.9422 H   0  0  0  0  0
    7.4421    1.5041    0.4708 H   0  0  0  0  0
    7.5436    1.1660    2.1773 H   0  0  0  0  0
    9.6343    0.8063    0.9553 H   0  0  0  0  0
    9.1344   -0.5676    1.9142 H   0  0  0  0  0
    6.0595   -0.0461   -0.9834 H   0  0  0  0  0
    2.9547    0.0884   -1.7282 H   0  0  0  0  0
    4.5093    0.6626   -2.3417 H   0  0  0  0  0
    5.0345    5.3923   -2.3515 H   0  0  0  0  0
    4.1566    7.6814   -2.1250 H   0  0  0  0  0
    1.9688    8.0740   -1.0227 H   0  0  0  0  0
    0.6394    6.1803   -0.2044 H   0  0  0  0  0
    1.8772    5.0126    2.0484 H   0  0  0  0  0
   -2.2738    2.2874    2.5121 H   0  0  0  0  0
   -0.9799    2.1972    0.4281 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
MLS000536463

>  <PubChem CID>
2371253

>  <Formula>
C23H23ClN2O6

>  <Molecular Weight>
458.895000

>  <IUPAC Name>
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCC(CC1)NC(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CCCC(CC1)NC(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27)

>  <InChI Key>
AWEVAFGPTHYXOX-UHFFFAOYSA-N

