9543537
  -OEChem-04232403102D

 37 37  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9543537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAiBkAAwyILAAgCIACXSWACCAAAhAgAIiAEAZIgIIDLAkZGEYAhklADIyAeYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-anilino-8-oxo-octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-anilino-8-oxooctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-anilino-8-oxooctanoic acid

> <PUBCHEM_IUPAC_NAME>
8-anilino-8-oxooctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-oxidanylidene-8-phenylazanyl-octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-anilino-8-keto-caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PAXDAFSGJPGLGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
249.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
