162458
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162458

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAiBmAYyyILABACIAiTS2ACCAAAlAgAIiIEIbMgIJjrAtZmEMYhm1AFI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-formamidobenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-formamidobenzoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-formamidobenzoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-formamidobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-formamidobenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-formamidobenzoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-6H,1H3,(H,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
HRNPZFOYXWWMFL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
179.058243

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
179.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1NC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1NC=O

>  <PUBCHEM_CACTVS_TPSA>
55.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.058243

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
