6826
  DSViewer          3D                             0

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.1016    1.8723    0.0001 O   0  0  0  0  0  0  0  0  0  1
    3.8315    1.9256   -0.0000 O   0  0  0  0  0  0  0  0  0  2
    2.2531   -0.3328    0.0001 N   0  0  0  0  0  0  0  0  0  3
    3.5082   -0.9842    0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.7992   -0.2306    0.0002 C   0  0  0  0  0  0  0  0  0  5
    3.5347   -2.3177    0.0003 C   0  0  0  0  0  0  0  0  0  6
    5.9485   -0.9048    0.0002 C   0  0  0  0  0  0  0  0  0  7
    4.8068   -3.0384    0.0004 C   0  0  0  0  0  0  0  0  0  8
    5.9546   -2.3662    0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.8596    1.2427    0.0001 C   0  0  0  0  0  0  0  0  0 10
    1.0438   -1.1095    0.0001 C   0  0  0  0  0  0  0  0  0 11
    5.9239    3.2918   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    2.5984   -2.8759    0.0003 H   0  0  0  0  0  0  0  0  0 13
    6.8932   -0.3610    0.0002 H   0  0  0  0  0  0  0  0  0 14
    2.1925    0.6471   -0.0000 H   0  0  0  0  0  0  0  0  0 15
    4.8146   -4.1284    0.0004 H   0  0  0  0  0  0  0  0  0 16
    6.9014   -2.9063    0.0004 H   0  0  0  0  0  0  0  0  0 17
    0.1824   -0.4416    0.0000 H   0  0  0  0  0  0  0  0  0 18
    1.0152   -1.7383    0.8900 H   0  0  0  0  0  0  0  0  0 19
    1.0153   -1.7384   -0.8897 H   0  0  0  0  0  0  0  0  0 20
    6.8981    3.7805   -0.0000 H   0  0  0  0  0  0  0  0  0 21
    5.3689    3.5891    0.8898 H   0  0  0  0  0  0  0  0  0 22
    5.3690    3.5890   -0.8899 H   0  0  0  0  0  0  0  0  0 23
  1 10  1  0  0  0
  1 12  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  5  7  2  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAiBmAYyyILABACIAiTSSACCAAAlAgAIiIEIbMgIJjrAtZmEMYhm0AFI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(methylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-(methylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(methylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVOWHGSUZUUUDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
165.079

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
165.189

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC=C1C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC=C1C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$