8635
  DSViewer          3D                             0

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.4481    1.7871    0.0001 O   0  0  0  0  0  0  0  0  0  1
    3.1777    1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  2
    1.6041   -0.4234    0.0001 N   0  0  0  0  0  0  0  0  0  3
    4.1451   -0.3153    0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.8543   -1.0672    0.0001 C   0  0  0  0  0  0  0  0  0  5
    5.2932   -0.9915    0.0002 C   0  0  0  0  0  0  0  0  0  6
    2.8753   -2.3994    0.0002 C   0  0  0  0  0  0  0  0  0  7
    5.2955   -2.4535    0.0003 C   0  0  0  0  0  0  0  0  0  8
    4.1457   -3.1231    0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.2060    1.1577    0.0001 C   0  0  0  0  0  0  0  0  0 10
    5.2706    3.2067    0.0001 C   0  0  0  0  0  0  0  0  0 11
    6.2391   -0.4498    0.0002 H   0  0  0  0  0  0  0  0  0 12
    1.9373   -2.9545    0.0002 H   0  0  0  0  0  0  0  0  0 13
    6.2409   -2.9960    0.0003 H   0  0  0  0  0  0  0  0  0 14
    4.1510   -4.2131    0.0003 H   0  0  0  0  0  0  0  0  0 15
    0.7742   -0.9702    0.0001 H   0  0  0  0  0  0  0  0  0 16
    1.5367    0.5566    0.0000 H   0  0  0  0  0  0  0  0  0 17
    6.2449    3.6952    0.0001 H   0  0  0  0  0  0  0  0  0 18
    4.7156    3.5040    0.8899 H   0  0  0  0  0  0  0  0  0 19
    4.7157    3.5039   -0.8898 H   0  0  0  0  0  0  0  0  0 20
  1 10  1  0  0  0
  1 11  1  0  0  0
  2 10  2  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 15  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAiBmAIyyIBABACIAiTSSACCAAAkAgAIiAEAbMgIJjqAtZmAMYBm0AEI6ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-aminobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-aminobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-azanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
151.063

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
151.163

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1N

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$