11400
  -OEChem-05011915223D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.1233    0.2129   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -1.9462   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -1.1098    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -0.1048   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.9002    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.3057    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.2853   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    1.0843    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.7241   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.8799   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.2747    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    0.9031    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.9850    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    1.9443   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.5597    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    2.9622   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.8859   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -0.8858    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608    0.5659    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    1.5336    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    1.5336   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -2.1177    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.6790    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  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
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMCBYSBVJIMENC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC(=O)C1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

> <INCHI_KEY>
ZMCBYSBVJIMENC-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.65579368346489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-aminobenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8898683256268916

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricaine

> <JCHEM_VEBER_RULE>
0

$$$$