2337
  -OEChem-10051719293D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.1131   -0.3568    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.7318   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    0.3619    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.3466   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -0.9861    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.3646   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.9834   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -1.3494    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    0.7406    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -0.1131   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -1.4395   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.4025   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.7866    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    1.7599   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -2.4031    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7946    0.4601    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    0.4592   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -1.2901   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -2.0312   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -2.0303    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -1.7089    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.0182   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  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  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 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>
DB01086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
BLFLLBZGZJTVJG-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.9732564578585126e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.458940489590255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7762371036930076

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$