7264
  -OEChem-10051720373D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.4868    0.8665   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -1.8358    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.0808    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.1027   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.2523    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.5416    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.5635    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.4130   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -2.1420    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    2.0576    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    2.6066    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -1.3399   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.3747   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.5341    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -2.8000   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.6169   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.8350   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

> <INCHI_KEY>
ZMXYNJXDULEQCK-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005220722491637363

> <JCHEM_AVERAGE_POLARIZABILITY>
13.292005241009445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methylphenol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3541759296666664

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69305126939275

> <JCHEM_PKA_STRONGEST_BASIC>
4.736520307262232

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
37.7805

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$