70267
  -OEChem-05201910313D

 18 18  0     0  0  0  0  0  0999 V2000
    0.6719   -2.0922   -0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.5846    0.7195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.2929   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.4339   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.9648   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    1.4367   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.0787    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.3227    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.0650    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -0.4246   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    1.3045   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    2.4232   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -2.0521    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.2132    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.0235    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.2240    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848    1.3979    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -2.8668    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2

> <INCHI_KEY>
KPRZOPQOBJRYSW-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.155

> <EXACT_MASS>
123.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.152581618343593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(aminomethyl)phenol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.15027176629982292

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.316697473265508

> <JCHEM_PKA_STRONGEST_BASIC>
10.182829634848904

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
36.512299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$