80654
  -OEChem-10051719563D

 19 19  0     0  0  0  0  0  0999 V2000
    2.9396    1.2094   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -0.9381   -0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.3898    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.8973    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    0.9756    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.2804   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.4504    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.8055   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    0.5599   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    0.1157   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.2746    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -1.9162    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.6809    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -2.3463   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5136    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.4988   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -1.7811   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.9297   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.1313   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=CNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)

> <INCHI_KEY>
IIBOGKHTXBPGEI-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.373019225401173e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
14.417289807076012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzylformamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.8691621470000003

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.11104848132819

> <JCHEM_PKA_STRONGEST_BASIC>
-1.288412537489192

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.484700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$