17753774
  -OEChem-10051720233D

 20 20  0     1  0  0  0  0  0999 V2000
    0.0964    1.9101    0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.9257   -0.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2662    0.0038   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    0.1874   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.3158    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.2260    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    0.6247   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.9218    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.8119   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.4774   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.9723    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -1.7316    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    1.1661   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.1271   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.3244    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.9779    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    2.5649    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.4815    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.8639   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.2920   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(=C)[C@H]1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5,8H,1,9H2,2H3/t8-/m1/s1

> <INCHI_KEY>
RFDXLWZZNPOBLL-MRVPVSSYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953678059611016

> <JCHEM_AVERAGE_POLARIZABILITY>
14.069761936895283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-amine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9445178299999999

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.332196846525953

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.4663

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$