15759
  -OEChem-10051720063D

 23 23  0     0  0  0  0  0  0999 V2000
    0.0099   -2.2312    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.1821    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.2018    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.2743   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -0.9796    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    1.4292    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784    0.2877   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -0.9334   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    1.4752   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    0.2940   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.0348    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6942    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.5729   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    1.1837   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    2.3583    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.1456    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.6257    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    0.3537   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -1.8462   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    2.4308   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.3301   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -2.3020    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -3.0724   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

> <INCHI_KEY>
WKURVXXDGMYSDP-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.2062

> <EXACT_MASS>
135.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0023941559342528537

> <JCHEM_AVERAGE_POLARIZABILITY>
16.263727017515066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylaniline

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.5468785813333334

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.380193448498544

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.00160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$