8060
  -OEChem-10051719473D

 19 18  0     0  0  0  0  0  0999 V2000
    3.1129   -0.2340   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.3925   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.3975   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.5396    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5373    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.2414   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.0494    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    1.0363   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.0367   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.0603    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -1.2115   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1666    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.1638    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.2014   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.4445    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.9019    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.8533   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.8358    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4003    0.0543 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
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

> <INCHI_KEY>
DPBLXKKOBLCELK-UHFFFAOYSA-N

> <FORMULA>
C5H13N

> <MOLECULAR_WEIGHT>
87.1634

> <EXACT_MASS>
87.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993773741669765

> <JCHEM_AVERAGE_POLARIZABILITY>
11.680418726738788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-amine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1430088143333337

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205502377029477

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
28.3934

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$