5603
  -OEChem-10061700173D

 25 24  0     1  0  0  0  0  0999 V2000
    2.4582    1.3381   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.5716   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.2900    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.0244    0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -0.3798   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.4498    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.9089   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.2420   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.7113   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5690    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.4571    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    1.2718   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.1436    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -0.5707   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.3571    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.6794    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    1.4085   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -1.8910    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.5060    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.0567   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    1.6932   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    2.0061    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -0.4573   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    0.3960    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.1857    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3

> <INCHI_KEY>
VSRBKQFNFZQRBM-UHFFFAOYSA-N

> <FORMULA>
C7H17N

> <MOLECULAR_WEIGHT>
115.22

> <EXACT_MASS>
115.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626294198064134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-amine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.004152504

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.430856124035103

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
37.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuaminoheptane

> <JCHEM_VEBER_RULE>
1

$$$$