B33
  Mrv0541 02231217482D          

 14 13  0  0  0  0            999 V2000
    1.7894    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04633

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNCCCNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3

> <INCHI_KEY>
ZFYULDAPZWEGGQ-UHFFFAOYSA-N

> <FORMULA>
C11H27N3

> <MOLECULAR_WEIGHT>
201.3522

> <EXACT_MASS>
201.220497879

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.363755386870739

> <JCHEM_AVERAGE_POLARIZABILITY>
27.103737484897227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.434372480666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.718218018376362

> <JCHEM_POLAR_SURFACE_AREA>
36.089999999999996

> <JCHEM_REFRACTIVITY>
63.894200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

$$$$