Mrv1909 02072015392D          

 16 13  0  0  0  0            999 V2000
   -1.7864    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000870

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H26N4.2H2O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;;/h13-14H,1-12H2;2*1H2

> <INCHI_KEY>
MTNRSMVAYLLBAV-UHFFFAOYSA-N

> <FORMULA>
C10H30N4O2

> <MOLECULAR_WEIGHT>
238.376

> <EXACT_MASS>
238.236876222

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.8741949485898255

> <JCHEM_AVERAGE_POLARIZABILITY>
26.694691643339382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine dihydrate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.799251803165692

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.558200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000870

> <NAME>
Spermine dihydrate

> <DRUG_DRUGBANK_ID>
DB00127

> <DRUG_NAME>
Spermine

> <CAS_NUMBER>
403982-64-9

$$$$