Mrv0541 02231217042D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB03637

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])NCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

> <INCHI_KEY>
InChIKey=JDXXTKLHHZMVIO-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.927239447820975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
118.098037021

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{amino[(3-hydroxypropyl)amino]methylidene}azanium

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.5893718889999997

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
118.1576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.933215841759797

> <JCHEM_PKA_STRONGEST_BASIC>
12.598814025711352

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
42.591100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanidine-3-propanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanidine-3-Propanol

$$$$