Mrv0541 02231216182D          

  5  4  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02576

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](O)C[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

> <INCHI_KEY>
HXKKHQJGJAFBHI-VKHMYHEASA-O

> <FORMULA>
C3H10NO

> <MOLECULAR_WEIGHT>
76.1176

> <EXACT_MASS>
76.076238947

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974931472948333

> <JCHEM_AVERAGE_POLARIZABILITY>
8.773112157317955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropan-1-aminium

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.30440731292659

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
31.922700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02576

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
F-Loop of Vitamin B12

$$$$