448524
  -OEChem-10051719573D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.0536    0.2432    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.2496    0.0219 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.3912   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.3882   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.5504   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.5410    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.0643    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0206   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.0509   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.0451    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.1767    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    1.1827   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.1781   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1829    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    0.3590    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.8530   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -0.8544    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.7841    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB02541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+]CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

> <INCHI_KEY>
BLFRQYKZFKYQLO-UHFFFAOYSA-O

> <FORMULA>
C4H12NO

> <MOLECULAR_WEIGHT>
90.1442

> <EXACT_MASS>
90.091889011

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987512161021208

> <JCHEM_AVERAGE_POLARIZABILITY>
10.956091684381857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutan-1-aminium

> <ALOGPS_LOGP>
-2.50

> <JCHEM_LOGP>
-0.7382384673333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.972588812776802

> <JCHEM_PKA_STRONGEST_BASIC>
9.902969877491842

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
37.0139

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$