Mrv0541 02231217322D          

 11 10  0  0  0  0            999 V2000
   -0.4050   -2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -4.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04237

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCO)(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

> <INCHI_KEY>
GKODZWOPPOTFGA-UHFFFAOYSA-N

> <FORMULA>
C7H17NO3

> <MOLECULAR_WEIGHT>
163.2148

> <EXACT_MASS>
163.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9976816621472331

> <JCHEM_AVERAGE_POLARIZABILITY>
17.90614054978867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.532349900666667

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.915547807473471

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.438239526805653

> <JCHEM_PKA_STRONGEST_BASIC>
9.633815003996567

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
42.951699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04237

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris(Hydroxyethyl)Aminomethane

$$$$