SB9
  Mrv0541 02241214092D          

 14 14  0  0  0  0            999 V2000
   -1.2741    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08525

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(CCCN(O)C=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3

> <INCHI_KEY>
FJYUGRZKJXCRFF-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.2304

> <EXACT_MASS>
194.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011506208815122872

> <JCHEM_AVERAGE_POLARIZABILITY>
20.960374957631146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.38682399333333317

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.508342951125462

> <JCHEM_PKA_STRONGEST_BASIC>
5.277637636949551

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
52.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE

$$$$