Mrv0541 05041411452D          

 16 16  0  0  1  0            999 V2000
   -1.2957    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    6.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    3.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
  8 13  1  1  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03244

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(N1C=C(CN)N=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
IAMZCZOWEDXWHW-QMMMGPOBSA-N

> <FORMULA>
C9H16N4O2

> <MOLECULAR_WEIGHT>
212.2489

> <EXACT_MASS>
212.127325776

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08398450044834209

> <JCHEM_AVERAGE_POLARIZABILITY>
21.961560098894488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.7368327418850482

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.492479994941196

> <JCHEM_PKA_STRONGEST_BASIC>
8.034229652145173

> <JCHEM_POLAR_SURFACE_AREA>
94.03

> <JCHEM_REFRACTIVITY>
65.52170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03244

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

$$$$