HST
  Mrv0541 02231217382D          

 20 20  0  0  0  0            999 V2000
    1.7429   -1.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -3.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -3.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.6998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04374

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(CCCCC)SC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)

> <INCHI_KEY>
GROSWUGUHPUYIU-UHFFFAOYSA-N

> <FORMULA>
C14H25N3O2S

> <MOLECULAR_WEIGHT>
299.432

> <EXACT_MASS>
299.166747749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0081142286532077

> <JCHEM_AVERAGE_POLARIZABILITY>
33.618473927628834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.935779178000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.08542314355452

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.958305999491884

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6291158509200364

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
82.9186

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04374

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

$$$$