2RD
  Mrv0541 02241213072D          

 21 21  0  0  0  0            999 V2000
   -3.8870    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    0.2242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -1.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -0.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    1.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.2093    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
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  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 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06979

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCSC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)

> <INCHI_KEY>
IEZPFPQAXAREGM-UHFFFAOYSA-N

> <FORMULA>
C15H27N3O2S

> <MOLECULAR_WEIGHT>
313.459

> <EXACT_MASS>
313.182397813

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007754395673254

> <JCHEM_AVERAGE_POLARIZABILITY>
36.854886350754995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.434165717666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.104940873815266

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959628029388164

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6155715934508269

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
87.72959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid

$$$$