444302
  -OEChem-10051720343D

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    1.9510   -2.5988    0.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -2.4964    1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.4796    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.8894   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8052    4.2383   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -1.1273    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    5.5004    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2059   -0.8627   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.3160   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4784    0.4963    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04374

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GROSWUGUHPUYIU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$