CT0
  Mrv0541 02241213312D          

 16 17  0  0  0  0            999 V2000
   -0.2227   -1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -1.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.0811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07591

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1CCCC1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)

> <INCHI_KEY>
BJHPYHUDDCVBNG-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2S

> <MOLECULAR_WEIGHT>
239.294

> <EXACT_MASS>
239.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.41919770661793376

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3585908913235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyclopentyl-N-(1,3-thiazol-2-yl)ethanediamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2850284323333327

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.648434996472783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1416095628551

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1615549090124096

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
60.529700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE

$$$$