HM4
  Mrv0541 02241213432D          

 22 23  0  0  0  0            999 V2000
   -3.8564   -2.2849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -2.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -1.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07902

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

> <INCHI_KEY>
QBMYJIFXSXKPFS-UHFFFAOYSA-N

> <FORMULA>
C14H16N4O3S

> <MOLECULAR_WEIGHT>
320.367

> <EXACT_MASS>
320.094311088

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005468095163887666

> <JCHEM_AVERAGE_POLARIZABILITY>
32.613938388457825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.4873124566666664

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.407996608743018

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266208463395214

> <JCHEM_PKA_STRONGEST_BASIC>
0.1627407886258181

> <JCHEM_POLAR_SURFACE_AREA>
93.21

> <JCHEM_REFRACTIVITY>
84.03650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE

$$$$