11809364
  -OEChem-10051721113D

 38 39  0     0  0  0  0  0  0999 V2000
    5.2928   -0.3589   -0.8346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.3520    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643    0.8465   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.7559    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.1784    0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.5681    0.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    0.2630   -0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -1.9260    0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446   -1.7243   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -1.2397   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -3.2471   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -1.0806    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -0.0092   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.3973    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    1.4265    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    2.5858   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.2114    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    3.7811   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    3.7187    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -0.7498   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -1.9236   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -2.6096    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580   -1.4543   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -1.7468   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.1710   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -3.6008    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -3.7118   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468   -3.6118   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -0.0136    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0998   -1.5534    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -1.1986    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.6693    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    2.6726   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    4.7323   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    4.6225    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.1178   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   -2.2566   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -3.6195    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$