449003
  -OEChem-10051721163D

 35 37  0     0  0  0  0  0  0999 V2000
    3.0628    0.3359    1.3962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -2.0983   -1.2301 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    2.5949   -0.5920 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    1.3094    1.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -1.8201    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.2286   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0866   -0.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.9535   -1.2432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.6471    0.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.2839    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    1.1157    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    2.3270   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.6781    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    2.1591   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    2.7647   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -0.9312    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.8038    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913   -2.6427   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -1.9363    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.1706   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -0.8806   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -2.3729   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469   -1.5110    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.1353    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.5765   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -3.4635   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -2.1116    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -2.7780    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   -1.0119    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.5629   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -2.5559   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    3.7076   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    2.6534   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -3.1254   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -1.4717    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08210

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=CN=C1SC1=CC(C(=O)NC2=NC=CS2)=C(N)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

> <INCHI_KEY>
YUCYMQBDBXVNCE-UHFFFAOYSA-N

> <FORMULA>
C14H12FN5OS2

> <MOLECULAR_WEIGHT>
349.406

> <EXACT_MASS>
349.046729616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004917461659988791

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13466946943087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3501549006666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.88743326763852

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.762799778844608

> <JCHEM_PKA_STRONGEST_BASIC>
4.708945606099213

> <JCHEM_POLAR_SURFACE_AREA>
85.83

> <JCHEM_REFRACTIVITY>
91.19890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$