54682040
  -OEChem-12152013123D

 47 49  0     0  0  0  0  0  0999 V2000
    2.1238    2.3748    1.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    1.5371   -1.6963 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    3.2717    1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.6199    2.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -4.0245   -0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -3.2564   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.0037   -0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.3216   -0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.9927   -0.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.3680    0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.1191    1.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    3.9057   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    3.3029    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.8454   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.0221   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.0549   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -2.3587   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -1.6957    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -0.5624   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -2.6991   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -2.0206    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.2238    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.4878    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    0.8530    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -1.1443   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    1.5371    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193   -0.4602   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    0.8804   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    4.6242   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    4.4657   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.6270    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    4.0901    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    2.1815   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    3.3392   -2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    1.3116   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    2.6478   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -0.4297   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525   -1.3438   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    0.3522   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.3313    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.8182    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -2.2816    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -4.5451   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    1.3762    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.1890   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5811    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -0.9711   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  2  0  0  0  0
  7 21  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(O)=C(N=C1N1CCCCS1(=O)=O)C(=O)NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)

> <INCHI_KEY>
VNIWZCGZPBJWBI-UHFFFAOYSA-N

> <FORMULA>
C17H19FN4O5S

> <MOLECULAR_WEIGHT>
410.42

> <EXACT_MASS>
410.106019065

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48316105468911746

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54580928027596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.31106710333333293

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.942614090676624

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.029265352839798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1877419729061227

> <JCHEM_POLAR_SURFACE_AREA>
119.38

> <JCHEM_REFRACTIVITY>
99.4721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$