4631605
  -OEChem-10051719513D

 38 39  0     0  0  0  0  0  0999 V2000
    1.9265    1.1899    1.8023 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -2.3198    0.0633 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.7038   -0.9299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -2.3738    1.2132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -1.2359   -0.0312 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -0.7791    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -3.1491    1.2350 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2106   -2.2747   -0.0403 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9766   -2.6003   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.9560   -0.0008 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7217    0.3435    0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.7953   -1.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    2.3716    1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    2.0613   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.6721    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.3074   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    1.6242    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493    1.5200    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    1.2629   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    2.5483   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    0.2759   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.2896    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    0.1858   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209   -0.6556   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.7209    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    2.4012   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.3056   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    1.8157    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    2.4244   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.3720    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.8455   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.5329   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    2.6574   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.3112   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.0745   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.0671   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.3383    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    3.2910    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 22  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  3   7  -1   8  -1  10   1
M  END
> <DATABASE_ID>
DB02254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1

> <INCHI_KEY>
ZIBIECXVPMYJCV-UHFFFAOYSA-M

> <FORMULA>
C12H13F3N4O4PS

> <MOLECULAR_WEIGHT>
397.29

> <EXACT_MASS>
397.034721741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.805960786476946

> <JCHEM_AVERAGE_POLARIZABILITY>
32.288951762051994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.8106282220232366

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.682569520370449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4054501897518261

> <JCHEM_PKA_STRONGEST_BASIC>
2.0133433593520613

> <JCHEM_POLAR_SURFACE_AREA>
128.1

> <JCHEM_REFRACTIVITY>
83.03940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$