3253681
  -OEChem-10051720193D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.7400    0.2828   -0.3013 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.3327   -0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -1.8775   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    2.7807    0.1045 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.4161    0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -1.1005    0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -3.2328    0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    0.4096   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    1.6320    0.1040 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1245    0.2823    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.8633    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    0.4875   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.2184    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -0.7630   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    1.5211    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.6445   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.1706    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.6895    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.0477    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    2.4603    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.2716   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    1.6793   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.0857    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -2.1826   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -1.6552   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846    1.6162    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   -1.4147    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB03629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)

> <INCHI_KEY>
BBWRYPTUKZTWFD-UHFFFAOYSA-N

> <FORMULA>
C8H10NO7P

> <MOLECULAR_WEIGHT>
263.1413

> <EXACT_MASS>
263.019488191

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7958681266552663

> <JCHEM_AVERAGE_POLARIZABILITY>
21.861296104112263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-1.3766749652969263

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.376201226471208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6272560590075467

> <JCHEM_PKA_STRONGEST_BASIC>
0.4992453388641075

> <JCHEM_POLAR_SURFACE_AREA>
131.0

> <JCHEM_REFRACTIVITY>
58.30810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$