445009
  -OEChem-10051720313D

 41 41  0     0  0  0  0  0  0999 V2000
    3.6640    1.4907   -0.3903 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.2348   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    1.0510   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -2.1715   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    2.5367   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963    1.1602    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    2.6864    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.7859   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.7409    0.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -3.6893    0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    2.0713    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    0.2144   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.1545   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    2.5950    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    3.0180    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -1.2833    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    1.9409   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -2.2770   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -0.1059    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.5152   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -2.5658    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -4.7637   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.8544   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.1361   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    0.1106    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    2.7209    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    3.5656    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.9165    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    2.9841    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    2.8387   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    4.0544    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.7541    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -0.3613    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -2.7407    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -4.7938    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -4.8396   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -5.6494   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -3.0440   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    0.9685   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.7609    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    3.5970    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
NHGDGJKONAZETF-UHFFFAOYSA-N

> <FORMULA>
C12H19N2O7P

> <MOLECULAR_WEIGHT>
334.2622

> <EXACT_MASS>
334.092987484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9788517123175307

> <JCHEM_AVERAGE_POLARIZABILITY>
30.724566213901994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.7781334459441895

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9568538618193925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.059705589516025

> <JCHEM_PKA_STRONGEST_BASIC>
9.656264404293228

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
76.70209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$