445062
  -OEChem-10051720033D

 35 35  0     0  0  0  0  0  0999 V2000
   -3.3118   -1.9551   -0.2643 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -0.5751   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    2.5061   -1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -1.9516    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -3.0748   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -3.5800   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -2.1545   -1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -2.0139    1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -0.7133   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    3.3898    0.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.1131   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9985    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.1023   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.3646   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.3159    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    3.4617    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.1567    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -1.8965   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    4.8290   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.4867    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -0.8313   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.1700   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.1353    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -0.2838    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.1343    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.0367    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -1.6404   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -2.6520   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    5.1006   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    5.5777    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    4.8876    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.4344   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -2.6738    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.0227   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -3.9412    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

> <INCHI_KEY>
FEVQWBMNLWUBTF-UHFFFAOYSA-N

> <FORMULA>
C10H15N2O7P

> <MOLECULAR_WEIGHT>
306.2091

> <EXACT_MASS>
306.061687356

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9743597094211824

> <JCHEM_AVERAGE_POLARIZABILITY>
27.090645836817536

> <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]acetic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.85794653774839

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9501656891303842

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9860401811764079

> <JCHEM_PKA_STRONGEST_BASIC>
9.508200266576285

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
67.4949

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$