5289193
  -OEChem-10051719423D

 45 45  0     1  0  0  0  0  0999 V2000
    1.2835    3.2288   -1.0178 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -1.9598   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.7380   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -3.6248   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -4.1179   -0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    1.0630    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -0.3166    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    4.0013    0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.8674   -0.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    4.0311   -2.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.4964    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    1.1616    0.8663 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.1338   -0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5146   -0.7215   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -0.0500   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4328    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    1.2283    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789   -0.7096   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -1.2505    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -0.0696    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.8193    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    1.9719    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -3.3870   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -0.6931    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -0.1470    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.4593   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.3655   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.0216   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -2.8621    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -3.2216    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -2.1934    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -1.6008    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.8333    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    2.8066    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.6684    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    1.3121    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    1.6240    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621   -1.6176    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -0.0264    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -0.9119   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -2.2817   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -4.4354   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.7735    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    4.4780    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    1.9023   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7 25  2  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  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
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
DB01813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JMRKOGDJNHPMHS-JTQLQIEISA-O/SDF?record_type=3d

> <SMILES>
[H][C@@](CCC(O)=O)(NCC1=C(COP(O)(O)=O)C=[NH+]C(C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/p+1/t10-/m0/s1

> <INCHI_KEY>
JMRKOGDJNHPMHS-JTQLQIEISA-O

> <FORMULA>
C13H20N2O9P

> <MOLECULAR_WEIGHT>
379.2797

> <EXACT_MASS>
379.09064176

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.97155378568057

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04999145662616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[(1S)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-4.763635149795057

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.91452715598231

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9767388551712616

> <JCHEM_PKA_STRONGEST_BASIC>
9.839929981858607

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
84.28739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$