P89
  Mrv0541 02241214022D          

 28 28  0  0  0  0            999 V2000
   -5.5438   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    1.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -1.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08364

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC(=O)C\N=C\C1=C(COP(O)(O)O)C=NC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+

> <INCHI_KEY>
VERCTSZYCODNLU-DEDYPNTBSA-N

> <FORMULA>
C19H33N2O6P

> <MOLECULAR_WEIGHT>
416.4489

> <EXACT_MASS>
416.20762331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008026096145889457

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24965545042259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-[(3-hydroxy-2-methyl-5-{[(trihydroxy-lambda5-phosphanyl)oxy]methyl}pyridin-4-yl)methylidene]amino]undecan-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.4928

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.427415625164599

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399526078176434

> <JCHEM_PKA_STRONGEST_BASIC>
5.554075836917328

> <JCHEM_POLAR_SURFACE_AREA>
132.47

> <JCHEM_REFRACTIVITY>
109.77619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE

$$$$