VPU
  Mrv0541 02241214162D          

 32 33  0  0  0  0            999 V2000
   -4.5894    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3025    1.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0170    1.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.8728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4119    2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8409    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -2.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    0.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    2.0442    0.0000 H   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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  6  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  1  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08704

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

> <INCHI_KEY>
NUNQIQQEEPOGDJ-JDOAOKHLSA-N

> <FORMULA>
C18H25N3O7

> <MOLECULAR_WEIGHT>
395.407

> <EXACT_MASS>
395.169250169

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.220223288714844e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80260230904242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5833698569999997

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404087065172341

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.810289931599689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9252183416063932

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
98.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate

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