Mrv1902 03261917302D          

 33 35  0  0  0  0            999 V2000
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 12 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC2)NC(=N)N=C3O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

> <INCHI_KEY>
OZRNSSUDZOLUSN-LBPRGKRZSA-N

> <FORMULA>
C19H21N7O6

> <MOLECULAR_WEIGHT>
443.4133

> <EXACT_MASS>
443.155331439

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37711108028726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.4406278658158485

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.172176004353999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373090355732851

> <JCHEM_PKA_STRONGEST_BASIC>
2.0927104940935304

> <JCHEM_POLAR_SURFACE_AREA>
207.59999999999997

> <JCHEM_REFRACTIVITY>
121.19139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02015

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrofolic Acid

> <PRODUCTS>
Biopar delta-FORTE; EnLyte Extra-LN

$$$$