Mrv1909 11191914422D          

 32 34  0  0  0  0            999 V2000
   -3.9296   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3585    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 31  1  2  0  0  0  0
 31  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 29  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 21 19  1  1  0  0  0
 27 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02031

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1

> <INCHI_KEY>
MSTNYGQPCMXVAQ-RYUDHWBXSA-N

> <FORMULA>
C19H23N7O6

> <MOLECULAR_WEIGHT>
445.4292

> <EXACT_MASS>
445.170981503

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.460829792361615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-1.8748749859774951

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.202983687407362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4640357210172774

> <JCHEM_PKA_STRONGEST_BASIC>
2.784630526777206

> <JCHEM_POLAR_SURFACE_AREA>
207.27

> <JCHEM_REFRACTIVITY>
121.58659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydropteroylglutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02031

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-5,6,7,8-tetrahydrofolic acid

> <SYNONYMS>
(6S)-5,6,7,8-tetrahydrofolate; (6S)-5,6,7,8-tetrahydropteroylglutamate; (6S)-H4folate; (6S)-tetrahydrofolate; (6S)-Tetrahydrofolic acid; (6S)-THFA

$$$$