
  Mrv0541 02231218542D          

 32 34  0  0  1  0            999 V2000
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   -3.6963   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -0.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -0.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7307    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2465    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    2.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01056

> <DATABASE_NAME>
hmdb

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

> <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_AVERAGE_POLARIZABILITY>
44.37711099384656

> <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>
-1.61

> <JCHEM_LOGP>
-2.0738296215596437

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.269307514688439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1603878971234978

> <JCHEM_PKA_STRONGEST_BASIC>
3.682468887500868

> <JCHEM_POLAR_SURFACE_AREA>
207.59999999999997

> <JCHEM_REFRACTIVITY>
121.19139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01056

> <GENERIC_NAME>
Dihydrofolic acid

> <SYNONYMS>
7,8-Dihydro-L-folic acid; 7,8-Dihydrofolate; 7,8-Dihydrofolic acid; 7,8-Dihydropteroylglutamate; Dihydrofolate; H2PteGlu; H2PteGlu1; L-N-[p-[[(2-Amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-Glutamic acid; N-(4-(((2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(4-{[(2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-(7,8-Dihydropteroyl)-L-glutamic acid; N-[4-[[(2-Amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-Glutamic acid; N-[4-[[(2-Amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-Glutamic acid; Vitamin B9

$$$$
