Mrv1572010271517252D          

 34 35  0  0  0  0            999 V2000
    5.3991    2.0929    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.6590    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    1.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    2.0929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4993    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    0.8432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628   -0.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -0.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0665   -2.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3628   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2516    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 25  2  0  0  0  0
  4 31  1  0  0  0  0
  5 31  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 14 25  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  3   1   2   4  -1   6  -1
M  END
> <DATABASE_ID>
DBSALT001276

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1

> <INCHI_KEY>
VWBBRFHSPXRJQD-QNTKWALQSA-L

> <FORMULA>
C20H23CaN7O6

> <MOLECULAR_WEIGHT>
497.525

> <EXACT_MASS>
497.1335724

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97118782893191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium (2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-1.872632241674932

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.213036453102578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.482708448720173

> <JCHEM_PKA_STRONGEST_BASIC>
2.8308279831825462

> <JCHEM_POLAR_SURFACE_AREA>
204.14000000000001

> <JCHEM_REFRACTIVITY>
148.3555

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium (2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001276

> <NAME>
Levomefolate calcium

> <DRUG_DRUGBANK_ID>
DB11256

> <DRUG_NAME>
Levomefolic acid

> <CAS_NUMBER>
151533-22-1

> <UNII>
A9R10K3F2F

$$$$