Mrv1572004191618352D          

 35 36  0  0  0  0            999 V2000
   -3.2167   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3583    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6458    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.9292    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  6  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15 28  1  0  0  0  0
 16  8  1  0  0  0  0
 17 30  1  0  0  0  0
 18  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 17  2  0  0  0  0
 24  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26 14  1  0  0  0  0
 27 34  1  0  0  0  0
 28 33  2  0  0  0  0
 29 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 33 29  1  0  0  0  0
 34 29  2  0  0  0  0
  7  3  2  0  0  0  0
 16 11  1  0  0  0  0
 27 15  2  0  0  0  0
M  CHG  3  31  -1  32  -1  35   2
M  END
> <DATABASE_ID>
DBSALT000342

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].NC1=NC2=C(N(C=O)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/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1

> <INCHI_KEY>
KVUAALJSMIVURS-ZEDZUCNESA-L

> <FORMULA>
C20H21CaN7O7

> <MOLECULAR_WEIGHT>
511.508

> <EXACT_MASS>
511.1128369

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.512941091835344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-1.7612904114233094

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3340828075683655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1441397942592415

> <JCHEM_PKA_STRONGEST_BASIC>
3.6569277303932406

> <JCHEM_POLAR_SURFACE_AREA>
225.76

> <JCHEM_REFRACTIVITY>
142.66099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium (2S)-2-[(4-{[(2-amino-5-formyl-4-hydroxy-7,8-dihydro-6H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000342

> <NAME>
Leucovorin calcium

> <DRUG_DRUGBANK_ID>
DB00650

> <DRUG_NAME>
Leucovorin

> <CAS_NUMBER>
1492-18-8

> <UNII>
RPR1R4C0P4

$$$$