Mrv1572004191618322D          

 40 36  0  0  0  0            999 V2000
    1.9859   -2.4100    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.1786    3.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -2.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8201   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -2.4100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -3.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390   -3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    1.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029    2.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    1.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -0.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0007   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4 33  2  0  0  0  0
  5 37  1  0  0  0  0
  6 37  2  0  0  0  0
  7 40  1  0  0  0  0
  8 40  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 24  1  0  0  0  0
 17 26  2  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 26  1  0  0  0  0
 20 33  1  0  0  0  0
 36 20  1  6  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  3   1   2   5  -1   7  -1
M  END
> <DATABASE_ID>
DBSALT001441

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.[Ca++].NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7.Ca.5H2O/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);;5*1H2/q;+2;;;;;/p-2/t12?,13-;;;;;;/m0....../s1

> <INCHI_KEY>
NPPBLUASYYNAIG-ZIGBGYJWSA-L

> <FORMULA>
C20H31CaN7O12

> <MOLECULAR_WEIGHT>
601.583

> <EXACT_MASS>
601.1656604

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
44.14326231378838

> <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-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate pentahydrate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-2.6744360693430935

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2084919432830645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4734158052231017

> <JCHEM_PKA_STRONGEST_BASIC>
2.807468599105256

> <JCHEM_POLAR_SURFACE_AREA>
221.21

> <JCHEM_REFRACTIVITY>
148.1362

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001441

> <NAME>
Leucovorin calcium pentahydrate

> <DRUG_DRUGBANK_ID>
DB00650

> <DRUG_NAME>
Leucovorin

> <CAS_NUMBER>
6035-45-6

> <UNII>
R3W57OBQ5W

$$$$