Mrv1572004191619372D          

 42 38  0  0  0  0            999 V2000
   -1.6426   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5005   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6439   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3584   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0716   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0729   -1.6500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.7157    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  6  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28  9  2  0  0  0  0
 29 14  2  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
 12 41  1  1  0  0  0
 13 42  1  1  0  0  0
M  CHG  3  30  -1  32  -1  35   2
M  END
> <DATABASE_ID>
DBSALT001887

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.[Ca++].[H][C@@](CCC([O-])=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C=O)C([O-])=NC(=N)N3)C=C1)C(O)=O

> <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-BWDMFOMUSA-L

> <FORMULA>
C20H31CaN7O12

> <MOLECULAR_WEIGHT>
601.583

> <EXACT_MASS>
601.1656604

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47315912399117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium (4S)-4-carboxy-4-{[4-({[(6S)-5-formyl-2-imino-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanoate pentahydrate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-1.8990740999514533

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.211505716598663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.488972321492061

> <JCHEM_PKA_STRONGEST_BASIC>
2.86982115260856

> <JCHEM_POLAR_SURFACE_AREA>
222.19999999999996

> <JCHEM_REFRACTIVITY>
158.86390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001887

> <NAME>
Levoleucovorin calcium pentahydrate

> <DRUG_DRUGBANK_ID>
DB11596

> <DRUG_NAME>
Levoleucovorin

> <CAS_NUMBER>
419573-16-3

> <UNII>
WA16A5Y52X

$$$$