Mrv1572004191619522D          

 36 36  0  0  0  0            999 V2000
    0.0000   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.8578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0625   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -5.0012    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.0012    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  4  15  -1  18  -1  35   1  36   1
M  END
> <DATABASE_ID>
DBSALT001890

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7.2Na/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*+1/p-2/t12-,13-;;/m0../s1

> <INCHI_KEY>
FSDMNNPYPVJNAT-NJHZPMQHSA-L

> <FORMULA>
C20H21N7Na2O7

> <MOLECULAR_WEIGHT>
517.41

> <EXACT_MASS>
517.1297846

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.534044622067356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-2.6744360693430935

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.208491943283065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4734158052230995

> <JCHEM_PKA_STRONGEST_BASIC>
2.8074685991052557

> <JCHEM_POLAR_SURFACE_AREA>
221.21000000000004

> <JCHEM_REFRACTIVITY>
148.1362

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001890

> <NAME>
Levoleucovorin disodium

> <DRUG_DRUGBANK_ID>
DB11596

> <DRUG_NAME>
Levoleucovorin

> <CAS_NUMBER>
1141892-29-6

> <UNII>
5TXQ76K65T

$$$$