Mrv1652306241614572D          

 35 35  0  0  0  0            999 V2000
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.0937    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -2.6812    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5062    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.6812    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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  6  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 12 35  1  6  0  0  0
M  CHG  4  28  -1  30  -1  33   1  34   1
M  END
> <DATABASE_ID>
DBSALT001918

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@](CCC([O-])=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3[O-])N=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O6.2Na/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);;/q;2*+1/p-2/t12-;;/m1../s1

> <INCHI_KEY>
SWIRFWUEJODNRG-CURYUGHLSA-L

> <FORMULA>
C19H17N7Na2O6

> <MOLECULAR_WEIGHT>
485.368

> <EXACT_MASS>
485.10356986

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.68330443790168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (4R)-4-carboxy-4-[(4-{[(2-imino-4-oxido-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.5034422015741755

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.173099148036262

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373809587710803

> <JCHEM_PKA_STRONGEST_BASIC>
2.0862695919527874

> <JCHEM_POLAR_SURFACE_AREA>
215.64

> <JCHEM_REFRACTIVITY>
143.41310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (4R)-4-carboxy-4-[(4-{[(2-imino-4-oxido-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001918

> <NAME>
Folate sodium

> <DRUG_DRUGBANK_ID>
DB00158

> <DRUG_NAME>
Folic acid

> <CAS_NUMBER>
6484-89-5

> <UNII>
9P9W8GGU78

$$$$