Mrv1909 11282121112D          

 35 35  0  0  0  0            999 V2000
   -3.5723   -1.4437    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
   -2.8578   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.2687    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
   -5.7157   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    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
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.2687    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
    3.5723    2.6812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.2752    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.7901    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  4  29  -1  33  -1  34   1  35   1
M  END
> <DATABASE_ID>
DBSALT000115

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1

> <INCHI_KEY>
DASQOOZCTWOQPA-GXKRWWSZSA-L

> <FORMULA>
C20H20N8Na2O5

> <MOLECULAR_WEIGHT>
498.411

> <EXACT_MASS>
498.13520434

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4163477685247878

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27068007829115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.23645686611425085

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.111652490814763

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26083500356707

> <JCHEM_PKA_STRONGEST_BASIC>
1.7988268653333999

> <JCHEM_POLAR_SURFACE_AREA>
216.2

> <JCHEM_REFRACTIVITY>
140.885

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methotrexate sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000115

> <NAME>
Methotrexate sodium

> <DRUG_DRUGBANK_ID>
DB00563

> <DRUG_NAME>
Methotrexate

> <CAS_NUMBER>
7413-34-5

> <UNII>
3IG1E710ZN

$$$$