Mrv1572003291620422D          

 33 33  0  0  0  0            999 V2000
   -1.0141    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    2.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    1.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3764    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2758    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -0.3469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1307   -1.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.5844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -0.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -2.3754    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3764   -0.3677    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  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  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
 14 31  2  0  0  0  0
M  CHG  4  25  -1  28  -1  32   1  33   1
M  END
> <DATABASE_ID>
DBSALT000846

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1

> <INCHI_KEY>
NYDXNILOWQXUOF-GXKRWWSZSA-L

> <FORMULA>
C20H19N5Na2O6

> <MOLECULAR_WEIGHT>
471.381

> <EXACT_MASS>
471.11307191

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.426659105236695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.4881234539999992

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.136113685602989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.341115023384981

> <JCHEM_PKA_STRONGEST_BASIC>
0.8122353493685814

> <JCHEM_POLAR_SURFACE_AREA>
192.63

> <JCHEM_REFRACTIVITY>
131.1238

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium pemetrexed(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000846

> <NAME>
Pemetrexed disodium

> <DRUG_DRUGBANK_ID>
DB00642

> <DRUG_NAME>
Pemetrexed

> <CAS_NUMBER>
150399-23-8

> <UNII>
2PKU919BA9

$$$$