Mrv1909 01132120242D          

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M  END
> <DATABASE_ID>
DBSALT003140

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.NC(CO)(CO)CO.NC1=NC2=C(C(CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6.2C4H11NO3/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;2*5-4(1-6,2-7)3-8/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2/t13-;;/m0../s1

> <INCHI_KEY>
HNJZWVKZQZMXHP-GXKRWWSZSA-N

> <FORMULA>
C28H43N7O12

> <MOLECULAR_WEIGHT>
669.689

> <EXACT_MASS>
669.296969853

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0616480101942003

> <JCHEM_AVERAGE_POLARIZABILITY>
42.858722358243895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid; bis(2-amino-2-(hydroxymethyl)propane-1,3-diol)

> <JCHEM_LOGP>
0.43034245937396853

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1852302912613615

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5342195499567444

> <JCHEM_PKA_STRONGEST_BASIC>
2.9722583836568313

> <JCHEM_POLAR_SURFACE_AREA>
186.97

> <JCHEM_REFRACTIVITY>
109.88299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003140

> <NAME>
Pemetrexed ditromethamine

> <DRUG_DRUGBANK_ID>
DB00642

> <DRUG_NAME>
Pemetrexed

> <CAS_NUMBER>
1645228-03-0

> <UNII>
HU11J9IK8F

$$$$