Mrv1909 02242118532D          

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    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16620

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CN=C2N=C(N)NC(=O)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1

> <INCHI_KEY>
HLIXOCXUWGDBNP-ZDUSSCGKSA-N

> <FORMULA>
C20H21N7O6

> <MOLECULAR_WEIGHT>
455.431

> <EXACT_MASS>
455.155331424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998380497432404

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60226758011601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <JCHEM_LOGP>
-0.2760732920000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109310405117297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2471915476620024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20032414377538987

> <JCHEM_POLAR_SURFACE_AREA>
200.2

> <JCHEM_REFRACTIVITY>
115.67939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16620

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methopterin

> <SYNONYMS>
10-methylfolic acid; 10-methylpteroylglutamic acid; alpha-Methopterin; Methopterine; Methotrexate related compound C; N10-methylfolic acid; N10-methylpteroylglutamic acid

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