Mrv1652305221717552D          

 31 32  0  0  0  0            999 V2000
   -4.5814    0.3921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    1.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -0.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5157   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  2  0  0  0  0
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  9 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
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 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002395

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCS(O)(=O)=O.COC1=CC=C(OC)C(CC2=CN=C3N=C(N)N=C(N)C3=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2.C2H6O4S/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16;3-1-2-7(4,5)6/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22);3H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
IOEMETRLOWNXGW-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O6S

> <MOLECULAR_WEIGHT>
451.5

> <EXACT_MASS>
451.152554719

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17325472029491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyethane-1-sulfonic acid; 6-[(2,5-dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4376591946666664

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.064832719703016

> <JCHEM_PKA_STRONGEST_BASIC>
2.6556569522820848

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
95.5815

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piritrexim; sodium isethionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002395

> <NAME>
Piritrexim isethionate

> <DRUG_DRUGBANK_ID>
DB03695

> <DRUG_NAME>
Piritrexim

> <CAS_NUMBER>
79483-69-5

> <UNII>
V77I71FH72

$$$$