2'-Deoxysepiapterin.mol
  Mrv0541 02231218292D          

 16 17  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  7 12  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000389

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(=O)C1=NC2=C(NC1)NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

> <INCHI_KEY>
MXQYRFPIGKAGPW-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O2

> <MOLECULAR_WEIGHT>
221.2159

> <EXACT_MASS>
221.091274621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67085397411988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-propanoyl-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.41992956166666645

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.306802597412883

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.932473079447571

> <JCHEM_PKA_STRONGEST_BASIC>
3.1630425968107154

> <JCHEM_POLAR_SURFACE_AREA>
108.93999999999998

> <JCHEM_REFRACTIVITY>
65.9276

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-propanoyl-7,8-dihydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000389

> <GENERIC_NAME>
2'-Deoxysepiapterin

> <SYNONYMS>
2'-Deoxysepiapterin; 2-amino-7,8-dihydro-6-(1-oxopropyl)-4(1H)-Pteridin; 2-amino-7,8-dihydro-6-propionyl-4(3H)-Pteridinone; Deoxysepiapterin; Isosepiapterin

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