FE1
  Mrv0541 02241213382D          

 33 36  0  0  0  0            999 V2000
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   -1.9470   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    1.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -0.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07765

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

> <INCHI_KEY>
UKCFUFHREWUXJJ-UHFFFAOYSA-N

> <FORMULA>
C22H26N8O3

> <MOLECULAR_WEIGHT>
450.4936

> <EXACT_MASS>
450.212786738

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.926353920417464e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.889940341358795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.7469502013333338

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.65796136426223

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865532004674499

> <JCHEM_PKA_STRONGEST_BASIC>
1.815327198815156

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
125.8896

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

$$$$