MQU
  Mrv0541 02241213562D          

 22 24  0  0  0  0            999 V2000
   -0.5171    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -3.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -3.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -2.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08203

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
MQTGHZCEDQNMOZ-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O2

> <MOLECULAR_WEIGHT>
301.3437

> <EXACT_MASS>
301.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39465396501182326

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47671931534825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3287082943333337

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77345004035409

> <JCHEM_PKA_STRONGEST_BASIC>
5.981319742020313

> <JCHEM_POLAR_SURFACE_AREA>
101.21

> <JCHEM_REFRACTIVITY>
86.20120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE

$$$$