253
  Mrv0541 02241213052D          

 25 28  0  0  0  0            999 V2000
   -3.6390    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -2.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 18  2  0  0  0  0
 11 10  1  0  0  0  0
 12 20  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 15 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 25  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06932

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC=C3C(N)=NC4=C(C)C(N)=CC=C4C3=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)

> <INCHI_KEY>
NVINUNQBDNEMSY-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2

> <MOLECULAR_WEIGHT>
334.3718

> <EXACT_MASS>
334.14297584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08269847163856746

> <JCHEM_AVERAGE_POLARIZABILITY>
36.388517538584615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-6-methyl-8,12-diazatetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-5,9-diamine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.4127163633333337

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.956235098779239

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
98.0327

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine

$$$$