PFH
  Mrv0541 02241214032D          

 31 35  0  0  0  0            999 V2000
   -0.3099   -4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -3.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -4.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -4.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -3.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    0.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0212    0.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 27  2  0  0  0  0
  5 23  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  1  0  0  0
 21 31  1  6  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08389

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN(C1)C1=NC=NC2=CC(OC)=C(OC)C=C12)OC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1

> <INCHI_KEY>
UPTQSRGSSJRBKJ-LJQANCHMSA-N

> <FORMULA>
C24H23N3O3

> <MOLECULAR_WEIGHT>
401.4577

> <EXACT_MASS>
401.173941617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.052929575350068335

> <JCHEM_AVERAGE_POLARIZABILITY>
43.905232735724624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.393949625000002

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.365383576117744

> <JCHEM_POLAR_SURFACE_AREA>
56.71000000000001

> <JCHEM_REFRACTIVITY>
116.03800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

$$$$