15991588
  -OEChem-10051721193D

 53 57  0     1  0  0  0  0  0999 V2000
    1.4035   -1.1440   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    2.7144   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    3.3923   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -2.1824    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -2.7043    0.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -1.0383    1.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -2.3618   -0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3912   -3.2888   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -2.0779    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -2.7403   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.7884    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.4597    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -0.7827   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -0.1308    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    0.4975   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    0.4232    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -1.6159   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.1725    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -2.2756    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.7925   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.8114    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    2.1300   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -0.0360   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.2463   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    2.0217    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    0.3523    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    2.3916    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    1.5586    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    2.2832   -1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    4.3323    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -2.8456    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -4.3119   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -3.2981   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.8414    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -1.0871    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -1.9543   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -3.5353   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    0.1969   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    1.0628    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.5537   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.4549    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -3.0020    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -1.9123   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    2.6885    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   -0.2833   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254    3.3305    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    1.8472    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.9903   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    3.1433   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.4993   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    4.0023    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    5.2910    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    4.4693    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 24  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPTQSRGSSJRBKJ-LJQANCHMSA-N/SDF?record_type=3d

> <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

$$$$