31508
  -OEChem-10061700273D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.3812    3.1450   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.8988    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    1.7176   -0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.1557    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.4461    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.6798   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.5089   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.5480    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    1.9771   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561    1.9019   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    1.9272    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.9873   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -2.8514    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179   -3.0704   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    0.3627   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -4.0109    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.2747   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.3159    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.1383   -1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.1794    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.0907    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314    0.2545    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -1.4706    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.9544   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    2.9321   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.3824   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.4089    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.0095    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    2.9462    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -2.1907   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -4.0793   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -4.9424    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -3.8584    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -4.1380   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.3111   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.3845    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    0.0690   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852    0.1423    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.0156    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

> <INCHI_KEY>
JTIGKVIOEQASGT-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O

> <MOLECULAR_WEIGHT>
278.355

> <EXACT_MASS>
278.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63349722814576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-4-phenyl-1-(propan-2-yl)-1,2-dihydroquinazolin-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.067088948666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2511957734558403

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
84.45480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arthrex

> <JCHEM_VEBER_RULE>
1

$$$$