24967599
  -OEChem-05201910313D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.5587   -0.1584    2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    1.5640   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    1.1648   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.7571   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    0.5121    0.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.0469   -0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    2.8613   -0.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -0.7496   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1531   -0.0213   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.0093   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -0.0948    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.9597   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.4780   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    0.6277   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.3979   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.8624   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -3.2478   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.5627   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.9432    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    1.4668   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.2154    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.7505   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -0.5263   -2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.0177   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.0275   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.5553   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    0.9293    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -3.3035    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -4.1039   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -3.3238   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -1.9128    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    2.3586   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.1406    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    3.6701   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    2.9948   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=C(C(N)=CC=C2)C(=O)N1C1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)

> <INCHI_KEY>
RSNPAKAFCAAMBH-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O3

> <MOLECULAR_WEIGHT>
286.291

> <EXACT_MASS>
286.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.194386880630766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-amino-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)piperidine-2,6-dione

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.08320113499999993

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.812535593591445

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.60763853787125

> <JCHEM_PKA_STRONGEST_BASIC>
5.392472076308759

> <JCHEM_POLAR_SURFACE_AREA>
104.85999999999999

> <JCHEM_REFRACTIVITY>
77.1003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$