56950369
  -OEChem-10051722463D

 36 38  0     0  0  0  0  0  0999 V2000
    2.8717    1.5970   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -1.8560    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    3.8094   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.8730   -0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -0.6719   -0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -2.3572    0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -0.4145   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966    0.6201   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.0605   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.0512    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -1.7382   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.2859    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.8015    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    1.0685    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -0.0214    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.3317    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.2763   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -1.4696    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    2.6484   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -2.0276   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    0.3658   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    1.6631   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    0.5270    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -0.7655   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9787    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.6959    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -2.4742   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.6687   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -2.1401   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -0.6256   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    1.0266   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.7301    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    0.1227    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.1733    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.3492   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -3.3448    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)

> <INCHI_KEY>
ARJKMWXLIHZLQZ-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O4

> <MOLECULAR_WEIGHT>
276.292

> <EXACT_MASS>
276.111007003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.833386843005563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(1-methylcyclopropyl)propyl]-1H,2H,3H,4H,7H-pyrano[2,3-d]pyrimidine-2,4,7-trione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.522108367

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.22875028287367

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.505971978786844

> <JCHEM_PKA_STRONGEST_BASIC>
-5.045654744568404

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
79.98089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(1-methylcyclopropyl)propyl]-1H,3H-pyrano[2,3-d]pyrimidine-2,4,7-trione

> <JCHEM_VEBER_RULE>
0

$$$$