10518
  -OEChem-10051719343D

 36 37  0     0  0  0  0  0  0999 V2000
    0.3212   -0.2391    2.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.3599   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -2.0939   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1438    0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.3622   -1.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.6969    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.3385   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.0685   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.8784    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    2.1367    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -1.5121   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -0.1208    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.2451   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.0202   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.2508    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.6147   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    2.5149    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.2574   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.0294   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.6393   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -2.9366   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -1.7985    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    2.2763    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    2.8676   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -2.2456    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.6146   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -0.0228    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -0.0285    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    2.2590    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    1.9429   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.8773   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    1.8710    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    2.4823    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    3.5410    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.7885    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.4291   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
PAZQYDJGLKSCSI-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42036874865065393

> <JCHEM_AVERAGE_POLARIZABILITY>
25.875294697164197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9130831926666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.806314442929297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14007807750226

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
66.2527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$