446676
  -OEChem-10051721213D

 39 39  0     1  0  0  0  0  0999 V2000
    2.0446   -0.6207    1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -1.2957   -0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.8143   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.6637   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    0.9307    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.7525   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -0.3630    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    2.2112    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.4223   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7124   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.7208    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.9913    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4240   -2.6634   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -2.5998   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.3904    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.9683   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    2.1325   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.6071    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.7026    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.4213   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    3.3646    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.8079    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.1143   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    3.0230    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    1.4236    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -2.3471   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.0895   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.0535   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5825   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -0.7849    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -2.1555    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.5864    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -3.6898   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -2.4041   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -2.8150    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -3.3390   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -1.0358   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.4303   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.7226   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08476

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CCCCCCCCCCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
CQZLEYBEPASILI-NSHDSACASA-N

> <FORMULA>
C12H24N2O

> <MOLECULAR_WEIGHT>
212.3318

> <EXACT_MASS>
212.1888634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9649631417676428

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19521070917604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-azacyclotridecan-2-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.998992304333333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929752342929376

> <JCHEM_PKA_STRONGEST_BASIC>
8.439983505877667

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
62.2156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$