RIN
  Mrv0541 02241214072D          

 16 16  0  0  0  0            999 V2000
    2.5575    0.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6585   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    1.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08476

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-AZACYCLOTRIDECAN-2-ONE

$$$$