1AD
  Mrv0541 02241213032D          

 22 23  0  0  0  0            999 V2000
    1.5466    0.3688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341   -0.9008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0946    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8792   -0.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -1.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  9  1  0  0  0  0
  1 20  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  9  1  0  0  0  0
  2 21  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  3  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 22  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06880

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1

> <INCHI_KEY>
RIKCMKYTGBHVSX-IHRRRGAJSA-N

> <FORMULA>
C15H25N3O

> <MOLECULAR_WEIGHT>
263.3785

> <EXACT_MASS>
263.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9557235030260331

> <JCHEM_AVERAGE_POLARIZABILITY>
30.578600006393916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1674657889999989

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.256474075333399

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
76.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

$$$$