NBL
  Mrv0541 02231216572D          

 28 29  0  0  0  0            999 V2000
    0.7792   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6497    0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2944    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    0.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 17  1  0  0  0  0
  5 27  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB03456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)OCC1=CC=CC=C1)C(=O)N[C@]1([H])CCN(C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1

> <INCHI_KEY>
IMTUSTXBVIALBC-SJORKVTESA-N

> <FORMULA>
C19H26N4O3

> <MOLECULAR_WEIGHT>
358.4347

> <EXACT_MASS>
358.200490718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.6571710297650404e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.51009869826948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(3R)-1-cyanopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.2021060339999985

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.041162353623362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447687291906128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0635598567953495

> <JCHEM_POLAR_SURFACE_AREA>
94.45999999999998

> <JCHEM_REFRACTIVITY>
98.1144

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03456

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-[(benzyloxy)carbonyl]-n1-[(3S)-1-cyanopyrrolidin-3-yl]-l-leucinamide

$$$$