NVC
  Mrv0541 02241214002D          

 28 30  0  0  0  0            999 V2000
   -0.5815    0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5815   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -3.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -3.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7407    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    1.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -0.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  3 27  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  6  0  0  0
 14 28  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08310

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(=O)N1CCC[C@@]1([H])C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

> <INCHI_KEY>
QDDZLTVSNABZIK-ZBFHGGJFSA-N

> <FORMULA>
C19H25N3O4

> <MOLECULAR_WEIGHT>
359.4195

> <EXACT_MASS>
359.184506303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03873915894292057

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86568888223839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-2-butyl-3-oxopropyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.1356180523333337

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394690504502798

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37284308779116915

> <JCHEM_POLAR_SURFACE_AREA>
86.88000000000001

> <JCHEM_REFRACTIVITY>
95.30480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

$$$$