GPI
  Mrv0541 02231215512D          

 27 28  0  0  0  0            999 V2000
   -0.3541    0.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1077   -0.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  1  0  0  0
  1 27  1  6  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01951

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)C(=O)C(C)(C)CC)C(=O)OCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1

> <INCHI_KEY>
OQAHHWOPVDDWHD-INIZCTEOSA-N

> <FORMULA>
C20H28N2O4

> <MOLECULAR_WEIGHT>
360.4473

> <EXACT_MASS>
360.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008525455239780478

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4479422175513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.4320502423333337

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.934436009839176

> <JCHEM_POLAR_SURFACE_AREA>
76.57000000000001

> <JCHEM_REFRACTIVITY>
97.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01951

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gpi-1046

$$$$