ZPR
  Mrv0541 02231217002D          

 26 28  0  0  0  0            999 V2000
    2.3695    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.0282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0369   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.8103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  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  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03535

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1

> <INCHI_KEY>
ORZXYSPOAVJYRU-HOTGVXAUSA-N

> <FORMULA>
C18H22N2O4

> <MOLECULAR_WEIGHT>
330.3783

> <EXACT_MASS>
330.157957202

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.104898971336938e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44800533731451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4340954473333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.316522977459346

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.9550698580118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.966001816223756

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
87.92750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03535

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Pro-Prolinal

$$$$