ZAH
  Mrv0541 02231217222D          

 25 26  0  0  0  0            999 V2000
   -3.0720   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4525    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    0.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7178    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04033

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

> <INCHI_KEY>
RSSOZTMMMIWOJB-AAEUAGOBSA-N

> <FORMULA>
C16H20N2O5

> <MOLECULAR_WEIGHT>
320.3404

> <EXACT_MASS>
320.13722176

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995768812695268

> <JCHEM_AVERAGE_POLARIZABILITY>
32.819456417834076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.320046122

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.45103118808026

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6270093740791585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425919783463403

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
81.16380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04033

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Ala Prolinal

$$$$