M18
  Mrv0541 02241213542D          

 29 30  0  0  0  0            999 V2000
   -0.4332   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8683    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.6173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  1  0  0  0
  7  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 12  1  0  0  0  0
 11 21  2  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
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08152

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1

> <INCHI_KEY>
ONXGIEJBNQLITK-INIZCTEOSA-N

> <FORMULA>
C20H27ClN2O5

> <MOLECULAR_WEIGHT>
410.892

> <EXACT_MASS>
410.160849691

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.487325482684744e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88327676710736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.6400037783333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.46729327951094

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457538755481318

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050639814706322

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
104.67369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate

$$$$