16U
  Mrv0541 02241213022D          

 24 25  0  0  0  0            999 V2000
   -2.0375    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0311   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06868

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1

> <INCHI_KEY>
PQUULPKGCNPPBX-INIZCTEOSA-N

> <FORMULA>
C18H25ClN2O2

> <MOLECULAR_WEIGHT>
336.856

> <EXACT_MASS>
336.160455761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.826170122086474e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46528387540814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.1347443850000007

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27077973282693

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8139185026132789

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.144

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide

$$$$