177
  Mrv0541 02241213022D          

 35 37  0  0  0  0            999 V2000
   -2.0300    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    1.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    1.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.7339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4872    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -1.3286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -3.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10  9  1  6  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  1  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06869

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=C(OCC(=O)NCC)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1

> <INCHI_KEY>
BMHVHOJXEQTIEA-SIKLNZKXSA-N

> <FORMULA>
C24H35ClN4O4

> <MOLECULAR_WEIGHT>
479.012

> <EXACT_MASS>
478.234683335

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9393588833352025

> <JCHEM_AVERAGE_POLARIZABILITY>
51.304613342416744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7540152743333337

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.552379814507072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.906126567908

> <JCHEM_PKA_STRONGEST_BASIC>
8.190064392638195

> <JCHEM_POLAR_SURFACE_AREA>
113.76000000000002

> <JCHEM_REFRACTIVITY>
126.63179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE

$$$$