GA0
  Mrv0541 02241213402D          

 29 31  0  0  0  0            999 V2000
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   -3.1045    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    0.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9610    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7736    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9515   -1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -4.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0684   -4.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 28  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07813

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)CN)C(=O)N1CCC[C@@]1([H])C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1

> <INCHI_KEY>
KCELZXZDIUJGNM-GUYCJALGSA-N

> <FORMULA>
C20H24N4O3

> <MOLECULAR_WEIGHT>
368.4296

> <EXACT_MASS>
368.184840654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.87336218126539

> <JCHEM_AVERAGE_POLARIZABILITY>
39.456509966357686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.4759306803333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.295730902054919

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48684418008442

> <JCHEM_PKA_STRONGEST_BASIC>
7.838644344381624

> <JCHEM_POLAR_SURFACE_AREA>
104.53

> <JCHEM_REFRACTIVITY>
103.01480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE

$$$$