Mrv2304 09132321192D          

 37 40  0  0  1  0            999 V2000
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    8.0157   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907   -0.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407   -0.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    0.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    1.4623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0157    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    1.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012    3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4447    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4447    2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591    1.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3417    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    0.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4813   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3772   -1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    0.4460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8005   -0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    1.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18214

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N1CCC2(CN(C3=CC=CC=C23)S(C)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1

> <INCHI_KEY>
UMUPQWIGCOZEOY-JOCHJYFZSA-N

> <FORMULA>
C27H36N4O5S

> <MOLECULAR_WEIGHT>
528.67

> <EXACT_MASS>
528.240641449

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8629823624776005

> <JCHEM_AVERAGE_POLARIZABILITY>
56.61215409714896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[(2R)-3-(benzyloxy)-1-{1-methanesulfonyl-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl}-1-oxopropan-2-yl]-2-methylpropanamide

> <JCHEM_LOGP>
0.6844922266666673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.165399502410269

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.890824348439137

> <JCHEM_PKA_STRONGEST_BASIC>
8.341526572917761

> <JCHEM_POLAR_SURFACE_AREA>
122.03999999999999

> <JCHEM_REFRACTIVITY>
141.38510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ibutamoren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18214

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ibutamoren

> <SYNONYMS>
2-amino-n-((r)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide; 2-amino-n-(3-(benzyloxy)-1-(1-methanesulfonyl-1,2-dihydrospiro(indole-3,4'-piperidin)-1'-yl)-1-oxopropan-2-yl)-2-methylpropanamide

> <SALTS>
Ibutamoren mesylate

$$$$