Mrv2304 09132321212D          

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M  END
> <DATABASE_ID>
DBSALT003431

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(C)(N)C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N1CCC2(CN(C3=C2C=CC=C3)S(C)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N4O5S.CH4O3S/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;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1

> <INCHI_KEY>
DUGMCDWNXXFHDE-VZYDHVRKSA-N

> <FORMULA>
C28H40N4O8S2

> <MOLECULAR_WEIGHT>
624.77

> <EXACT_MASS>
624.228756612

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8629823624776005

> <JCHEM_AVERAGE_POLARIZABILITY>
56.61215408844909

> <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; methanesulfonic acid

> <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 mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003431

> <NAME>
Ibutamoren mesylate

> <DRUG_DRUGBANK_ID>
DB18214

> <DRUG_NAME>
Ibutamoren

> <CAS_NUMBER>
159752-10-0

> <UNII>
R90JB6QJ2B

$$$$