541
  Mrv0541 02241213142D          

 33 36  0  0  0  0            999 V2000
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   -2.9772    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8338    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8338    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7011   -1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957   -2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0986   -3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -2.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07145

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(N1CC[C@](C)(C1=O)C1=CC=C(OCC2=CC(C)=NC3=CC=CC=C23)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1

> <INCHI_KEY>
YDMIPBHQKFOFQW-NSYGIPOTSA-N

> <FORMULA>
C25H27N3O4

> <MOLECULAR_WEIGHT>
433.4996

> <EXACT_MASS>
433.200156367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008273485664375444

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66465551564929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.969321206000002

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.79201097462881

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.723316167865237

> <JCHEM_PKA_STRONGEST_BASIC>
5.016856757276022

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
120.07899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE

$$$$