37A
  Mrv0541 02241213092D          

 31 34  0  0  0  0            999 V2000
    2.4554    1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3923    1.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    2.4427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2620    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    1.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    2.0694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4655    0.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  1  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  6  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07026

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1

> <INCHI_KEY>
PPLDARNGJSQINK-OKZBNKHCSA-N

> <FORMULA>
C20H21N3O5

> <MOLECULAR_WEIGHT>
383.3978

> <EXACT_MASS>
383.148120797

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000905934922168369

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76828848357256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,7R)-N7-({[1,1'-biphenyl]-4-yl}methyl)-N3-hydroxy-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.5073523066666663

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.410567050076564

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.0427579181292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.102401171856085

> <JCHEM_POLAR_SURFACE_AREA>
100.13000000000001

> <JCHEM_REFRACTIVITY>
99.55500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE

$$$$