6918848
  -OEChem-01232014213D

 43 44  0     1  0  0  0  0  0999 V2000
    1.0018    0.1645    1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    0.3768   -0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1493   -1.3227    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.6663   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -1.1167    0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.8672   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1944    2.0776    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.3935   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    2.4618   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    3.3082    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    0.5321    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.6517    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -1.2383   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.4446   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -1.8065    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -2.3932   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -2.6772   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    0.6205   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    0.0552    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.4013   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -0.1642    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.0088   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -0.2210   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.1635   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    1.8622    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.6997   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    1.6655    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    3.3449    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    3.5852   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    3.1270    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    4.1699    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -0.0186    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.0262   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    0.9582   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -2.0316    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -3.0719   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552   -3.5773   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    0.9246   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.0899    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.5369   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -0.4465    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -1.7253    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440   -0.6854    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  2  0  0  0  0
  3  5  1  0  0  0  0
  3 43  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12707

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LAMIXXKAWNLXOC-INIZCTEOSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

> <INCHI_KEY>
LAMIXXKAWNLXOC-INIZCTEOSA-N

> <FORMULA>
C18H20N2O3

> <MOLECULAR_WEIGHT>
312.369

> <EXACT_MASS>
312.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.634139614238409e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.811632945528444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-[(2S)-3-methyl-2-phenylbutanamido]benzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.1673286096666677

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879419463150438

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.200053345365976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2484501920095585

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.21000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-[(2S)-3-methyl-2-phenylbutanamido]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$