46937104
  -OEChem-10051721113D

 43 43  0     1  0  0  0  0  0999 V2000
    6.4451    0.5604    1.2308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    1.4149   -1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.1429    1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    0.6838   -0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    0.9087   -0.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    2.3617    0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.0410   -0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2196   -1.3287   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.6569   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.2390   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    2.4456   -0.2594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5484    1.4290    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.3379    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    3.8488   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -3.2047    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.1152   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    0.9952    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -4.0465    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.9569   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -3.9227    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    1.4836    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.5852    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -0.2490    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -1.8819   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -1.1025   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.2391   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.1820   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -0.7513    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    0.6657    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    4.1437    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    3.9094   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    4.5813   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -3.3091    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.3670   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    2.9249    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.6823   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    2.0859    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -4.7979    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.8597   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -4.5777    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    2.6333    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    1.0973    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    1.0913    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07899

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1

> <INCHI_KEY>
WABWAIGLGFELMI-FZMZJTMJSA-N

> <FORMULA>
C16H21ClN2O3

> <MOLECULAR_WEIGHT>
324.803

> <EXACT_MASS>
324.124070255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.318035078911083e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66327392561723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.463924727666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759385978822893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.395110067906762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9249631830926877

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
84.86120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$