6923772
  -OEChem-10051722403D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.3438   -0.9369    0.0996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.7735   -0.9842 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8317   -2.3070    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    3.2703   -0.5648 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3631    0.8935   -0.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5404    2.3397    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.4282   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.0336    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.4568   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.9074    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -1.5189    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.8819   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    0.4822    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -0.4127    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    0.8645   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    2.6564    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    2.5131    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    0.2984    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.0529    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    4.2478   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    3.1270   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442    3.1698   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8230   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.5767    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593   -1.5781   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    0.8505    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB12098

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC[C@@H](CC(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1

> <INCHI_KEY>
KPYSYYIEGFHWSV-MRVPVSSYSA-N

> <FORMULA>
C10H12ClNO2

> <MOLECULAR_WEIGHT>
213.66

> <EXACT_MASS>
213.0556563

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.12401621026519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-amino-3-(4-chlorophenyl)butanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.7824002601230235

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88689479330878

> <JCHEM_PKA_STRONGEST_BASIC>
9.792014945506153

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
54.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apo-baclofen

> <JCHEM_VEBER_RULE>
0

$$$$