6918336
  -OEChem-10061700053D

 47 49  0     1  0  0  0  0  0999 V2000
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    2.2406    3.5952    0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.9702   -2.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.4268   -1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.5295   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1140    2.0406   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.2744    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    2.6685    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    2.1239    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    0.0192   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    1.1197   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.5758   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    2.1905    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.0669   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.6815    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.5924   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.1825    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.4689   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    1.1459    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7555    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -3.1421   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -0.9766   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    0.6382    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -0.4232   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.2929    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -3.6794   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -3.2547    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.0071   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.2615   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    2.5618   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    0.7941    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.6473    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.5434   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.6128    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.6701   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    1.7147    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.9521   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    1.9925    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.3002   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -1.0122    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -3.4848   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -1.8086   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3730    1.0833    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.9619    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -4.4278   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -3.6717   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
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 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@@H](CSC1=CC=CC=C1)CC(=O)C1=CC=C(C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1

> <INCHI_KEY>
JXAGDPXECXQWBC-LJQANCHMSA-N

> <FORMULA>
C23H19ClO3S

> <MOLECULAR_WEIGHT>
410.91

> <EXACT_MASS>
410.0743433

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51787507715685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{4'-chloro-[1,1'-biphenyl]-4-yl}-4-oxo-2-[(phenylsulfanyl)methyl]butanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.885503300333334

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.555412679038355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.181921429682295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.459900858916866

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
114.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C23H19clO3S

> <JCHEM_VEBER_RULE>
0

$$$$