5287850
  -OEChem-10051720053D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.2648   -1.8302   -0.8883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.9854    0.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.9939   -1.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.2284    0.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3271   -0.0610    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.0500    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.5753   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.9555   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.2447    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.1545    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -1.2346   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    1.1647   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -0.0299   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.2175    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -0.8581    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.8716    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.6437   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -2.4015    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.1882    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    2.0912    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.1646   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    2.1028   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0220   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.8579   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    2.7426   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

> <INCHI_KEY>
ZUEBVBPVXLQMQR-SECBINFHSA-N

> <FORMULA>
C10H12O2S

> <MOLECULAR_WEIGHT>
196.266

> <EXACT_MASS>
196.055800318

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964450242479702

> <JCHEM_AVERAGE_POLARIZABILITY>
20.600931774394077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzyl-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.569147288

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17606000938367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.627278066857966

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$