54120
  -OEChem-10051719353D

 28 28  0     1  0  0  0  0  0999 V2000
    1.1464   -2.2716    0.1242 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.4599   -1.1048 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.3623    1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.8866   -2.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.2095    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.4772    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -0.0081   -0.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -2.1454   -0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0878   -0.7582    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -3.2404    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    1.3472   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.9355   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.1083   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    0.1329    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    1.4213   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    1.3207    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    2.1311    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -2.2947   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -3.1577    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -3.1659    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -4.2374    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.4178   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    1.8645   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.8330    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -0.6226    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.5683    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    3.0854    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.2845    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(SC(=O)C1=CC=CS1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
JNYSEDHQJCOWQU-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4S2

> <MOLECULAR_WEIGHT>
273.329

> <EXACT_MASS>
273.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996349569694833

> <JCHEM_AVERAGE_POLARIZABILITY>
25.979941249644828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(thiophene-2-carbonylsulfanyl)propanamido]acetic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.274364078

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.635522438272407

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5625301696580047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.632894759468868

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
64.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$