1137
  -OEChem-10051720093D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.4735    1.5145   -0.6624 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -0.2899   -0.3116 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.0977    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    0.5541    0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    0.6274   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.7149   -0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.0234   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    1.1958    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.5508    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    1.2186    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.7536    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.8795    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.0977   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.6361    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.2179    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    1.7110    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.7877   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -2.1838    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.6136    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -2.7481    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.1323   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    0.5318    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    0.6095   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCOP(O)(O)=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)

> <INCHI_KEY>
OCYMERZCMYJQQO-UHFFFAOYSA-N

> <FORMULA>
C6H10NO4PS

> <MOLECULAR_WEIGHT>
223.187

> <EXACT_MASS>
223.006815015

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8017464379331598

> <JCHEM_AVERAGE_POLARIZABILITY>
19.249996362453032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5138435736709189

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.694128920504482

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6125248307260023

> <JCHEM_PKA_STRONGEST_BASIC>
2.575390139930011

> <JCHEM_POLAR_SURFACE_AREA>
79.64999999999999

> <JCHEM_REFRACTIVITY>
48.1962

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$