60937
  -OEChem-10051719303D

 26 26  0     0  0  0  0  0  0999 V2000
    5.3723   -0.1946    0.6321 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    1.1839   -0.9145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.7053    0.0589 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4961    0.1099 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.0053    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    2.2713    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.3184    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.9533   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.3798   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -1.6978    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009    0.1965    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.7920   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.0907    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    0.1887   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.7842    1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.1177   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.1802    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    0.5259    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.5692    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -0.0516   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    0.0978    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.7732    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -3.2811    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.8497   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    1.0238    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.5887   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
DKJJVAGXPKPDRL-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO6P2S

> <MOLECULAR_WEIGHT>
318.608

> <EXACT_MASS>
317.928359441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.408211245523436

> <JCHEM_AVERAGE_POLARIZABILITY>
25.370106515201236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.322081915

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7849774430028382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0278607867781062

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
65.1071

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$