17754162
  -OEChem-10051719463D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.1416   -0.6221    0.3720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.4078   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.2360    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.0376    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    1.7390   -0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    1.2918    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.3841    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.0951   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.8458    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.1820   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.5449   -0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9619    1.3244    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -0.8791   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.9005   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    1.4056    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   -0.7978   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    0.3446    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.0883   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.5310   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.9252    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.3498    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.7198   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    2.1588    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -1.7746   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -1.2251   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.3669   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    2.2951    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -1.6240   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008    0.4079    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    2.6809   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
GCZVEKLTOLTWLM-VIFPVBQESA-N

> <FORMULA>
C10H13NO5S

> <MOLECULAR_WEIGHT>
259.279

> <EXACT_MASS>
259.051443221

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.026426516863937266

> <JCHEM_AVERAGE_POLARIZABILITY>
24.47230662535937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(phenylmethanesulfonyloxy)propanoic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.0749520112491426

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5307609020768458

> <JCHEM_PKA_STRONGEST_BASIC>
8.566275153632553

> <JCHEM_POLAR_SURFACE_AREA>
106.69

> <JCHEM_REFRACTIVITY>
59.529900000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$