446382
  -OEChem-10051720073D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0408    1.7110    0.2175 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.5378    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -1.8471   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    2.6622   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    2.1674    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.5109   -0.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.7459    0.9235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.7136   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4463   -1.2938   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.5884   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.7429   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.0455    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.5036   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.3938    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.1553   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.7065    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.5035    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.2640   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.3603   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.3838   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -1.8999    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.8607   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.7427    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    2.0122   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765    1.2142    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    1.1540    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.3635    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -3.1820    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

> <INCHI_KEY>
PHGMHLLGXKQIDY-QMMMGPOBSA-N

> <FORMULA>
C9H12N2O4S

> <MOLECULAR_WEIGHT>
244.268

> <EXACT_MASS>
244.051777572

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998693593923137

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87212134182043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.06455393333333345

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.853978374365848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4379711631157037

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3678648381116396

> <JCHEM_POLAR_SURFACE_AREA>
109.48999999999998

> <JCHEM_REFRACTIVITY>
56.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$