CXA
  Mrv0541 02231216372D          

 17 17  0  0  0  0            999 V2000
   -1.0250   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.3071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03012

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03012

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanine-N-Sulfonamide

$$$$