6917808
  -OEChem-12051717083D

 30 29  0     1  0  0  0  0  0999 V2000
    4.6926   -0.2592    0.3245 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.6057    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -1.8267   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -1.2565    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    1.1793    0.5760 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0983   -1.1030    1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -0.6836   -0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    1.3947    0.4681 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.0494   -1.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733    0.9397    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    0.4902   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4768    0.1639   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.6685   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.2286   -0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.5605    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -0.9315    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    0.8386    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    2.0081   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    0.6153   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.2154   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.8925   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.3049   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -0.0239   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    1.3454    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    1.1472    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    2.3760    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -1.6365    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -0.3016    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.8185   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.7455   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DBMET01883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(CCC(=O)NCCS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)

> <INCHI_KEY>
WGXUDTHMEITUBO-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O6S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.057257353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.436197085432184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.559371960691827

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.587815175526723

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9826191083992128

> <JCHEM_PKA_STRONGEST_BASIC>
9.312083141788337

> <JCHEM_POLAR_SURFACE_AREA>
146.79000000000002

> <JCHEM_REFRACTIVITY>
52.6929

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$