Mrv0541 07221312512D          

 10 10  0  0  0  0            999 V2000
   -0.9723    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00918

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)

> <INCHI_KEY>
VIWZVFVJPXTXPA-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8904120638700156

> <JCHEM_AVERAGE_POLARIZABILITY>
14.165507721152254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(morpholin-4-yl)acetic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.1957954415519012

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8128669576207033

> <JCHEM_PKA_STRONGEST_BASIC>
4.788612564232281

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
35.147200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00918

> <NAME>
N-(2-carboxymethyl)-morpholine

$$$$