157922
  -OEChem-10051719273D

 21 20  0     0  0  0  0  0  0999 V2000
    2.9398    0.7481   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.3699    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.4185    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -0.0398   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5208    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.4713    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.1467    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -0.8053   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.2090    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.2574   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.1704   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.1544    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    1.1185   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.0996    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -1.4218   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -1.4445    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    0.4938    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1293   -0.6810   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.1169   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.3378   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.3340    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)CCC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3

> <INCHI_KEY>
YUUAYBAIHCDHHD-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8722124963864074

> <JCHEM_AVERAGE_POLARIZABILITY>
14.546989368709983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-amino-4-oxopentanoate

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-0.8470932313333333

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.15916702473912

> <JCHEM_PKA_STRONGEST_BASIC>
7.834133918335162

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
35.216899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$