3485
  -OEChem-10051720123D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.5643   -1.1122   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.1006   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.0930    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.9464   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.9357   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    0.1137    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    0.1241    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.5383    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.5968   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.5620   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.6128    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.5575   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    1.6015    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.6932    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.7209    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03266

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <INCHI_KEY>
SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.128749806470329e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328500569502335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedial

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.271146807

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45982467907119

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23793145542427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64356059914952

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$