68888
  -OEChem-02012014583D

 30 29  0     0  0  0  0  0  0999 V2000
   -1.7275   -1.4202   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    1.6160    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.2340   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5807    0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.5739   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5794   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.9269   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.4812   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.4689    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -1.5817    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.1873    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.0837    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.4328   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    2.0932    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.9862   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    2.7569   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    0.5500   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    1.2880   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -0.4708   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.6111    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    1.2258    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.5168    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.7265    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.5296    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.1405    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.0535   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0199    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.0432    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.9327    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    1.8538   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C(=O)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

> <INCHI_KEY>
SRPNQDXRVRCTNK-UHFFFAOYSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.239

> <EXACT_MASS>
187.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944373378333169

> <JCHEM_AVERAGE_POLARIZABILITY>
20.496020760070657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-dimethylpropanamido)butanoic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.9965814146666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.936189544848839

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.747705074298838

> <JCHEM_PKA_STRONGEST_BASIC>
-0.863845042807887

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.604

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$