188824
  -OEChem-12072009093D

 34 33  0     1  0  0  0  0  0999 V2000
   -0.3412   -0.5479   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    3.6896   -0.0410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.8321   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.6722    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.6724   -0.0771 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7188    0.6211    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.3397    0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6335   -1.4296    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.5312   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -0.3501   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    1.5969    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    2.4487   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -0.9800    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.9031   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -2.4414   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    1.1316   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    1.2383    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.1457    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.8285    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -2.2663    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   -0.7520    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.1923   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -2.1965   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.9026   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    0.1747   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    0.2839    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.2856   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.4190    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    2.2326    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.3472   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -2.7411   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -1.6266   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -3.1061   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -3.0061    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB15980

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
UFAHZIUFPNSHSL-MRVPVSSYSA-N

> <FORMULA>
C10H19NO4

> <MOLECULAR_WEIGHT>
217.265

> <EXACT_MASS>
217.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015292389456686983

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63068528003837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.7458447908050787

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185139998188834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054133284063387

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
77.2637

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(ammoniomethanimidoyl)amino]pentanoic acid p-isobutylhydratropate

> <JCHEM_VEBER_RULE>
0

$$$$