160784
  -OEChem-04122109313D

 32 31  0     0  0  0  0  0  0999 V2000
   -0.2716    0.3736    0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.7036    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.4344   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    1.5305    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    0.1724   -0.0135 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.8335   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.6963    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.2446   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -0.6920   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -0.2377   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.4825    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.3245    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.5398    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    0.3072   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    1.4613   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    1.4878    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1140    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -0.9826    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -1.6067    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    1.8604   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.7564    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.8516    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -0.0970   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -1.5863   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -1.0024   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -0.8683    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -0.8660   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    0.9195    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.0107   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -1.1574   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1994    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195    0.1266   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  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
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 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
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DBMET03338

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CCOC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1

> <INCHI_KEY>
JQLBLDAELQDYMK-UHFFFAOYSA-O

> <FORMULA>
C9H18NO4

> <MOLECULAR_WEIGHT>
204.245

> <EXACT_MASS>
204.123034484

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999245279194855

> <JCHEM_AVERAGE_POLARIZABILITY>
21.693991522990686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(3-carboxypropanoyl)oxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-4.396281005471745

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.122180899445007

> <JCHEM_PKA_STRONGEST_BASIC>
-7.052943160160246

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
62.238800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinylmonocholine

> <JCHEM_VEBER_RULE>
0

$$$$