202
  Mrv1909 04122113312D          

 14 13  0  0  0  0            999 V2000
   -2.5007   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DBMET03338

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03338

> <NAME>
Succinylmonocholine

> <UNII>
FU8UCR633Q

$$$$