Mrv1909 02072016342D          

 13 11  0  0  0  0            999 V2000
   -3.2483    0.3972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.8681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -1.4113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  2  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
  5  6  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <DATABASE_ID>
DBSALT001006

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]CC=C.OC([O-])=O.ClCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO.C3H7N.CH2O3/c4-1-3-2-5-3;1-2-3-4;2-1(3)4/h3H,1-2H2;2H,1,3-4H2;(H2,2,3,4)

> <INCHI_KEY>
PADGNZFOVSZIKZ-UHFFFAOYSA-N

> <FORMULA>
C7H14ClNO4

> <MOLECULAR_WEIGHT>
211.64

> <EXACT_MASS>
211.0611356

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.495773143474118e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.325668945290106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloromethyl)oxirane prop-2-en-1-aminium hydrogen carbonate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.6772814056666667

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187369150675658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
20.057

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001006

> <NAME>
Sevelamer carbonate

> <DRUG_DRUGBANK_ID>
DB00658

> <DRUG_NAME>
Sevelamer

> <CAS_NUMBER>
845273-93-0

> <UNII>
9YCX42I8IU

$$$$