Mrv1652312081619112D          

 30 29  0  0  0  0            999 V2000
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   -3.7672    0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -3.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    1.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.7855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    2.2145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3829    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3829   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4454   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000879

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-

> <INCHI_KEY>
LFMYNZPAVPMEGP-PIDGMYBPSA-N

> <FORMULA>
C19H25F3N2O6

> <MOLECULAR_WEIGHT>
434.412

> <EXACT_MASS>
434.166471022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44407444732967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; (E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.7953195803333326

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.863029671335692

> <JCHEM_POLAR_SURFACE_AREA>
56.84

> <JCHEM_REFRACTIVITY>
79.19710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvoxamine; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000879

> <NAME>
Fluvoxamine maleate

> <DRUG_DRUGBANK_ID>
DB00176

> <DRUG_NAME>
Fluvoxamine

> <CAS_NUMBER>
61718-82-9

> <UNII>
5LGN83G74V

$$$$