176
  Mrv0541 02231214292D          

 22 22  0  0  0  0            999 V2000
    3.4115    3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.0938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  3  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2705

> <DATABASE_NAME>
t3db

> <SMILES>
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F

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

> <INCHI_KEY>
CJOFXWAVKWHTFT-UHFFFAOYSA-N

> <FORMULA>
C15H21F3N2O2

> <MOLECULAR_WEIGHT>
318.3346

> <EXACT_MASS>
318.155512541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44223060664697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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>
9.163029545122631

> <JCHEM_POLAR_SURFACE_AREA>
56.84

> <JCHEM_REFRACTIVITY>
79.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luvox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2705

> <NAME>
Fluvoxamine

> <CAS>
54739-18-3

> <SYNONYMS>
Dumirox; Faverin; Fevarin; Floxyfral; Fluvoxamina; Fluvoxamine maleate; Fluvoxamine-CR; Fluvoxaminum; Luvox; Maveral

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Anti-Anxiety Agent; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

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