715
  Mrv0541 02231214572D          

 24 27  0  0  1  0            999 V2000
    2.3645   -2.7308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2868

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

> <INCHI_KEY>
AHOUBRCZNHFOSL-YOEHRIQHSA-N

> <FORMULA>
C19H20FNO3

> <MOLECULAR_WEIGHT>
329.3654

> <EXACT_MASS>
329.142721716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.482378819581655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1482486886666656

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774978204323723

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
88.02370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paroxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2868

> <NAME>
Paroxetine

> <CAS>
61869-08-7

> <SYNONYMS>
(-)-(3S,4R)-4-(P-Fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine; (3S-trans)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine; Aropax; Brisdelle; Paroxetina; Paroxetinum; Paxil; Paxil CR; PAXILCR; Pexeva; Sereupin; Seroxat; Seroxat CR

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

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