Mrv1909 09202120502D          

 29 30  0  0  0  0            999 V2000
    3.1409   -0.0185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -0.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    0.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1012   -0.8557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8051   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -1.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    1.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  6  0  0  0
  7 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000890

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]1(CNCCO1)[C@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1

> <INCHI_KEY>
CGTZMJIMMUNLQD-STYNFMPRSA-N

> <FORMULA>
C20H27NO6S

> <MOLECULAR_WEIGHT>
409.5

> <EXACT_MASS>
409.155908767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8905660813058116

> <JCHEM_AVERAGE_POLARIZABILITY>
34.418610390385126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine; methanesulfonic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.27581463

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.910514199220149

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2S,3S,4R,5S)-2-[({[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl([(2S,3S,4S,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000890

> <NAME>
Reboxetine mesilate

> <DRUG_DRUGBANK_ID>
DB00234

> <DRUG_NAME>
Reboxetine

> <CAS_NUMBER>
98769-84-7

> <UNII>
L94J81YNNY

$$$$