476
  Mrv0541 02231214422D          

 21 23  0  0  1  0            999 V2000
    5.1753   -1.7207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00476

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
ZEUITGRIYCTCEM-KRWDZBQOSA-N

> <FORMULA>
C18H19NOS

> <MOLECULAR_WEIGHT>
297.415

> <EXACT_MASS>
297.118734925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980204663334713

> <JCHEM_AVERAGE_POLARIZABILITY>
33.152786513990414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.197729191333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.702576554982972

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
87.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00476

> <SECONDARY_ACCESSION_NUMBERS>
APRD00060

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Duloxetine

> <SYNONYMS>
(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine; (S)-duloxetine; Duloxetina; Duloxetine

> <PRODUCTS>
Accel-duloxetine; Ag-duloxetine; Apo-duloxetine; Ariclaim; Auro-duloxetine; Bio-duloxetine; Cymbalta; DermacinRx DPN Pak; Dom-duloxetine; Drizalma Sprinkle; Duloxetine; Duloxetine DR; Duloxetine Delayed-Release; Duloxetine Delayed-release; Duloxetine Delayed-release Delayed-release; Duloxetine HCL DR; Duloxetine Hydrochloride; Duloxetine Hydrochloride 20 mg; Duloxetine Hydrochloride 30 mg; Duloxetine Hydrochloride 60 mg; Duloxetine Hydrochloride Delayed Release; Duloxetine Lilly; Duloxetine Mylan; Duloxetine Zentiva; Duloxetine hydrochloride; Duloxicaine; Ipg-duloxetine; Irenka; Jamp Duloxetine; Jamp Duloxetine Capsules; Jamp-duloxetine; M-duloxetine; Mar-duloxetine; Mint-duloxetine; Mylan-duloxetine; Na; Nodetrip; Nra-duloxetine; PMS-duloxetine; Priva-duloxetine; Ran-duloxetine; Riva-duloxetine; Sandoz Duloxetine; Str-duloxetine; Taro-duloxetine; Teva-duloxetine; Teva-duloxetine Dr; Torrent-duloxetine; Yentreve

> <INTERNATIONAL_BRANDS>
Dulane; Duzela

> <SALTS>
Duloxetine hydrochloride

$$$$