Mrv1652306131722012D          

 23 26  0  0  1  0            999 V2000
   -3.1733   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -1.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06620

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CC2=C3O[C@@H](CNCC4=CC=CC=C4)COC3=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1

> <INCHI_KEY>
DYJIKHYBKVODAC-ZDUSSCGKSA-N

> <FORMULA>
C18H18N2O3

> <MOLECULAR_WEIGHT>
310.353

> <EXACT_MASS>
310.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39272504214283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(benzylamino)methyl]-2H,3H,7H,8H,9H-[1,4]dioxino[2,3-e]indol-8-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0050194846666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.784631352584558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884070555334677

> <JCHEM_PKA_STRONGEST_BASIC>
8.687631353590511

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
87.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(benzylamino)methyl]-2H,3H,7H,9H-[1,4]dioxino[2,3-e]indol-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06620

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aplindore

> <SYNONYMS>
Aplindore; Palindore

> <SALTS>
Aplindore fumarate

$$$$