E20
  Mrv0541 02241213352D          

 29 32  0  0  0  0            999 V2000
    3.1375    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.1180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9240    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 29  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07701

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC2CCN(CC3=CC=CC=C3)CC2)CC2=CC(OC)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

> <INCHI_KEY>
ADEBPBSSDYVVLD-HXUWFJFHSA-N

> <FORMULA>
C24H29NO3

> <MOLECULAR_WEIGHT>
379.492

> <EXACT_MASS>
379.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925291332580625

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29551722597086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77622840044133

> <JCHEM_PKA_STRONGEST_BASIC>
9.123372272319765

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE

$$$$