Mrv1572004221605402D          

 23 23  0  0  0  0            999 V2000
   -3.1259   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    0.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    1.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019369

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4.ClH/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;/h11-12H,4-10H2,1-3H3;1H

> <INCHI_KEY>
ZDPACSAHMZADFZ-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO4

> <MOLECULAR_WEIGHT>
343.85

> <EXACT_MASS>
343.155036

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46371855875033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.8808494339999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.614276039910465

> <JCHEM_PKA_STRONGEST_BASIC>
8.694064765263184

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
86.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lofton hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Buflomedil hydrochloride

> <CAS>
35543-24-9

> <SYNONYMS>
4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

$$$$