Mrv1572004221605232D          

 28 28  0  0  0  0            999 V2000
    3.4136   -3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.2139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -2.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -0.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24 20  2  0  0  0  0
 25  7  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019041

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCOC(=O)COC1=C(Cl)C2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26ClNO5.ClH/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24;/h8-9H,5-7,10-12H2,1-4H3;1H

> <INCHI_KEY>
CCCZJRFQJNGCCU-UHFFFAOYSA-N

> <FORMULA>
C20H27Cl2NO5

> <MOLECULAR_WEIGHT>
432.34

> <EXACT_MASS>
431.1266284

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70043256153096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-({8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate hydrochloride

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.3356159313333342

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.102514239606329

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
104.81169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloricromene hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cloricromen hydrochloride

> <CAS>
74697-28-2

$$$$