Mrv1572004221606162D          

 27 27  0  0  0  0            999 V2000
    3.3525   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2211    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    1.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    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
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019971

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO5.ClH/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3;/h8-9,12H,5-7,10-11,13H2,1-4H3;1H

> <INCHI_KEY>
KSQIAZKOUOEHSA-UHFFFAOYSA-N

> <FORMULA>
C20H28ClNO5

> <MOLECULAR_WEIGHT>
397.9

> <EXACT_MASS>
397.1656007

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52980505056817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.7315712550000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.102514241478122

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
100.00689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardiocap hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chromonar hydrochloride

> <CAS>
655-35-6

$$$$