Mrv1572004221605592D          

 16 17  0  0  0  0            999 V2000
    2.4279    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019666

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CN1CCC2=CC3=C(OCO3)C=C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3.ClH/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13;/h4-5,11,13H,2-3,6H2,1H3;1H

> <INCHI_KEY>
DLNQCQJCIITVHC-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO3

> <MOLECULAR_WEIGHT>
243.69

> <EXACT_MASS>
243.066221

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.5510757070779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol hydrochloride

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.213540615333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.788272290141254

> <JCHEM_PKA_STRONGEST_BASIC>
5.892612329389797

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
54.70710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrastinine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydrastinine hydrochloride

> <CAS>
4884-68-8

$$$$