Mrv1572004221606202D          

 22 23  0  0  1  0            999 V2000
    1.3609    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 10 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020040

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]1(CNCC2=C1C=CC(O)=C2O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO4.ClH/c17-12-3-1-8(5-14(12)19)10-6-16-7-11-9(10)2-4-13(18)15(11)20;/h1-5,10,16-20H,6-7H2;1H/t10-;/m1./s1

> <INCHI_KEY>
NHCWZEQEFHNLBQ-HNCPQSOCSA-N

> <FORMULA>
C15H16ClNO4

> <MOLECULAR_WEIGHT>
309.75

> <EXACT_MASS>
309.0767857

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.74818162189526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.8294000994066584

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.905168254606568

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.104671055058834

> <JCHEM_PKA_STRONGEST_BASIC>
9.144977558750439

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
75.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zelandopam

> <CAS>
139233-53-7

$$$$