Mrv1909 12032022302D          

 26 27  0  0  0  0            999 V2000
   -1.0716    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.9835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.7291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003098

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC(C[C@@H]2NCCC3=C2C=C(O)C(O)=C3)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H/t14-;/m0./s1

> <INCHI_KEY>
UHSXRTHJCJGEKG-UQKRIMTDSA-N

> <FORMULA>
C19H24ClNO5

> <MOLECULAR_WEIGHT>
381.85

> <EXACT_MASS>
381.1343006

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9675766762807244

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2344097382077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochloride

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2430738815615308

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.824631555072761

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.527064718146327

> <JCHEM_PKA_STRONGEST_BASIC>
8.515820151057282

> <JCHEM_POLAR_SURFACE_AREA>
80.18

> <JCHEM_REFRACTIVITY>
95.00479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003098

> <NAME>
Tretoquinol hydrochloride anhydrous

> <DRUG_DRUGBANK_ID>
DB13692

> <DRUG_NAME>
Tretoquinol

> <CAS_NUMBER>
18559-59-6

> <UNII>
298SP836N4

$$$$