3QC
  Mrv0541 02241213102D          

 25 27  0  0  0  0            999 V2000
    0.8837    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -3.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 25  1  6  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07064

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
HPVCRUIDFODATB-LJQANCHMSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.4168

> <EXACT_MASS>
324.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003648962120203749

> <JCHEM_AVERAGE_POLARIZABILITY>
36.561316959357775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5172862806666663

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43624274937147

> <JCHEM_PKA_STRONGEST_BASIC>
-1.640753085636176

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
97.28149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE

$$$$