Mrv1718005141817492D          

 36 40  0  0  0  0            999 V2000
   -5.5357    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -1.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    3.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
  3 31  1  0  0  0  0
 31 33  1  0  0  0  0
  2 30  1  0  0  0  0
 30 32  1  0  0  0  0
 26 28  1  0  0  0  0
 28 34  1  0  0  0  0
 25 29  1  0  0  0  0
 29 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02104

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1CN2CCC3C=C(OC)C(OC)=CC3(O)C2CC1CC1NCCC2=C1C=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O5/c1-6-18-17-31-10-8-21-14-25(34-3)27(36-5)16-29(21,32)28(31)13-20(18)11-23-22-15-26(35-4)24(33-2)12-19(22)7-9-30-23/h12,14-16,18,20-21,23,28,30,32H,6-11,13,17H2,1-5H3

> <INCHI_KEY>
HIGZXUUOCLGFOY-UHFFFAOYSA-N

> <FORMULA>
C29H42N2O5

> <MOLECULAR_WEIGHT>
498.664

> <EXACT_MASS>
498.30937246

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78914417543684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11aH,11bH-pyrido[2,1-a]isoquinolin-11a-ol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.279640366666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.409026966917871

> <JCHEM_PKA_STRONGEST_BASIC>
9.98771347535897

> <JCHEM_POLAR_SURFACE_AREA>
72.42000000000002

> <JCHEM_REFRACTIVITY>
144.2044

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11bH-pyrido[2,1-a]isoquinolin-11a-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02104

> <NAME>
9-O-demethylemetine

$$$$