Mrv1718005141817482D          

 36 40  0  0  0  0            999 V2000
   -5.4241    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    2.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530    3.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8530    1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674    2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5674    2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -2.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    1.2289    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
  5  6  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 22  1  0  0  0  0
 25 21  1  0  0  0  0
 13 34  1  0  0  0  0
 34 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
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
  7 36  1  0  0  0  0
  3 27  1  0  0  0  0
 27 29  1  0  0  0  0
  2 26  1  0  0  0  0
 26 28  1  0  0  0  0
 24 30  1  0  0  0  0
 30 32  1  0  0  0  0
 23 31  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02105

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2(O)CC1CC1NCCC2=C1C=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O5/c1-6-18-17-31-10-8-20-13-26(34-3)28(36-5)15-23(20)29(31,32)16-21(18)11-24-22-14-27(35-4)25(33-2)12-19(22)7-9-30-24/h12-15,18,21,24,30,32H,6-11,16-17H2,1-5H3

> <INCHI_KEY>
DPGHNTZPWATRKA-UHFFFAOYSA-N

> <FORMULA>
C29H40N2O5

> <MOLECULAR_WEIGHT>
496.648

> <EXACT_MASS>
496.293722396

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.38307652885096

> <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,11bH-pyrido[2,1-a]isoquinolin-11b-ol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.069871647333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474831457963937

> <JCHEM_PKA_STRONGEST_BASIC>
9.090304718210513

> <JCHEM_POLAR_SURFACE_AREA>
72.42000000000002

> <JCHEM_REFRACTIVITY>
141.3284

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-03 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-pyrido[2,1-a]isoquinolin-11b-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02105

> <NAME>
10-O-demethylemetine

$$$$