Mrv1718005141817302D          

 35 39  0  0  0  0            999 V2000
   -5.3571    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    4.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    5.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    3.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.3219    0.0000 C   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 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
  3 27  1  0  0  0  0
  2 26  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  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
M  END
> <DATABASE_ID>
DBMET02103

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)C2CC1CC1NCCC2=C1C=C(OC)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3

> <INCHI_KEY>
AUVVAXYIELKVAI-UHFFFAOYSA-N

> <FORMULA>
C29H40N2O4

> <MOLECULAR_WEIGHT>
480.649

> <EXACT_MASS>
480.298807776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.615573257517056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.488257155000001

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.227171322795552

> <JCHEM_POLAR_SURFACE_AREA>
52.19000000000001

> <JCHEM_REFRACTIVITY>
139.75069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6',7',10,11-tetramethoxyemetan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02103

> <NAME>
Cephaeline

> <UNII>
QA971541A1

$$$$