Mrv1652306271722122D          

 36 40  0  0  0  0            999 V2000
    0.3281   -0.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2869   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -2.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    4.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    2.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0649    2.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    4.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  6  0  0  0
 33 35  1  0  0  0  0
  1 32  1  6  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13865

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(C[C@H]3NCCC4=C3C=C(OC)C(OC)=C4)=C(CC)CN1CCC1=C2C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N2O4/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/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1

> <INCHI_KEY>
XXLZPUYGHQWHRN-RPBOFIJWSA-N

> <FORMULA>
C29H38N2O4

> <MOLECULAR_WEIGHT>
478.633

> <EXACT_MASS>
478.283157712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.349452661073606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.116973579

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.038687531909153

> <JCHEM_POLAR_SURFACE_AREA>
52.190000000000005

> <JCHEM_REFRACTIVITY>
140.25709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroemetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13865

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dehydroemetine

> <SYNONYMS>
Dehydroemetine

$$$$