Mrv1572004221603172D          

 39 43  0  0  1  0            999 V2000
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   -0.0296   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7954   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7954   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0296   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6204   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 18  6  1  1  0  0  0
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 34 28  1  0  0  0  0
 35  5  1  0  0  0  0
 35 29  1  0  0  0  0
 18 36  1  6  0  0  0
 21 37  1  1  0  0  0
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 25 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13393

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@@]2([H])C[C@]3([H])N(CCC4=CC(OC)=C(OC)C=C34)C[C@]2([H])CC)NCCC2=CC(OC)=C(OC)C=C12

> <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/t18-,21-,24+,25-/m0/s1

> <INCHI_KEY>
AUVVAXYIELKVAI-CKBKHPSWSA-N

> <FORMULA>
C29H40N2O4

> <MOLECULAR_WEIGHT>
480.649

> <EXACT_MASS>
480.298807776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91788855198844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{[(2S,3R,11bS)-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>
9.108974099165897

> <JCHEM_POLAR_SURFACE_AREA>
52.19000000000001

> <JCHEM_REFRACTIVITY>
139.7507

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emetine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Emetine

$$$$