Mrv1572004191601142D          

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   -0.6135   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0885   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4385   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM004218

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.[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/C29H40N2O4.2ClH/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;2*1H/t18-,21-,24+,25-;;/m0../s1

> <INCHI_KEY>
JROGBPMEKVAPEH-GXGBFOEMSA-N

> <FORMULA>
C29H42Cl2N2O4

> <MOLECULAR_WEIGHT>
553.57

> <EXACT_MASS>
552.2521632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <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 dihydrochloride

> <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>
0

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emetine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Emetine, dihydrochloride

> <CAS>
316-42-7

> <SYNONYMS>
Emetine dihydrochloride

$$$$