Mrv1909 09222116142D          

 28 33  0  0  1  0            999 V2000
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   -3.3227   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -1.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -0.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1091   -0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1962   -0.7565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5317   -0.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    0.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2854   -0.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747   -0.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0592    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6827    2.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01426

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@]34[C@H](O)C1[C@@]1([H])C[C@]([H])(N2[C@H](O)[C@H]1CC)[C@]3([H])N(C)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
CJDRUOGAGYHKKD-HEFSZTOGSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.4326

> <EXACT_MASS>
326.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6105711003859172

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73137594955706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8508077869999995

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329058596520168

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28015557494178

> <JCHEM_PKA_STRONGEST_BASIC>
7.195333740734031

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
92.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01426

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ajmaline

> <SYNONYMS>
(+)-Ajmaline; (5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol; Ajmalin; Ajmaline

> <INTERNATIONAL_BRANDS>
Ajimalin

$$$$