Mrv2304 02222419032D          

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   -0.4612   -1.5977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5240   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5930    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01547

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C(C(OC)=C(OC)C=C3)[C@@]3(CCN1C)C[C@H](O)CC[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1

> <INCHI_KEY>
LCAHPIFLPICNRW-SVYNMNNPSA-N

> <FORMULA>
C19H27NO4

> <MOLECULAR_WEIGHT>
333.428

> <EXACT_MASS>
333.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0021156647115854

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12987010512926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

> <JCHEM_LOGP>
1.0239459829999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.245804900425412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643596413979788

> <JCHEM_PKA_STRONGEST_BASIC>
8.898542192408778

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
91.993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01547

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Drotebanol

> <SYNONYMS>
Drotebanol

$$$$