Mrv0541 02231218002D          

 42 47  0  0  1  0            999 V2000
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    7.3614    5.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5723   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -3.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854    4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677    5.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6916   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6972   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 31  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04881

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)

> <INCHI_KEY>
OSFCMRGOZNQUSW-UHFFFAOYSA-N

> <FORMULA>
C34H33N3O5

> <MOLECULAR_WEIGHT>
563.6429

> <EXACT_MASS>
563.242021181

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9580489964639917

> <JCHEM_AVERAGE_POLARIZABILITY>
63.425474191079026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.812569417000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.921161156978739

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884787614988003

> <JCHEM_PKA_STRONGEST_BASIC>
8.35864672705135

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
165.2046999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04881

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elacridar

> <SYNONYMS>
Elacridar

> <SALTS>
Elacridar hydrochloride

$$$$