Mrv1909 01152019082D          

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    0.7592    2.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0448    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    4.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    4.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    5.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9587    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2924   -1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04477

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N=CN=C12)N([H])[C@@H]1CCCC2=CC=CC=C12)C(=O)C1=CC(OC)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1

> <INCHI_KEY>
FDZQGEIYGFPMOB-ZUURFMEUSA-N

> <FORMULA>
C29H32N6O6

> <MOLECULAR_WEIGHT>
560.601

> <EXACT_MASS>
560.238332786

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004670959527140137

> <JCHEM_AVERAGE_POLARIZABILITY>
59.52960721204921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.1748029466666674

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.173352337685246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296225867324102

> <JCHEM_PKA_STRONGEST_BASIC>
3.6947861119905423

> <JCHEM_POLAR_SURFACE_AREA>
152.88

> <JCHEM_REFRACTIVITY>
150.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04477

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]adenosine

> <SYNONYMS>
N-1,2,3,4-Tetrahydronaphth-1-yl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

$$$$