Mrv0541 02231216522D          

 42 47  0  0  1  0            999 V2000
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   -5.8366    1.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7605    5.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    4.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    4.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9206    5.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2136    6.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    6.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    5.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    4.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2136    3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03331

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2NCC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24+,26-,30+/m0/s1

> <INCHI_KEY>
InChIKey=OARVXDFNTLYMCJ-OYILCWTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.93379491933039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
570.222682722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H30N6O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.175486797

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
570.5958

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.186324321241216

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298191426182537

> <JCHEM_PKA_STRONGEST_BASIC>
4.846464352373655

> <JCHEM_POLAR_SURFACE_AREA>
152.88000000000002

> <JCHEM_REFRACTIVITY>
154.44999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

$$$$