Mrv1909 12201919002D          

 44 49  0  0  0  0            999 V2000
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   -0.9303   -3.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -4.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5232   -1.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -1.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    0.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2620   -2.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5244   -1.8607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5221   -3.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7757   -3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    4.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    1.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
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  4 20  2  0  0  0  0
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  5 41  1  0  0  0  0
  6 29  1  0  0  0  0
  6 42  1  0  0  0  0
 15  7  1  6  0  0  0
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  7 19  1  0  0  0  0
 13  8  1  1  0  0  0
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 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03331

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC1=CC=CC2=CC=CC=C12)C1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N([H])C(=O)C3=CC(OC)=CC(OC)=C3)C2=NC=N1

> <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-/m1/s1

> <INCHI_KEY>
OARVXDFNTLYMCJ-JVUUKAHWSA-N

> <FORMULA>
C30H30N6O6

> <MOLECULAR_WEIGHT>
570.5958

> <EXACT_MASS>
570.222682722

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0049951649123715445

> <JCHEM_AVERAGE_POLARIZABILITY>
60.07214346683122

> <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-{[(naphthalen-1-yl)methyl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.1754867969999996

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.186324320976357

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298191424967282

> <JCHEM_PKA_STRONGEST_BASIC>
3.723806393492955

> <JCHEM_POLAR_SURFACE_AREA>
152.88

> <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-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03331

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-naphthalen-1-ylmethyl-2'-[3,5-dimethoxybenzamido]-2'-deoxy-adenosine

> <SYNONYMS>
2'-Deoxy-2'-[(3,5-dimethoxybenzoyl)amino]-N-(1-naphthylmethyl)adenosine

$$$$