Mrv1572004101621332D          

 35 38  0  0  0  0            999 V2000
   -2.3639    0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -0.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6414    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -1.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4088   -0.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4138   -1.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9487    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    1.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    2.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251   -1.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -2.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3900   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.5679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3944    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 17  1  6  0  0  0
  2  1  1  1  0  0  0
 10 18  1  6  0  0  0
  1  3  1  0  0  0  0
 14 19  1  0  0  0  0
  1  4  1  0  0  0  0
 14 20  2  0  0  0  0
  5  2  1  0  0  0  0
 19 21  1  0  0  0  0
  2  6  1  0  0  0  0
 21 22  1  0  0  0  0
  3  7  2  0  0  0  0
 13 23  1  0  0  0  0
  3  8  1  0  0  0  0
 23 24  3  0  0  0  0
  4  9  2  0  0  0  0
 24 25  1  0  0  0  0
  5 10  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  1  0  0  0
 12 15  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 16  1  0  0  0  0
 29 32  1  1  0  0  0
  7  9  1  0  0  0  0
 32 33  1  0  0  0  0
 10 11  1  0  0  0  0
 32 34  2  0  0  0  0
 13 15  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05009

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(N=C2N)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1

> <INCHI_KEY>
FLEVIENZILQUKB-XTWQNQIISA-N

> <FORMULA>
C23H30N6O6

> <MOLECULAR_WEIGHT>
486.529

> <EXACT_MASS>
486.22268271

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.820372364857235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1r,4r)-4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.8871371516666676

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.752657012923802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39107054483836

> <JCHEM_PKA_STRONGEST_BASIC>
1.0861680989176496

> <JCHEM_POLAR_SURFACE_AREA>
174.70999999999998

> <JCHEM_REFRACTIVITY>
121.6249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1r,4r)-4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05009

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apadenoson

> <SYNONYMS>
Apadenoson

$$$$