Mrv1652310201623512D          

 36 40  0  0  1  0            999 V2000
    9.7825    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    5.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    5.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    5.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    5.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 20  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  6  0  0  0
 24 35  1  6  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12295

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N1CCC(CC#CC2=NC(N)=C3N=CN([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)C3=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1

> <INCHI_KEY>
SQJXTUJMBYVDBB-RQXXJAGISA-N

> <FORMULA>
C23H29N7O6

> <MOLECULAR_WEIGHT>
499.528

> <EXACT_MASS>
499.217931682

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11614025092286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.0067832056666659035

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.71613917466031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38887968461254

> <JCHEM_PKA_STRONGEST_BASIC>
2.9674180509516126

> <JCHEM_POLAR_SURFACE_AREA>
177.95

> <JCHEM_REFRACTIVITY>
123.49739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12295

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evodenoson

> <SYNONYMS>
Evodenoson

$$$$