Mrv0541 02231218132D          

 29 32  0  0  1  0            999 V2000
    1.6500   -4.2426    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    2.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5449    1.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5472    3.0780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3314    2.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9997    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  6  0  0  0
 14  4  1  6  0  0  0
  5 16  2  0  0  0  0
 13  6  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05511

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC(I)=CC=C3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

> <INCHI_KEY>
HUJXGQILHAUCCV-MOROJQBDSA-N

> <FORMULA>
C18H19IN6O4

> <MOLECULAR_WEIGHT>
510.2857

> <EXACT_MASS>
510.051246546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0049057438406596085

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92973319575837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6011657953333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795051980126802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393373441153116

> <JCHEM_PKA_STRONGEST_BASIC>
3.716201469905682

> <JCHEM_POLAR_SURFACE_AREA>
134.42000000000002

> <JCHEM_REFRACTIVITY>
113.25040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05511

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piclidenoson

> <SYNONYMS>
Piclidenoson

$$$$