Mrv1909 12081916462D          

 20 22  0  0  0  0            999 V2000
   -0.1769    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    2.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    1.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    1.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3363   -1.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6077   -2.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -2.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -0.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3203   -0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3203   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4  1  1  0  0  0  0
  6 19  1  0  0  0  0
 19  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  2  0  0  0  0
  4  5  2  0  0  0  0
 10  9  1  1  0  0  0
 12 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 15  1  0  0  0  0
 15 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 18  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02230

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(NC=C2[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

> <INCHI_KEY>
KBIDJCVAURJXFG-PVEDRDFWSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.27178074695592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.947466999

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.112843235424487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.061951166364752

> <JCHEM_PKA_STRONGEST_BASIC>
7.9305799422752665

> <JCHEM_POLAR_SURFACE_AREA>
155.99

> <JCHEM_REFRACTIVITY>
69.6617

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02230

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Immucillin-G

> <SYNONYMS>
(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol

$$$$