Mrv1652310211600232D          

 19 21  0  0  0  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -2.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12438

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2\C=C2\CC2(CO)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h2,5,17-18H,1,3-4H2,(H3,12,14,15,19)/b6-2-

> <INCHI_KEY>
KMUNHOKTIVSFRA-KXFIGUGUSA-N

> <FORMULA>
C11H13N5O3

> <MOLECULAR_WEIGHT>
263.257

> <EXACT_MASS>
263.101839299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.912456523295248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-{[(1Z)-2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.2261223219999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.677248056880469

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.150691007681514

> <JCHEM_PKA_STRONGEST_BASIC>
0.4203170252279323

> <JCHEM_POLAR_SURFACE_AREA>
125.76

> <JCHEM_REFRACTIVITY>
67.3401

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-{[(1Z)-2,2-bis(hydroxymethyl)cyclopropylidene]methyl}-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12438

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Filociclovir

> <SYNONYMS>
Filociclovir

$$$$