447268
  -OEChem-10051722443D

 35 37  0     1  0  0  0  0  0999 V2000
    3.2666   -1.0387    1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    0.2668    0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -1.0195    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    0.3380   -0.4958 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4156   -1.7401   -0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.6936   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    1.1647    0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.5408    0.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2459   -0.8810    0.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7303    0.9260   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -1.0140   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.3370   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.6315   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.2711   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    0.3978   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.5910   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.5203   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.1915    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.9711    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1973    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.6405    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.0129   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.4935   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -1.7229   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.3757    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.2031   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.3681   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    1.6491   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777   -0.0437   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.9345    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -2.4489   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.8986    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -2.6135   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    2.4262   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    3.0423    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AFNHHLILYQEHKK-BDAKNGLRSA-N/SDF?record_type=3d

> <SMILES>
OC[C@H]1CN(CC2=CNC3=C2N=CNC3=O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1

> <INCHI_KEY>
AFNHHLILYQEHKK-BDAKNGLRSA-N

> <FORMULA>
C12H16N4O3

> <MOLECULAR_WEIGHT>
264.285

> <EXACT_MASS>
264.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90482314363141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.7721522559999996

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337832285382088

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028735855557965

> <JCHEM_PKA_STRONGEST_BASIC>
7.474052174897783

> <JCHEM_POLAR_SURFACE_AREA>
100.95

> <JCHEM_REFRACTIVITY>
70.92160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$