153941
  -OEChem-10051719153D

 35 37  0     1  0  0  0  0  0999 V2000
   -3.4287    2.4292   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533   -1.9010    1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.8989   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.2278   -0.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    1.3169    0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.0443   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.3425    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    2.6096    0.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.6072   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5535    0.2174    0.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3398    1.0423   -1.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9207    0.7046   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.1442    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -1.1712   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    0.1316   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -0.2166    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.5618   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -0.9778   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.9152   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.3693    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.6161    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    0.7387    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.8305   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    1.4771   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.2429   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   -1.7201   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.1096   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.2208    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.4936    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.6009   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.1295   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    2.1459    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -1.4563    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    3.3908    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    2.7801    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00442

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
QDGZDCVAUDNJFG-FXQIFTODSA-N

> <FORMULA>
C12H15N5O3

> <MOLECULAR_WEIGHT>
277.2792

> <EXACT_MASS>
277.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012743347752814686

> <JCHEM_AVERAGE_POLARIZABILITY>
27.481306396759102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4446591723333337

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64341549857136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.000797336514092

> <JCHEM_PKA_STRONGEST_BASIC>
3.1377716562440154

> <JCHEM_POLAR_SURFACE_AREA>
125.75999999999999

> <JCHEM_REFRACTIVITY>
71.0008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$