448839
  -OEChem-05201910453D

 29 30  0     1  0  0  0  0  0999 V2000
    2.6993    0.5675   -2.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.5331   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.0598    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -2.3883   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.2455   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    2.1468    0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    1.0007    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.3019   -0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -0.0382    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    0.8258   -0.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3686   -0.2217    0.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0811    0.8830   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -0.0395    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439   -0.1446   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.0569    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.0254    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.3658   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -0.1677    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    1.8096   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158   -0.1792   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -0.1408    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    0.9336    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.9723    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.6131   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    1.8562    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -1.6169   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.9159    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -0.8240    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    0.8446    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

> <INCHI_KEY>
BMQYVXCPAOLZOK-XINAWCOVSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.038947773716462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.752333907333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461214090294927

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985898630641074

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7232686427134809

> <JCHEM_POLAR_SURFACE_AREA>
153.95000000000002

> <JCHEM_REFRACTIVITY>
60.1102

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$