4938
  -OEChem-10061700063D

 44 45  0     0  0  0  0  0  0999 V2000
    0.5779    1.4362   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -3.0429   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4590    0.5351   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.8030   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    0.7730   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.3083    0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.2548    0.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -0.5959   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -0.0036   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.1524    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -1.2384    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.3206   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101    0.0383   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    2.1680   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -2.1271   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -0.0247    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.4905    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    3.0848    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -3.6086    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    4.5488    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    0.6938    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0413    1.0706    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.1586   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -1.5231   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.8940    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.7865    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -0.9023   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.7777   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    2.3222   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.3814   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.3430    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    1.4394    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -0.2592    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    2.8660    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    2.8998    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -4.3466    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -3.5019    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -3.9609    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    4.7744    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    5.1891    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    4.8067   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999    0.2618    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079    1.9930    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0343    1.2370    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

> <INCHI_KEY>
RBQOQRRFDPXAGN-UHFFFAOYSA-N

> <FORMULA>
C15H22N4O3

> <MOLECULAR_WEIGHT>
306.3602

> <EXACT_MASS>
306.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.2808409377989676e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1774587072619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(5-oxohexyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.1115361953333338

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64286715835779

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2019659076579448

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
82.79489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$