445404
  -OEChem-10051720173D

 37 39  0     1  0  0  0  0  0999 V2000
    2.3224    0.3006    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -2.1749   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.3555    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    2.3308    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    1.5487   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.2719    0.1705 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.9487   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.4993    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.6688    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.9443    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.4984    0.3793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9313   -0.9759   -0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3860   -1.1404   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    0.0359    0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1933   -0.2180    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    1.2985   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.5942   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.8369   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.6632   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    3.2972   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.6509    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.3354    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.2148   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.1712   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.2041    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    1.6414   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.1409   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.2579   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.9936   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.4057    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3104    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.9758   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    3.3166   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    3.6240    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    2.4591    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.6917    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -3.1897    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB03493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OGHAROSJZRTIOK-KQYNXXCUSA-O/SDF?record_type=3d

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
OGHAROSJZRTIOK-KQYNXXCUSA-O

> <FORMULA>
C11H16N5O5

> <MOLECULAR_WEIGHT>
298.2752

> <EXACT_MASS>
298.115143647

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987686094300996

> <JCHEM_AVERAGE_POLARIZABILITY>
28.471549334789664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-6.202784917138413

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.727451699997884

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.91583874303542

> <JCHEM_PKA_STRONGEST_BASIC>
0.39690855341836023

> <JCHEM_POLAR_SURFACE_AREA>
146.21

> <JCHEM_REFRACTIVITY>
69.38040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$