439220
  -OEChem-10051720163D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.1038    0.3563    0.9146 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5828   -2.0221   -0.7490 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.7309    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    4.3927   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    1.2759    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -0.8341   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.2432    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -0.1173    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -3.4373    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -2.9235    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -2.9246   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -1.5581   -1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    0.2848    0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.6163    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -1.9604    0.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.4131    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    0.7062   -0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    1.6454    0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2299    3.1889   -0.9845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9554    2.6059    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8163    2.1432   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.7831   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.1165    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -0.8764    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -1.4796    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.2135    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051   -0.0962   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    2.2913    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    3.4204   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    3.3771    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.3386   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.5316   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    0.9370   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    2.4037   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    4.2443    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.8716    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.6300   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    0.3099   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    1.7165   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440    1.9589    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -3.6747    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -3.6787   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  1  0  0  0  0
  7 40  1  0  0  0  0
  9 26  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 37  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 27  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
CIKGWCTVFSRMJU-KVQBGUIXSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.43094326213099

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98723478823068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.525215307839604

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.211297726297774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7947368985682397

> <JCHEM_PKA_STRONGEST_BASIC>
0.5001818707575546

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999995

> <JCHEM_REFRACTIVITY>
84.85619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$