446857
  -OEChem-10051720113D

 35 37  0     1  0  0  0  0  0999 V2000
    4.8799    1.3491   -0.1066 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.0891    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -2.3581    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -3.3733    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    0.6720    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.5520   -1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.1212    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    2.5807    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.0868    0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    1.0966    1.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.2770    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    0.3552   -1.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.0359   -0.1467 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1555   -2.1907   -0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4894   -0.5372   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7208   -0.9424    0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0474   -0.4965   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.2859   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.5916    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224    0.9123    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    0.0026   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    0.9620   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -2.6501   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.1780   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -0.3301   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -1.0753    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.2579   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.2859   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -3.3194    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.3457    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    0.5601    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -0.4835   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    1.2312   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    2.0155   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    0.2978   -0.1264 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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03200

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=NC=NC=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10+/m1/s1

> <INCHI_KEY>
NICKPTPNIMHUHB-DQUBFYRCSA-N

> <FORMULA>
C10H13N4O7P

> <MOLECULAR_WEIGHT>
332.2066

> <EXACT_MASS>
332.052185302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9181749001487423

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09640393318964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.6861915174871323

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2507225766643995

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.11394448266035755

> <JCHEM_PKA_STRONGEST_BASIC>
2.9162092451077206

> <JCHEM_POLAR_SURFACE_AREA>
160.04999999999998

> <JCHEM_REFRACTIVITY>
70.6748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$