193491
  -OEChem-10051720013D

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    4.4326   -2.8115   -1.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    3.1992    0.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7481    4.0046    1.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4561    1.7756    0.9630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4206    3.1622    0.7063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673    3.5432   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.3351    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    0.8079   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.9447   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.1268   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -1.9084    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8702   -2.3271    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4512   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WYJWVZZCMBUPSP-KQYNXXCUSA-N

> <FORMULA>
C10H18N5O19P5

> <MOLECULAR_WEIGHT>
667.1408

> <EXACT_MASS>
666.928405979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.423275712400678

> <JCHEM_AVERAGE_POLARIZABILITY>
47.668165225624705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-6.051884258869479

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.40599295708872307

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2213967411170631

> <JCHEM_PKA_STRONGEST_BASIC>
4.932081463069185

> <JCHEM_POLAR_SURFACE_AREA>
372.18999999999994

> <JCHEM_REFRACTIVITY>
117.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$