15993
  -OEChem-10051720113D

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    3.7649    0.8157    0.0299 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.8963    1.6222    2.1658 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -1.6210    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -4.4888    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.7943   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.5713   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -2.7212   -2.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -0.5506   -2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.6135    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    1.8887   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    1.2012    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    2.7311    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.7767    2.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.1676    3.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.3032    0.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.4866    0.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.4103   -0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.6350   -1.8620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    3.8907   -1.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -3.7555    0.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3670   -2.8851    0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2899   -1.6214    0.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6866   -2.7440   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.6148   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.5759   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360    0.2918    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.6769   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    2.7337   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    1.4962   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -4.4738   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -3.3045    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.8042    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -3.1147    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -2.4056   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2182    1.4574   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8325   -3.3053   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7780    3.5170    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.1569    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <FORMULA>
C10H16N5O12P3

> <MOLECULAR_WEIGHT>
491.1816

> <EXACT_MASS>
491.000830537

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4229598266241656

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05574342232156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-4.4599771285537875

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.548033546790317

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8999739746908553

> <JCHEM_PKA_STRONGEST_BASIC>
4.949109612337977

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$