72392
  -OEChem-10051720423D

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   -4.1925    0.4513   -1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    2.3585    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935    1.2921   -0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.0211    0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    2.9236   -0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.0014    0.2286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5967    1.3778   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3639   -1.0379   -0.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0581    0.8236   -0.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7951   -0.5609    0.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0166    1.8456   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.6751    0.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8556   -1.7880    0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8228   -1.3515   -0.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4579   -0.0026   -0.1740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3909    1.0273    0.2160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0085    2.3224    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.0941    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.3260   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -1.3165   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.7484   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.5612    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    2.0089    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8139   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3234   -1.2902   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4526    1.3827    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
SYJXFKPQNSDJLI-HKEUSBCWSA-N

> <FORMULA>
C12H26N4O6

> <MOLECULAR_WEIGHT>
322.358

> <EXACT_MASS>
322.185234584

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.59632814751705

> <JCHEM_AVERAGE_POLARIZABILITY>
32.189760661504025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.290077803333333

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
13.232931654774438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.657211381964256

> <JCHEM_PKA_STRONGEST_BASIC>
9.435007620234279

> <JCHEM_POLAR_SURFACE_AREA>
203.45999999999998

> <JCHEM_REFRACTIVITY>
73.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$