439155
  -OEChem-10051719413D

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    5.2720    2.6636    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0851    2.1423   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -3.5941   -0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8387   -2.5299   -1.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8512   -2.8022    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1713   -1.6858    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1414   -2.2212    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.3457    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.5901   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.6235   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.7794    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    0.0880   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    2.5025   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.3828   -0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6731    0.7959    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    2.2760    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2828   -1.9661   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7826   -3.0207   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <INCHI_KEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <FORMULA>
C14H20N6O5S

> <MOLECULAR_WEIGHT>
384.411

> <EXACT_MASS>
384.12158847

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005096376586499751

> <JCHEM_AVERAGE_POLARIZABILITY>
38.405820699013795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.02345393670346

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472280035572378

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8093526928212367

> <JCHEM_PKA_STRONGEST_BASIC>
9.501849853543682

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000005

> <JCHEM_REFRACTIVITY>
92.7235

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$