449535
  -OEChem-12041917273D

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   -1.5640    3.3065    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -1.5574    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6596   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    2.5462   -1.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.2913   -1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -5.0747   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    0.5343    1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.7870   -0.6182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.9078    0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3675   -0.2140   -0.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5340    1.1860    0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7201    2.2810   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6258    2.3718    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.5907    0.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7624    1.1964    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -2.7202   -0.0691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    1.2572   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -4.1219    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0289    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.6102   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    0.5402   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.1420    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    0.8526    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4266    2.3692    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    3.3461    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -1.7851   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    2.1404    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    1.1187    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    0.8416   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.5839    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6354   -0.1808   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3129   -4.9092    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H]1[C@@H](O)C[C@@](CC=C)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

> <INCHI_KEY>
IUGVDRFIVSPVGO-KXEMTNKZSA-N

> <FORMULA>
C14H23NO8

> <MOLECULAR_WEIGHT>
333.3343

> <EXACT_MASS>
333.142366717

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31802388635124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(prop-2-en-1-yl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6409171173333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.70156570252831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6834366487394052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.342501794755163

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
76.53500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$