445340
  -OEChem-10051720113D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.7992    0.5892    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.0499   -0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002    1.2501    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.2029   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -2.7574    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    3.1078    0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    0.3840    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.6334   -0.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7777    0.8823   -0.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1928   -1.3572    0.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3340    1.3151   -0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7769   -0.8276    0.7252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2278    2.7995    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.8134   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -1.2457    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    0.0133   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.8471    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.4118   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.0185   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -0.9067   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    1.4017   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -1.2180    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.1173   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.2850    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978    3.0612    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    3.4193   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.0172   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    0.9595    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -3.1763    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.5356    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.9061    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.3462   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -1.1923    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    1.0564   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    0.0737    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    0.9861   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC=C(N)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
MIAKOEWBCMPCQR-IIRVCBMXSA-N

> <FORMULA>
C12H17NO6

> <MOLECULAR_WEIGHT>
271.2665

> <EXACT_MASS>
271.105587281

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005489680598063889

> <JCHEM_AVERAGE_POLARIZABILITY>
26.18920594434954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.4273135529999994

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091450620052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2001417763343

> <JCHEM_PKA_STRONGEST_BASIC>
4.742512745629462

> <JCHEM_POLAR_SURFACE_AREA>
125.40000000000002

> <JCHEM_REFRACTIVITY>
64.88369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$