6102758
  -OEChem-10051720393D

 44 45  0     1  0  0  0  0  0999 V2000
    2.0976   -3.1299   -0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.0635   -1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -2.6148    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    2.1044    1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    3.1507   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.7966    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -0.7860   -0.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0582    0.5720    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -1.9146    0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4546    0.8805   -0.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9318   -1.6034   -0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4368   -0.2418    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.0589    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.0389    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    2.1710    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.2489    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.4687    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -0.5512    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.1596   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -0.8852    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    0.8255   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -0.1969   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -0.7445   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.3812   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.5880    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -2.0987    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -1.6472   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.2999    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -0.0508   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -2.0169    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -1.1413    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    1.0138    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    0.1523   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -3.4699    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.1591   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -3.4712   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.2959    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.2198    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    2.9390    2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937   -1.0920    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808    1.9562   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -1.6767    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1718    1.3617   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1562   -0.4558   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CCCOC2=CC=CC=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1

> <INCHI_KEY>
SCUFESRLGCQXRX-DCDXPUDHSA-N

> <FORMULA>
C16H22O6

> <MOLECULAR_WEIGHT>
310.3423

> <EXACT_MASS>
310.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996777748457122

> <JCHEM_AVERAGE_POLARIZABILITY>
31.833242595012354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6039909389999993

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.459912669331281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.508882953267972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1986380967728096

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
78.24950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$