11611800
  -OEChem-10051722573D

 58 60  0     1  0  0  0  0  0999 V2000
    2.0574    1.1300    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    3.2045   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -2.3408   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -1.7909   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -2.7732   -1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733   -3.7922   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.6233    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.5640   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6866    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    1.9342   -0.7451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0758   -2.3313    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    2.0102   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -1.0567   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    2.1486   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    2.2237   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -0.1779    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    0.7929   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    1.5679    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    2.7091    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    1.3781   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.7791    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    1.4481   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.1343    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.2611    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.4362   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    0.9550    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.6078   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963   -1.5031    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593   -0.1119    1.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.3410    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.3935   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -2.7848   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.0177   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -2.2726   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.8395   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -2.9191    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.6275    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    2.2201   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    3.1635    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.5889    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    3.1989    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.8297   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.3247    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    0.9505   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126    1.8374    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642   -3.7955    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -4.0027    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -2.6993    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -0.5340   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.9012    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603    3.0997   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    0.0140    3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822   -2.1598    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471   -2.4722   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8348    0.8633    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226    1.1511   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -0.1335   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -3.6416   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 51  1  0  0  0  0
  3 13  1  0  0  0  0
  3 54  1  0  0  0  0
  4 27  2  0  0  0  0
  5 32  1  0  0  0  0
  5 58  1  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 24  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  1  0  0  0  0
 16 27  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  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 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C(OCC2=CC=C(C=C2)[C@H](O)C2=CC=CC(=C2)C(O)=O)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

> <INCHI_KEY>
DWQVYDLTPMGYNE-DEOSSOPVSA-N

> <FORMULA>
C26H26O6

> <MOLECULAR_WEIGHT>
434.488

> <EXACT_MASS>
434.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.97700037632228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(S)-{4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl}(hydroxy)methyl]benzoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.521161912

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.41197767457704

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01196194282064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4254569212583146

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
122.11560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(S)-[4-(4-acetyl-3-hydroxy-2-propylphenoxymethyl)phenyl](hydroxy)methyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$