100964109
  -OEChem-09051915283D

 52 53  0     1  0  0  0  0  0999 V2000
    1.0780    3.0339   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    1.7746   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -0.2516    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -2.6630    0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -3.0426   -0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.9256   -0.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4921    0.6078    0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9216    2.4243    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2687    1.8294   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3412    3.0091    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.0934    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -0.7267   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    0.4308    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -1.0206    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -0.4280    0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8845   -0.0548    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.3416   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -1.1596    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -0.7685    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1627   -0.1012    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -1.0739   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4341    0.2605    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -0.7123   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8297   -0.0451   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.7593   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.6022    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    2.6018    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.9416    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    3.4155    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.8160   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.2537    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.9727    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -1.5357    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -0.7584   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.4810    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    0.2981   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -0.2471   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809   -1.0553    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.4825    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    3.9848   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    2.5817   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    0.1253   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8792    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -2.0905    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -1.3894    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -0.8803    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804   -3.5180   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652    0.1441    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -1.5918   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1158    0.7804    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2619   -0.9497   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
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  9 28  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CCC1=CC=CC=C1)CC[C@@]1([H])[C@]([H])(O)C[C@]([H])(O)[C@]1([H])CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5/c20-14(7-6-13-4-2-1-3-5-13)8-9-15-16(10-11-19(23)24)18(22)12-17(15)21/h1-5,14-18,20-22H,6-12H2,(H,23,24)/t14-,15+,16+,17+,18-/m0/s1

> <INCHI_KEY>
FCWSLXGOZUEVLK-TZNCUMHOSA-N

> <FORMULA>
C19H28O5

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.79631622515604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]propanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.6453822533333327

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.473242788309989

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415459798908139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6894105185545687

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
90.88049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latanoprost acid

> <JCHEM_VEBER_RULE>
0

$$$$