Mrv1909 09051919282D          

 29 30  0  0  0  0            999 V2000
   -4.1908    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5248    0.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2785    0.2339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6111    1.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306    0.8470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  1  0  0  0
 16 10  1  6  0  0  0
 15 16  1  0  0  0  0
 17 12  1  0  0  0  0
 15 17  1  0  0  0  0
 18 12  1  0  0  0  0
 16 18  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  6  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02773

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02773

> <NAME>
1,2,3,4 Tetranor Latanoprost Acid

> <UNII>
O732R24Q9W

$$$$