Mrv1909 09051919262D          

 33 34  0  0  0  0            999 V2000
   -4.1908   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.9589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785   -1.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5248   -1.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6111   -2.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9646    2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    1.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.8963    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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  1  0  0  0
 18 13  1  6  0  0  0
 17 18  1  0  0  0  0
 19 14  1  0  0  0  0
 17 19  1  0  0  0  0
 20 14  1  0  0  0  0
 18 20  1  0  0  0  0
 21  9  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 28  5  1  0  0  0  0
 16 29  1  1  0  0  0
 17 30  1  6  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
 20 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02772

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c22-16(11-10-15-6-2-1-3-7-15)12-13-18-17(19(23)14-20(18)24)8-4-5-9-21(25)26/h1-7,16-20,22-24H,8-14H2,(H,25,26)/b5-4-/t16-,17+,18+,19-,20+/m0/s1

> <INCHI_KEY>
OFWJWONOOHEBFJ-PIUGYIEYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43516195975487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.1725979266666657

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.468507072053745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454481003547707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.689410613435511

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
101.19909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latanoprost acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02772

> <NAME>
1, 2 Dinor Latanoprost Acid

> <UNII>
65SZ481V2C

$$$$