Mrv1909 09051919222D          

 35 36  0  0  0  0            999 V2000
    1.9997   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    2.8968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9576    1.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4726    2.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7422    1.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9576    2.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2349   -3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    3.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -3.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -1.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    0.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    2.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  6  0  0  0
 20 15  1  1  0  0  0
 19 20  1  0  0  0  0
 21 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 16  1  0  0  0  0
 20 22  1  0  0  0  0
 23 11  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  6  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29  1  1  0  0  0  0
 30  6  1  0  0  0  0
 18 31  1  1  0  0  0
 19 32  1  1  0  0  0
 20 33  1  6  0  0  0
 21 34  1  1  0  0  0
 22 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02771

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCCC(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/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
HNPFPERDNWXAGS-NFVOFSAMSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.019003301191944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0617352566666662

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.468506924970228

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545881462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6894106134355082

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.40109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latanoprost acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02771

> <NAME>
Latanoprost acid

> <UNII>
EJ85341990

$$$$