Mrv1902 01311921462D          

 32 33  0  0  0  0            999 V2000
   -4.2283    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    0.3417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9496    0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9496    1.4144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7333    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2895    1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.5382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.5382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5 26  1  6  0  0  0
  2 27  1  6  0  0  0
 25 28  2  0  0  0  0
 25 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08819

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1

> <INCHI_KEY>
WSNODXPBBALQOF-VEJSHDCNSA-N

> <FORMULA>
C25H34F2O5

> <MOLECULAR_WEIGHT>
452.5313

> <EXACT_MASS>
452.237430608

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76605459987022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.2923223713333325

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.223490488779635

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513877492123004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8720050891706874

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
120.58930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08819

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tafluprost

> <SYNONYMS>
Tafluprost

> <PRODUCTS>
Saflutan; Tafluprost; Tafluprost Ophthalmic; Zioptan

> <INTERNATIONAL_BRANDS>
Taflotan

$$$$