287
  Mrv0541 02231214342D          

 35 36  0  0  1  0            999 V2000
   10.0142    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -2.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9813   -2.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5688   -3.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6488   -2.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3938   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 19  6  1  1  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00287

> <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@@H](O)COC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
MKPLKVHSHYCHOC-AHTXBMBWSA-N

> <FORMULA>
C26H35F3O6

> <MOLECULAR_WEIGHT>
500.5477

> <EXACT_MASS>
500.238573467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4184434945862975e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
50.926976153141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.839193196666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621222898184113

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948068465994918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
127.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00287

> <SECONDARY_ACCESSION_NUMBERS>
APRD01271

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Travoprost

> <SYNONYMS>
(1R-(1.ALPHA.(Z),2.BETA.(1E,3R*),3.ALPHA.,5.ALPHA.))-7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOIC ACID, 1-METHYLETHYL ESTER; ISOPROPYL (Z)-7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-((.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE; isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(α,α,α-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate; OTX-TP; Travoprost; TRAVOPROST COMPONENT OF DUOTRAV; Travoprostum

> <PRODUCTS>
Apo-travoprost; Apo-travoprost Z; Apo-travoprost-timolol Pq; Apo-travoprost-timop Pq; Duotrav; Duotrav Pq; Izba; Mylan-travoprost Z; PMS-travoprost Z; Sandoz Travoprost; Sandoz Travoprost / Timolol Pq; Teva-travoprost Z Ophthalmic Solution; Travatan; Travatan Z; Travoprost; Travoprost Ophthalmic; Travoprost Ophthalmic Solution; Travoprost Ophthalmic Solution 0.004%; Travoprost Ophthalmic Solution USP, 0.004% Travoprost; Travoprost Ophthalmic Solution, 0.004%

> <INTERNATIONAL_BRANDS>
Travo-Z

$$$$