Mrv0541 04191212142D          
 
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    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00654

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1

> <INCHI_KEY>
GGXICVAJURFBLW-CEYXHVGTSA-N

> <FORMULA>
C26H40O5

> <MOLECULAR_WEIGHT>
432.5928

> <EXACT_MASS>
432.28757439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.54438444716288e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
50.901717094564084

> <JCHEM_BIOAVAILABILITY>
1

> <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-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.9810122920000004

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.030507756558752

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.468506924942973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6894106134355082

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
124.3376

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00654

> <SECONDARY_ACCESSION_NUMBERS>
APRD01065

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Latanoprost

> <SYNONYMS>
isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate; Latanoprost; Latanoprostum; propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate

> <PRODUCTS>
Act Latanoprost/timolol; Ag-latanoprost; Apo-latanoprost; Apo-latanoprost-timop; Bl Latanoprost; Iyuzeh; Jamp Latanoprost; Jamp-latanoprost/timolol; Latanoprost; Latanoprost Ophthalmic Solution; Latanoprost PF; Latanoprost and Timolol Ophthalmic Solution; M-latanoprost; M-latanoprost-timolol; Med-latanoprost; Med-latanoprost-timolol; Mint-latanoprost; Mint-latanoprost/timolol; Monoprost; Mylan-latanoprost; Mylan-latanoprost/timolol; PMS-latanoprost; PMS-latanoprost-timolol; Riva-latanoprost; Riva-latanoprost/timolol; Rocklatan; Roclanda; Sandoz Latanoprost; Sandoz Latanoprost/timolol; Taro-latanoprost; Teva-latanoprost; Teva-latanoprost/timolol; Tim-Brim-Dor-Lat; Tim-Dor-Lat; Tim-Lat -PF; Xalacom; Xalatan; Xelpros

> <INTERNATIONAL_BRANDS>
Arulatan; Gaap; Gaap Ofteno; Gaax; Glaucogesic; Glaumax; Glauprost; Hysite; Iopize; Ioprost; Ioptame; Klonaprost; Lanoprost; Lanotan; Laprost; Latacris; Latalux; Latan-Ophtal; Lataneau

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