Mrv1572004221605232D          

 39 39  0  0  1  0            999 V2000
    1.1048    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    7.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    8.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    7.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   14.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   15.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   14.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    7.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   10.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   13.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    8.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   12.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   14.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   11.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1999   13.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    8.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1248    9.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7923    8.3285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9318    9.6561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2482    7.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   14.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    7.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   10.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    6.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    7.4266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3714   12.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    7.8391    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8193    8.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    9.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   11.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    9.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   11.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    7.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    9.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    8.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   10.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  1  0  0  0
 19 11  1  6  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 31  1  1  0  0  0  0
 32  3  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 16 35  1  1  0  0  0
 18 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  6  0  0  0
M  CHG  2  28  -1  30   1
M  END
> <DATABASE_ID>
DBSALT001672

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]\C(CCCC([O-])=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)COC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1

> <INCHI_KEY>
IFEJLMHZNQJGQU-KXXGZHCCSA-M

> <FORMULA>
C22H28ClNaO6

> <MOLECULAR_WEIGHT>
446.9

> <EXACT_MASS>
446.1472106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04806566855781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.646112355999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.94806770908492

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293595885344

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
110.05

> <JCHEM_REFRACTIVITY>
123.58919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001672

> <NAME>
Cloprostenol sodium

> <DRUG_DRUGBANK_ID>
DB11507

> <DRUG_NAME>
Cloprostenol

> <CAS_NUMBER>
55028-72-3

> <UNII>
886SAV9675

$$$$