Mrv1572001271616292D          

 38 39  0  0  1  0            999 V2000
   -0.2227    9.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    9.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    7.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   15.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   16.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   15.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    9.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   11.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   14.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    9.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   13.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   15.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   12.3601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1277   14.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    9.6286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4524   10.4491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1198    9.2931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2593   10.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207    7.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   15.8430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   12.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    8.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   11.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    8.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    7.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   13.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    9.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   10.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   12.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   10.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   12.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    8.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   10.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    9.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   11.2618    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
 30  1  1  0  0  0  0
 31  3  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 16 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11507

> <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])C(\[H])=C(/[H])[C@@]([H])(O)COC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO6/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)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

> <INCHI_KEY>
VJGGHXVGBSZVMZ-QIZQQNKQSA-N

> <FORMULA>
C22H29ClO6

> <MOLECULAR_WEIGHT>
424.92

> <EXACT_MASS>
424.1652664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48796335251357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.69

> <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>
107.22

> <JCHEM_REFRACTIVITY>
112.75209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11507

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Cloprostenol

> <SYNONYMS>
Cloprostenol

> <SALTS>
Cloprostenol sodium

$$$$