Mrv0541 02231215062D          

 25 25  0  0  1  0            999 V2000
    8.5222   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.5065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4027   -1.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7375   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4826   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4990    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 10  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00917

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979932987263622

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99510239897604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.688647998816306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525645325

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
99.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00917

> <SECONDARY_ACCESSION_NUMBERS>
APRD00927

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dinoprostone

> <SYNONYMS>
(15S)-prostaglandin E2; (5Z,11α,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid; (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate; (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate; (E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid; (Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid; Dinoproston; Dinoprostona; Dinoprostone; Dinoprostone Prostaglandin E2; Dinoprostonum; PGE2; Prostaglandin E2

> <PRODUCTS>
Cervidil; Dinoprostone; Prepidil; Prepidil Gel; Prostin E2; Prostin E2 Tablets; Prostin E2 Vaginal Gel

> <INTERNATIONAL_BRANDS>
Propess; Prostarmon E; PROSTIN

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