Mrv1909 06271922392D          

 37 38  0  0  1  0            999 V2000
    6.4410    5.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   12.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   11.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   12.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    6.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    4.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   11.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    5.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   10.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    9.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    8.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    7.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   10.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    8.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2976    6.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2114    6.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5439    5.7028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4044    7.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5844    4.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    8.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    4.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    7.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    6.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    8.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    9.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    5.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    6.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    5.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    7.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  1  0  0  0
 20 15  1  6  0  0  0
 19 20  1  0  0  0  0
 21 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 16  1  0  0  0  0
 20 22  1  0  0  0  0
 23 11  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29  1  1  0  0  0  0
 30  6  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 22 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02588

> <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)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
YFHHIZGZVLHBQZ-KDACTHKWSA-N

> <FORMULA>
C23H32O5

> <MOLECULAR_WEIGHT>
388.504

> <EXACT_MASS>
388.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.986999382206236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.8557210599999983

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.361473126073047

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293595690585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846901073097137

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
111.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02588

> <NAME>
17-Phenyl-Trinor-PGF2alpha

> <UNII>
2683MK55HG

$$$$