Mrv0541 02231219342D          

 25 25  0  0  1  0            999 V2000
   19.3042  -14.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4067  -18.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7563  -16.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457  -18.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873  -16.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186  -14.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7331  -14.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7331  -13.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4543  -17.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8412  -17.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4477  -12.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2390  -17.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0566  -17.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4477  -12.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8521  -16.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4435  -18.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1621  -11.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917  -17.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9716  -17.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6367  -17.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3042  -16.6787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7167  -17.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588  -17.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186  -15.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3042  -15.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
 18  2  1  6  0  0  0
 19  3  1  6  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 20 15  1  6  0  0  0
 16 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  1  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002685

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/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/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
DZUXGQBLFALXCR-CDIPTNKSSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52735951715222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.9729760739999986

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.519069517996815

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405126944977326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263152376154268

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.3541

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin f1α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002685

> <GENERIC_NAME>
Prostaglandin F1a

> <SYNONYMS>
3,5-dihydroxy-2-(3-hydroxy-1-octenyl)- (8CI)-cyclopentaneheptanoate; 3,5-dihydroxy-2-(3-hydroxy-1-octenyl)- (8CI)-cyclopentaneheptanoic acid; 9a,11a,15(S)-trihydroxy-13-trans-prostenoate; 9a,11a,15(S)-trihydroxy-13-trans-prostenoic acid; prostaglandin F1; Prostaglandin F1alpha

$$$$