Mrv2304 03142420092D          

 24 25  0  0  0  0            999 V2000
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   -1.2599    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2987   -1.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4857   -0.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4857   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -0.8642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0834   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5605   -0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6276    1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5046    2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03768

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])CC(C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-3-4-5-11(2)16(19)7-6-14-15-9-13(18(21)22)8-12(15)10-17(14)20/h6-7,11-17,19-20H,5,8-10H2,1-2H3,(H,21,22)/b7-6+/t11?,12-,13?,14+,15-,16+,17+/m0/s1

> <INCHI_KEY>
YTVUVYIYUCATBP-NWTVIZLBSA-N

> <FORMULA>
C18H26O4

> <MOLECULAR_WEIGHT>
306.402

> <EXACT_MASS>
306.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13922806473250707

> <JCHEM_AVERAGE_POLARIZABILITY>
34.982214262887645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalene-2-carboxylic acid

> <JCHEM_LOGP>
2.4476505149999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.153434928946293

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.270223080419377

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8937174533141464

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
85.9541

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03768

> <NAME>
Tetranor-iloprost

$$$$