1088
  Mrv0541 02231215142D          

 35 37  0  0  1  0            999 V2000
    5.1399   -1.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092   -0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5592   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4467    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2717    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9218    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  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
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01088

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-

> <INCHI_KEY>
InChIKey=CZUMMMDKQYRZDP-JCAXBLPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.39956290836293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
478.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H38O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-phenylethyl 5-[(2Z)-5-hydroxy-4-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.942494925

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
478.6197

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.153434881599377

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723217762466295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8733197738520245

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
139.85299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-phenylethyl 5-[(2Z)-5-hydroxy-4-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-hexahydro-1H-pentalen-2-ylidene]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01088

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Iloprost

$$$$