Mrv1909 11242015242D          

 32 33  0  0  0  0            999 V2000
    3.5191    2.2006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    3.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7750    2.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0669    0.8294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8516    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -0.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5191   -0.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -0.5054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8120   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -2.2462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0568   -2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   -3.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -2.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  3  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  6  0  0  0
 16 31  1  1  0  0  0
 15 32  1  1  0  0  0
M  CHG  2   1   1  13  -1
M  END
> <DATABASE_ID>
DBSALT003074

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1

> <INCHI_KEY>
YTCZZXIRLARSET-VJRSQJMHSA-M

> <FORMULA>
C24H29NaO5

> <MOLECULAR_WEIGHT>
420.4738

> <EXACT_MASS>
420.191268713

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.037852775325378764

> <JCHEM_AVERAGE_POLARIZABILITY>
44.68068166909738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.5970807350000005

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.785076344202643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200712677771753

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4193389705022526

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
123.55930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003074

> <NAME>
Beraprost sodium

> <DRUG_DRUGBANK_ID>
DB05229

> <DRUG_NAME>
Beraprost

> <CAS_NUMBER>
88475-69-8

> <UNII>
15K99VDU5F

$$$$