Mrv1652305171805522D          

 26 26  0  0  1  0            999 V2000
    3.9408   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -0.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8316   -0.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    1.1428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6002    1.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7798    1.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8197    2.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4328    2.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    1.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6204    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0494    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4783    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -0.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022108

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1

> <INCHI_KEY>
DLJKPYFALUEJCK-WJDSMEDOSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.065320006187065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
2.891631085666665

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513956756173268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3552946227378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709061809334172

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
105.10889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15(S)-15-methyl-PGF2α

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carboprost Tromethamine

> <CAS>
58551-69-2

$$$$