Mrv1652309022204552D          

 43 42  0  0  1  0            999 V2000
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    8.7799   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0491   -6.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980   -5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4721   -6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7412   -6.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5873   -6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3363   -6.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](C)CCCCC\C(C)=C/C(=O)OCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1

> <INCHI_KEY>
UVAQPIXHYOHSAY-XOTFYESOSA-N

> <FORMULA>
C35H64O7S

> <MOLECULAR_WEIGHT>
628.95

> <EXACT_MASS>
628.437275575

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.29084350418677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.991745622333337

> <ALOGPS_LOGS>
-7.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9841616478543669

> <JCHEM_PKA_STRONGEST_BASIC>
-6.605570291528671

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
178.36880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2Z,9R)-9-[(15Z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0147331

> <GENERIC_NAME>
2-{[(2z,9r)-9-[(15z)-docos-15-enoyloxy]-3-methyldec-2-enoyl]oxy}ethanesulfonic acid

$$$$