Mrv1572004191602582D          

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    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM010403

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OCC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(O)COC(=O)C(C)=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3

> <INCHI_KEY>
AMFGWXWBFGVCKG-UHFFFAOYSA-N

> <FORMULA>
C29H36O8

> <MOLECULAR_WEIGHT>
512.599

> <EXACT_MASS>
512.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.12931207005444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.348494100000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.937244165664186

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.335184174336224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3953199220419092

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
149.06190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delton

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-methyl-, 1,1'-[(1-methylethylidene)bis[4,1-phenyleneoxy(2-hydroxy-3,1-propanediyl)]] ester

> <CAS>
1565-94-2

> <SYNONYMS>
2-hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoate; Bisphenol A glycidyl methacrylate

$$$$