Mrv1572004221604202D          

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M  END
> <DATABASE_ID>
CHEM017902

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.[H][C@](C)(CC1=CC=C(OC)C=C1)NC[C@@]([H])(O)C1=CC(N=CO)=C(O)C=C1.[H][C@](C)(CC1=CC=C(OC)C=C1)NC[C@@]([H])(O)C1=CC(N=CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1

> <INCHI_KEY>
OBRNDARFFFHCGE-PERKLWIXSA-N

> <FORMULA>
C42H52N4O12

> <MOLECULAR_WEIGHT>
804.894

> <EXACT_MASS>
804.35817313

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02927067070072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}carboximidic acid)

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.9635551466794141

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.168875188833455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5966571809564045

> <JCHEM_PKA_STRONGEST_BASIC>
9.962147267768167

> <JCHEM_POLAR_SURFACE_AREA>
94.31000000000002

> <JCHEM_REFRACTIVITY>
98.6266

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}carboximidic acid); fumaric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Formoterol hemifumarate

> <CAS>
43229-80-7

> <TYPES>
Human Neurotoxin

$$$$