Mrv1572004221604492D          

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M  END
> <DATABASE_ID>
CHEM018393

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC1C3=CC=CC=C3CCC3=CC=CC=C13)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,20+;

> <INCHI_KEY>
CHQGYMXXKZPWOI-BWSPSPBFSA-N

> <FORMULA>
C29H35NO8

> <MOLECULAR_WEIGHT>
525.598

> <EXACT_MASS>
525.236267091

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
38.692701338610625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.7485173493333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551653468913269

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
102.52059999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane; citric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Deptropine citrate

> <CAS>
2169-75-7

$$$$