Mrv1572004221606262D          

 42 44  0  0  1  0            999 V2000
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    1.4722   -2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6637    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9492    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5749   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0039   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0039   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5903    1.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
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 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  1  1  1  0  0  0
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 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
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 29 18  1  0  0  0  0
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 33 31  1  0  0  0  0
 30 34  1  6  0  0  0
 31 35  1  6  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 21 40  1  6  0  0  0
 30 41  1  6  0  0  0
 31 42  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020135

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@@](C)(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2.C4H6O6/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27;5-1(3(7)8)2(6)4(9)10/h2-7,10-13,21H,8-9,14-20H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-;1-,2-/m11/s1

> <INCHI_KEY>
ACRMUSVWIFZVSM-JTHHODAVSA-N

> <FORMULA>
C29H38N2O8

> <MOLECULAR_WEIGHT>
542.629

> <EXACT_MASS>
542.262816192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
44.000364938530296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.7531146

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7677237438102935

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
117.37479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; dextromoramide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dextromoramide tartrate

> <CAS>
2922-44-3

$$$$