Mrv0541 02241220342D          

 32 35  0  0  0  0            999 V2000
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   -1.6033   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8362    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4773    0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2495   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1461   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6299   -0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028858

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2)N1C=C(CC(N)C(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
DETVQFQGSVEQBH-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O4

> <MOLECULAR_WEIGHT>
434.4876

> <EXACT_MASS>
434.19540534

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64462408895993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)-1H-indol-1-yl]ethyl}-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.5556303262712219

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.789725391912555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1869672083971206

> <JCHEM_PKA_STRONGEST_BASIC>
9.690744670792416

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
119.8818

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1-{1-[3-(2-amino-2-carboxyethyl)indol-1-yl]ethyl}indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1'-Ethylidenebistryptophan

> <CAS>
132685-02-0

$$$$