Mrv1652304062014232D          

 27 29  0  0  0  0            999 V2000
    0.1565    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    0.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064127

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)

> <INCHI_KEY>
BMPPMAOOKQJYIP-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.3984

> <EXACT_MASS>
367.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64005344321646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.27192043992482556

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518595826996908

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7181253817741275

> <JCHEM_PKA_STRONGEST_BASIC>
8.02069388088229

> <JCHEM_POLAR_SURFACE_AREA>
128.44

> <JCHEM_REFRACTIVITY>
100.10010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064127

> <GENERIC_NAME>
Tyrosyl-Tryptophan

$$$$