Mrv1652304062013342D          

 19 19  0  0  0  0            999 V2000
    3.3809   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063843

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)

> <INCHI_KEY>
DSTWKJOBKSMVCV-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4S

> <MOLECULAR_WEIGHT>
284.331

> <EXACT_MASS>
284.0830777

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.698293901613567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-1.9792055588343314

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395403761027548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4461895554934743

> <JCHEM_PKA_STRONGEST_BASIC>
8.059088919394393

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
72.12089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063843

> <GENERIC_NAME>
Cysteinyl-Tyrosine

$$$$