Mrv1652304062013342D          

 21 22  0  0  0  0            999 V2000
    2.8974   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    0.9936    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
    2.6866    2.2311    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
    1.9721    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    2.2311    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    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.2311    0.0000 C   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    2.2311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    3.0561    0.0000 N   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
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063842

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3S/c15-10(7-21)13(18)17-12(14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
SYELGNBERZZXAG-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O3S

> <MOLECULAR_WEIGHT>
307.368

> <EXACT_MASS>
307.099062115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.708508549428917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.575649084075504

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981192703150006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8051485253614876

> <JCHEM_PKA_STRONGEST_BASIC>
8.074979940377768

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
81.2265

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063842

> <GENERIC_NAME>
Cysteinyl-Tryptophan

$$$$