Mrv1652304062014172D          

 21 22  0  0  0  0            999 V2000
   -0.4375   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.0248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4041    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 11  1  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064093

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)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>
SMDQRGAERNMJJF-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O3S

> <MOLECULAR_WEIGHT>
307.368

> <EXACT_MASS>
307.099062115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76880667941025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.5762906380810242

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.05286791573003

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665883265365885

> <JCHEM_PKA_STRONGEST_BASIC>
7.955675680617948

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
81.2265

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064093

> <GENERIC_NAME>
Tryptophyl-Cysteine

$$$$