Mrv2104 09152311362D          

 21 21  0  0  1  0            999 V2000
    2.8579   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002344

> <DATABASE_NAME>
phytohub

> <SMILES>
NC(CSC(=S)NCC1=CC=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O3S2/c14-10(12(19)15-7-11(17)18)8-21-13(20)16-6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,19)(H,16,20)(H,17,18)

> <INCHI_KEY>
PBUQVGIZUISGNC-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O3S2

> <MOLECULAR_WEIGHT>
327.42

> <EXACT_MASS>
327.071133767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8153474243469736

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89967238155703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanamido}acetic acid

> <JCHEM_LOGP>
-1.5532658304285782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.790869515168474

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5234907330786864

> <JCHEM_PKA_STRONGEST_BASIC>
7.839060695324104

> <JCHEM_POLAR_SURFACE_AREA>
104.45000000000002

> <JCHEM_REFRACTIVITY>
86.67179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-amino-3-[(benzylcarbamothioyl)sulfanyl]propanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$