45040448
  Mrv2104 01102319122D          

 37 36  0  0  1  0            999 V2000
    6.3799    1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.4279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098    2.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  2  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 37  1  0  0  0  0
 10 30  2  0  0  0  0
 15 11  1  6  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 12 32  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 33  1  0  0  0  0
 20 14  1  1  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002866

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)CN([H])C(=O)[C@H](CSC(=S)N([H])CCCCS(C)=O)N([H])C(=O)CC[C@H](N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1

> <INCHI_KEY>
ROARKYNVUQLTDP-QGQIPBJJSA-N

> <FORMULA>
C16H28N4O7S3

> <MOLECULAR_WEIGHT>
484.6

> <EXACT_MASS>
484.11201278

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2533540359780035

> <JCHEM_AVERAGE_POLARIZABILITY>
49.0130317150333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-5.111198205171648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7121504600172655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.793432878202649

> <JCHEM_PKA_STRONGEST_BASIC>
9.318052080363202

> <JCHEM_POLAR_SURFACE_AREA>
187.92000000000002

> <JCHEM_REFRACTIVITY>
118.38559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$