Mrv1652304032019062D          

 28 28  0  0  0  0            999 V2000
   -1.8346    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    5.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    3.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    5.7777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  1  4  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062556

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CS)C(O)=NC(CS)C(O)=NC(CC(O)=O)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O7S2/c16-7(5-27)12(22)18-9(6-28)13(23)17-8(4-11(20)21)14(24)19-3-1-2-10(19)15(25)26/h7-10,27-28H,1-6,16H2,(H,17,23)(H,18,22)(H,20,21)(H,25,26)

> <INCHI_KEY>
DKZZUBANFHKYBC-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O7S2

> <MOLECULAR_WEIGHT>
436.5

> <EXACT_MASS>
436.108641477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.115614871997906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.38201952092883

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3458421985845757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.819051628793089

> <JCHEM_PKA_STRONGEST_BASIC>
9.06291495803711

> <JCHEM_POLAR_SURFACE_AREA>
186.10999999999999

> <JCHEM_REFRACTIVITY>
102.60999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({2-[(2-amino-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062556

> <GENERIC_NAME>
Cys-Cys-Asp-Pro

$$$$