Mrv1652306031608482D          

 35 36  0  0  1  0            999 V2000
   10.9752   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1578    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2973   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4041    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -2.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9752    0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5933    1.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2607   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8087    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -3.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098   -0.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904   -0.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -2.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -0.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8318   -1.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462    0.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1956    2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.8278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752    1.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0099    2.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  6  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  6  0  0  0
 13 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 14 24  1  1  0  0  0
 24 16  2  0  0  0  0
 25  6  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 16 26  1  4  0  0  0
 17 27  1  4  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 31  2  1  0  0  0  0
 31  7  1  0  0  0  0
 11 32  1  1  0  0  0
 13 33  1  6  0  0  0
 14 34  1  1  0  0  0
 15 35  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045066

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CCSC)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N6O5S/c1-11(23-17(27)13(20)5-7-31-2)16(26)24-14(8-12-9-21-10-22-12)18(28)25-6-3-4-15(25)19(29)30/h9-11,13-15H,3-8,20H2,1-2H3,(H,21,22)(H,23,27)(H,24,26)(H,29,30)/t11-,13-,14-,15-/m0/s1

> <INCHI_KEY>
CSMLDYVDBBFUJF-MXAVVETBSA-N

> <FORMULA>
C19H30N6O5S

> <MOLECULAR_WEIGHT>
454.55

> <EXACT_MASS>
454.199839264

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74867616815146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.9520394958355944

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.616401818367739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.067854140030864

> <JCHEM_PKA_STRONGEST_BASIC>
9.589130230998215

> <JCHEM_POLAR_SURFACE_AREA>
177.48999999999998

> <JCHEM_REFRACTIVITY>
115.77239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
MAHP

$$$$