Mrv1652306031605582D          

 30 31  0  0  1  0            999 V2000
   -2.3059    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7385    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -1.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7553   -1.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1904   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9113   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4197   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.2300    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
   -6.2167   -1.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0741    2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -0.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -2.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    0.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -1.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  1  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 12 21  1  4  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
  9 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  1  0  0  0
 13 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042572

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(C(O)=N[C@]([H])(C(O)=O)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1

> <INCHI_KEY>
LHHKJQFIKHAUIA-MPPDQPJWSA-N

> <FORMULA>
C16H21N3O6S

> <MOLECULAR_WEIGHT>
383.42

> <EXACT_MASS>
383.115106582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.011358978192824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-[(R)-{[(2R)-2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-3.835306142681656

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8974896902871716

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.277002919865914

> <JCHEM_PKA_STRONGEST_BASIC>
8.6459081410413

> <JCHEM_POLAR_SURFACE_AREA>
165.46999999999997

> <JCHEM_REFRACTIVITY>
93.1039

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-[(R)-{[(2R)-2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
AMX penicilloic acid

$$$$