Mrv1652306031605582D          

 26 27  0  0  1  0            999 V2000
   -3.9378    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9135   -3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4521   -3.5306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1165   -2.7769    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
   -3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -4.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -2.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -3.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -2.1095    0.0000 O   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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.2695    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -2.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    0.3745    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
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  1  0  0  0
 11  8  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  6  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 11 16  1  1  0  0  0
 17  7  1  4  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 12 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042573

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,12+/m1/s1

> <INCHI_KEY>
HLJHSXSJKLJNKE-UTUOFQBUSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125277342

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55504013781277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-3.343304076427987

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2288582797054652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.587669958189566

> <JCHEM_PKA_STRONGEST_BASIC>
8.649304175512025

> <JCHEM_POLAR_SURFACE_AREA>
128.17

> <JCHEM_REFRACTIVITY>
87.274

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
AMX penilloic acid

> <CAS>
178738-48-2

$$$$