Mrv1652306031606512D          

 25 27  0  0  0  0            999 V2000
    3.3032    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -3.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 S   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  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043381

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)SC(NC1C(O)=O)C1N=C(O)C(N=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)

> <INCHI_KEY>
IIZCCQJEPBWGJU-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5S

> <MOLECULAR_WEIGHT>
365.4

> <EXACT_MASS>
365.104541898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51499305308582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,6-dihydroxy-5-(4-hydroxyphenyl)-2,5-dihydropyrazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-1.5508743822524595

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6837342723474373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8989339964096619

> <JCHEM_PKA_STRONGEST_BASIC>
7.269367245976108

> <JCHEM_POLAR_SURFACE_AREA>
134.74

> <JCHEM_REFRACTIVITY>
90.42569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,6-dihydroxy-5-(4-hydroxyphenyl)-2,5-dihydropyrazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
amoxicillin metabolite

> <CAS>
94659-47-9

$$$$