Mrv1909 07182219572D          

 35 38  0  0  0  0            999 V2000
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   -2.3543    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1372    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1503    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16840

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@@H](C)C(SC3CN(C3)C3=NCCS3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(=O)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1

> <INCHI_KEY>
SNUDIPVBUUXCDG-QHSBEEBCSA-N

> <FORMULA>
C22H31N3O6S2

> <MOLECULAR_WEIGHT>
497.63

> <EXACT_MASS>
497.165428078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.15587660559486935

> <JCHEM_AVERAGE_POLARIZABILITY>
53.3872736572703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,5S,6S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.5921878199999997

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.871889635538885

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998236438020543

> <JCHEM_PKA_STRONGEST_BASIC>
6.266375037313737

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
127.42649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16840

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tebipenem pivoxil

> <SYNONYMS>
Tebipenem pivoxil

$$$$