Mrv1652306031608162D          

 33 36  0  0  0  0            999 V2000
    5.9773    6.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  4  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
 31  1  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 32 24  1  0  0  0  0
 33 14  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044464

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(COC(=O)C2=C(CCl)CSC3C(N=C(O)CC4=CC=CC=C4)C(=O)N23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)

> <INCHI_KEY>
KFCMZNUGNLCSJQ-UHFFFAOYSA-N

> <FORMULA>
C24H23ClN2O5S

> <MOLECULAR_WEIGHT>
486.97

> <EXACT_MASS>
486.1016207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.5759863611836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(chloromethyl)-2-{[(4-methoxyphenyl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.782491347333333

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61677669978597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.92817868427529

> <JCHEM_PKA_STRONGEST_BASIC>
0.3391371234583237

> <JCHEM_POLAR_SURFACE_AREA>
88.43

> <JCHEM_REFRACTIVITY>
127.17019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(chloromethyl)-2-{[(4-methoxyphenyl)methoxy]carbonyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-methoxybenzyl 3-chloromethyl-5-oxo-6-phenylacetamido-(2H)5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <CAS>
104146-10-3

$$$$