Mrv1652306031606372D          

 42 46  0  0  1  0            999 V2000
    4.1358    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -3.3783    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
    0.9760    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1648    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
    5.2628    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3679    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
    4.5483    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    5.5135    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
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    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
    2.4049    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
    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  2  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
    3.1194    4.2760    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  2  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
    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
    4.9608    2.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    1.3885    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
    3.8339    2.2135    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
    4.5483    1.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 25 22  2  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 23  2  0  0  0  0
 24 30  1  6  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 23 32  1  4  0  0  0
 33 27  2  0  0  0  0
 34 29  2  0  0  0  0
 37 26  1  0  0  0  0
 37 29  1  0  0  0  0
 38 22  1  0  0  0  0
 39 18  1  0  0  0  0
 39 28  1  0  0  0  0
 40  1  1  0  0  0  0
 40 35  2  0  0  0  0
 40 36  2  0  0  0  0
 40 38  1  0  0  0  0
 24 41  1  1  0  0  0
 28 42  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043123

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SCC(OS(C)(=O)=O)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26N2O7S2/c1-40(35,36)38-22-18-39-28-24(30-23(32)17-19-11-5-2-6-12-19)27(33)31(28)25(22)29(34)37-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m1/s1

> <INCHI_KEY>
NWRAKIYILKAIFB-UFHPHHKVSA-N

> <FORMULA>
C29H26N2O7S2

> <MOLECULAR_WEIGHT>
578.65

> <EXACT_MASS>
578.118143533

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
57.17220274510923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-3-(methanesulfonyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.9863315783333344

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.551854939471472

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.697794043200201

> <JCHEM_PKA_STRONGEST_BASIC>
0.2948459627683787

> <JCHEM_POLAR_SURFACE_AREA>
122.57

> <JCHEM_REFRACTIVITY>
150.6809

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6R,7R)-2-[(diphenylmethoxy)carbonyl]-3-(methanesulfonyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(methylsulfonyl)oxy]-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-

> <CAS>
92096-37-2

$$$$