Mrv1572004221606542D          

 39 42  0  0  1  0            999 V2000
    6.7715   -4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -4.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    5.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    4.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7096   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 22 26  1  6  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  2  0  0  0  0
 21 28  1  1  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 20 30  1  4  0  0  0
 31 23  2  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 15  1  0  0  0  0
 34 25  1  0  0  0  0
 35 19  1  0  0  0  0
 35 26  1  0  0  0  0
 36 24  1  0  0  0  0
 36 27  1  0  0  0  0
 21 37  1  6  0  0  0
 22 38  1  1  0  0  0
 24 39  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020647

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(=O)OC1=CC=CC(COC(=O)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1

> <INCHI_KEY>
MGKUHWMKIYHWOJ-AOHZBQACSA-N

> <FORMULA>
C27H30N2O6S

> <MOLECULAR_WEIGHT>
510.61

> <EXACT_MASS>
510.182457868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.97402690100667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,5R,6R)-3,3-dimethyl-2-[(3-{[(2-methylpropanoyl)oxy]methyl}phenoxy)carbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.621432352999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.47859167117527

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0209677602914855

> <JCHEM_PKA_STRONGEST_BASIC>
0.5105255530094082

> <JCHEM_POLAR_SURFACE_AREA>
105.5

> <JCHEM_REFRACTIVITY>
134.76499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tobicillin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tobicillin

> <CAS>
151287-22-8

$$$$