Mrv1572004221603132D          

 26 28  0  0  1  0            999 V2000
    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
   -2.0871    5.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    3.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    3.4484    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
    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
   -1.1009    3.7209    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
   -0.7310    0.3489    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
    1.1649   -0.7204    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
    0.2794    3.3511    0.0000 H   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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 14  1  6  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 10 16  1  1  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 13 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016558

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=N/[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1

> <INCHI_KEY>
BWWVAEOLVKTZFQ-ISVUSNJMSA-N

> <FORMULA>
C15H23N3O3S

> <MOLECULAR_WEIGHT>
325.43

> <EXACT_MASS>
325.146012787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.101103235913094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(E)-[(azepan-1-yl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.5483665752800043

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778436422807125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302457911641027

> <JCHEM_PKA_STRONGEST_BASIC>
7.915651222614097

> <JCHEM_POLAR_SURFACE_AREA>
73.21

> <JCHEM_REFRACTIVITY>
84.30689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amdinocillin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amdinocillin

> <CAS>
32887-01-7

$$$$