Mrv1652306031606172D          

 33 35  0  0  1  0            999 V2000
   -3.2588   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -5.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -4.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   -5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -3.2337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7425   -3.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   -2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0280   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -3.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -4.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -1.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -4.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -3.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -4.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
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 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  6  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  2  0  0  0  0
 17 23  1  1  0  0  0
 24  5  1  0  0  0  0
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 24 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 16 26  1  4  0  0  0
 27 19  2  0  0  0  0
 28 21  2  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 17 31  1  6  0  0  0
 18 32  1  1  0  0  0
 20 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042831

> <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)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1

> <INCHI_KEY>
AFKRZUUZFWTBCC-WSTZPKSXSA-N

> <FORMULA>
C22H31N3O4S

> <MOLECULAR_WEIGHT>
433.57

> <EXACT_MASS>
433.203527664

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.03295894169804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
0.07496521542586215

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.478718376810992

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.179382323688108

> <JCHEM_PKA_STRONGEST_BASIC>
8.962094290351601

> <JCHEM_POLAR_SURFACE_AREA>
82.44000000000001

> <JCHEM_REFRACTIVITY>
117.33489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,5R,6R)-2-{[2-(diethylamino)ethoxy]carbonyl}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
ephicillin

> <CAS>
3689-73-4

$$$$