Mrv1652306031606032D          

 23 24  0  0  1  0            999 V2000
   -4.0000    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    3.9238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    3.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    3.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    3.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    3.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  6  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
  6 16  1  1  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042661

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(O)[C@@]1([H])C(=O)N2C(C(O)=O)=C(C[C@]12[H])SCCNC=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
ZSKVGTPCRGIANV-LKEWCRSYSA-N

> <FORMULA>
C12H17N3O4S

> <MOLECULAR_WEIGHT>
299.35

> <EXACT_MASS>
299.093977213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.794628417028196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-3.7971620297050603

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00096404473388

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.63360877444616

> <JCHEM_PKA_STRONGEST_BASIC>
11.799069647837921

> <JCHEM_POLAR_SURFACE_AREA>
113.72000000000001

> <JCHEM_REFRACTIVITY>
86.13619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(5R,6S)-3-({2-[(aminomethylidene)amino]ethyl}sulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <CAS>
64221-86-9

$$$$