Mrv0541 08131209382D          

 30 33  0  0  0  0            999 V2000
    5.9773    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0471    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
    3.8339    2.2135    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
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    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
    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
    4.5483    1.8010    0.0000 N   0  3  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
    3.1194    3.4510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.0039    0.0000 S   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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 15 20  1  6  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  4  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
M  CHG  2  21   1  26  -1
M  END
> <DATABASE_ID>
FDB016901

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

> <INCHI_KEY>
CZTQZXZIADLWOZ-CRAIPNDOSA-N

> <FORMULA>
C19H17N3O4S2

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.066047427

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.487163034228416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.2744662788050785

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.167036352754299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2677238200677863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.016566255740443014

> <JCHEM_POLAR_SURFACE_AREA>
96.91

> <JCHEM_REFRACTIVITY>
117.79649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deflorin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016901

> <GENERIC_NAME>
Floridin

$$$$