Mrv1652306031607032D          

 39 42  0  0  1  0            999 V2000
    6.6745    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    5.1967    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
    3.8339    2.2135    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
    5.8540    3.7285    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
    5.4415    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    5.2829    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
    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
    0.4956   -0.4043    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
   -2.0042   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.0039    0.0000 N   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
    0.1258   -1.7845    0.0000 N   0  0  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
    6.9331    6.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    4.6155    0.0000 O   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  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3679    0.0000 O   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
   -2.2177   -0.8440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    4.2715    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
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22  7  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 13 24  1  6  0  0  0
 24 15  2  0  0  0  0
 25 12  2  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  2  0  0  0  0
 28 11  1  0  0  0  0
 15 29  1  4  0  0  0
 30 16  2  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 33  2  1  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 17  1  0  0  0  0
 35  6  1  0  0  0  0
 35 19  1  0  0  0  0
 36  5  1  0  0  0  0
 36 20  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 13 38  1  1  0  0  0
 17 39  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043563

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N\OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1

> <INCHI_KEY>
XDZKBRJLTGRPSS-ZSKFQXOHSA-N

> <FORMULA>
C20H20N6O7S4

> <MOLECULAR_WEIGHT>
584.66

> <EXACT_MASS>
584.027631704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
57.18744539696371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2E)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.9257964639999998

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7366449186976776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1157487059963622

> <JCHEM_PKA_STRONGEST_BASIC>
1.3196358846725684

> <JCHEM_POLAR_SURFACE_AREA>
197.85999999999999

> <JCHEM_REFRACTIVITY>
150.23719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2E)-1-hydroxy-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <CAS>
69739-16-8

$$$$