Mrv1652309112108372D          

 37 41  0  0  0  0            999 V2000
   -3.3963   -6.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -5.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -3.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -3.0575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -1.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -2.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.3084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  24   1  37  -1
M  END
> <DATABASE_ID>
HMDB0249759

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)

> <INCHI_KEY>
JUVHVMCKLDZLGN-UHFFFAOYSA-N

> <FORMULA>
C21H26N8O6S2

> <MOLECULAR_WEIGHT>
550.61

> <EXACT_MASS>
550.141672937

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.43069948598973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-5.859298415924811

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.89891062979365

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.089607878308891

> <JCHEM_PKA_STRONGEST_BASIC>
3.644663600302476

> <JCHEM_POLAR_SURFACE_AREA>
206.02

> <JCHEM_REFRACTIVITY>
157.25400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0249759

> <GENERIC_NAME>
Cefclidin

$$$$