Mrv1652306031609452D          

 38 42  0  0  1  0            999 V2000
   -4.4510    2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1510    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    1.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    4.2760    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8655    4.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6541    2.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -0.4290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    3.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 17 26  1  6  0  0  0
 26 19  2  0  0  0  0
 27 16  2  0  0  0  0
 28  8  2  0  0  0  0
 28  9  1  0  0  0  0
 28 15  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 19 30  1  4  0  0  0
 31 20  2  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34  1  1  0  0  0  0
 34 27  1  0  0  0  0
 35 10  1  0  0  0  0
 35 21  1  0  0  0  0
 36 11  1  0  0  0  0
 36 23  1  0  0  0  0
 17 37  1  1  0  0  0
 38 21  1  0  0  0  0
M  CHG  2  28   1  33  -1
M  END
> <DATABASE_ID>
CHEM045845

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C12SCC(C[N+]3=CC=CC4=C3CCCC4)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/b27-16-/t17-,21?/m1/s1

> <INCHI_KEY>
YWKJNRNSJKEFMK-HHHQYWCBSA-N

> <FORMULA>
C23H24N6O5S2

> <MOLECULAR_WEIGHT>
528.6

> <EXACT_MASS>
528.124960245

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85698147469367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(7R)-2-carboxy-7-{[(2Z)-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-en-3-yl]methyl}-5,6,7,8-tetrahydroquinolin-1-ium

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-2.143963194805079

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8307286489804646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158791766501036

> <JCHEM_PKA_STRONGEST_BASIC>
0.720960956006601

> <JCHEM_POLAR_SURFACE_AREA>
154.38

> <JCHEM_REFRACTIVITY>
159.20769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(7R)-2-carboxy-7-{[(2Z)-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-en-3-yl]methyl}-5,6,7,8-tetrahydroquinolin-1-ium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cefquinome

$$$$