4570
  Mrv0541 02231217462D          

 37 40  0  0  1  0            999 V2000
    3.6702    1.1240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819   -1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849    0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    2.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5281    0.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8319   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6569   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -0.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  9 29  2  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 12  1  1  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  6  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04570

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

> <INCHI_KEY>
InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2356485771484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
520.101246958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N6O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.17177606533333378

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
520.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6097737028106787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.920229064272795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.726416469001796

> <JCHEM_POLAR_SURFACE_AREA>
206.3

> <JCHEM_REFRACTIVITY>
133.70409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latamoxef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04570

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Latamoxef

$$$$