Mrv1718003261816472D          

 37 40  0  0  0  0            999 V2000
   -0.3570    0.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4688   -0.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0760    0.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -0.3108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -0.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    2.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 24 10  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
 29 22  1  0  0  0  0
 30 22  2  0  0  0  0
 31  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 23  1  0  0  0  0
  4 37  1  6  0  0  0
  2  4  1  0  0  0  0
 19 13  1  0  0  0  0
 32 34  2  0  0  0  0
 11 12  2  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>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

> <FORMULA>
C20H20N6O9S

> <MOLECULAR_WEIGHT>
520.473

> <EXACT_MASS>
520.101246958

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2723721465878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5275299023657887

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810763276869573

> <JCHEM_PKA_STRONGEST_BASIC>
-1.665511338351454

> <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; investigational

> <GENERIC_NAME>
Latamoxef

> <SYNONYMS>
Festamoxin; Lamoxactam; Latamoxef; Latamoxefum; Moxalactam

> <SALTS>
Latamoxef disodium

$$$$