Mrv1909 01172019232D          

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    1.2375   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    0.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8987    0.1856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8262   -0.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4450   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13470

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@H]2NC(=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-BGZQYGJUSA-N

> <FORMULA>
C20H20N6O7S4

> <MOLECULAR_WEIGHT>
584.669

> <EXACT_MASS>
584.027629784

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9972317928465264

> <JCHEM_AVERAGE_POLARIZABILITY>
56.470291159333684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.24040378778453186

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.205935426635165

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.683383410719549

> <JCHEM_PKA_STRONGEST_BASIC>
3.44944209892442

> <JCHEM_POLAR_SURFACE_AREA>
197.39999999999998

> <JCHEM_REFRACTIVITY>
136.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefodizime

> <SYNONYMS>
CDZM; Cefodizima; Cefodizime; Cefodizimum

> <SALTS>
Cefodizime sodium

$$$$