Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   19.2756  -10.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2756  -11.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -10.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -10.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -10.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   -9.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -10.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   -9.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -12.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
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  8 12  2  0  0  0  0
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  4 14  1  0  0  0  0
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  1 16  1  6  0  0  0
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 22 24  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB00493

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
GPRBEKHLDVQUJE-QSWIMTSFSA-N

> <FORMULA>
C16H17N5O7S2

> <MOLECULAR_WEIGHT>
455.465

> <EXACT_MASS>
455.056939303

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997502318540711

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77275550745286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.4939365028402722

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.041052368694757

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.728219516555714

> <JCHEM_PKA_STRONGEST_BASIC>
3.583072572942909

> <JCHEM_POLAR_SURFACE_AREA>
173.51

> <JCHEM_REFRACTIVITY>
105.10829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00493

> <SECONDARY_ACCESSION_NUMBERS>
APRD00854

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefotaxime

> <SYNONYMS>
(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; (6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefotaxim; Cefotaxima; Céfotaxime; Cefotaxime; Cefotaximum; Cephotaxime

> <PRODUCTS>
Cefotaxime; Cefotaxime Sodium Sterile; Cefotaxime Sodium for Injection BP; Cefotaxime Sodium for Injection, BP; Cefotaxime and Dextrose; Cefotaxime for Injection USP; Claforan; Claforan - Pws Inj 1.0g/vial; Claforan - Pws Inj 2.0g/vial; Claforan - Pws Inj 500mg/vial; Claforan 0.5gm/vial; Claforan 1gm/vial; Claforan 2gm/vial; Claforan Add-vantage Vials 1gm/vial; Claforan Inj 1gm/add-vantage Vial; Claforan Pws Inj 1.0gm/vial; Claforan Pws Inj 2.0gm/vial; Claforan Pws Inj 500mg/vial

> <INTERNATIONAL_BRANDS>
Rantaksym; Raxim; Spinocef; Sporim; Talcef

> <SALTS>
Cefotaxime sodium

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