Mrv0541 04191212172D          

 30 33  0  0  1  0            999 V2000
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   15.7157  -12.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1446  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1446  -11.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -11.3881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8907  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8907  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4618  -11.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4618  -12.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -13.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8700  -13.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6393  -13.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9401  -12.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01327

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

> <INCHI_KEY>
MLYYVTUWGNIJIB-BXKDBHETSA-N

> <FORMULA>
C14H14N8O4S3

> <MOLECULAR_WEIGHT>
454.507

> <EXACT_MASS>
454.030013046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000068540897671

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56867593652758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.5194100909999997

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.870217504150338

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.835302418715249

> <JCHEM_PKA_STRONGEST_BASIC>
0.25799005318157675

> <JCHEM_POLAR_SURFACE_AREA>
156.08999999999997

> <JCHEM_REFRACTIVITY>
119.8562

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01327

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefazolin

> <SYNONYMS>
(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefamezin; Cefazolin; Cefazolina; Cefazoline; Cefazolinum; Cephamezine; Cephazolidin; Cephazolin; Cephazoline; CEZ

> <PRODUCTS>
Ancef; Ancef Inj Pws 10gm/vial USP; Ancef Inj Pws 1gm/vial USP; Ancef Inj Pws 500mg/vial USP; Cefazolin; Cefazolin Injection, USP; Cefazolin Sodium; Cefazolin Sodium for Injection BP; Cefazolin for Injection; Cefazolin for Injection USP; Cefazolin for Injection, USP; Kefzol; Kefzol Add-vantage Inj 1gm/vial; Kefzol Add-vantage Inj 500mg/vial; Sterile Cefazolin Sodium

> <INTERNATIONAL_BRANDS>
Elzogram; Zolicef

> <SALTS>
Cefazolin sodium

$$$$