Mrv1572001261619162D          

 36 38  0  0  0  0            999 V2000
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   -0.1359   -0.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5778   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9603   -0.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6739    0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0164   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1017    1.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4018   -1.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  8 10  1  1  0  0  0
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  9 13  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001643

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12SCC(CSC(=O)C3=CC=CO3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1

> <INCHI_KEY>
KEQFDTJEEQKVLM-JUODUXDSSA-N

> <FORMULA>
C19H18ClN5O7S3

> <MOLECULAR_WEIGHT>
560.01

> <EXACT_MASS>
559.0056892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
49.82596019385111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
-0.42835950370902737

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.756717003917354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833695394661705

> <JCHEM_PKA_STRONGEST_BASIC>
4.190835797704258

> <JCHEM_POLAR_SURFACE_AREA>
177.42

> <JCHEM_REFRACTIVITY>
124.51459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftiofur hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001643

> <NAME>
Ceftiofur hydrochloride

> <DRUG_DRUGBANK_ID>
DB11485

> <DRUG_NAME>
Ceftiofur

> <CAS_NUMBER>
103980-44-5

> <UNII>
6822A07436

$$$$