Mrv1909 12231917472D          

 51 55  0  0  0  0            999 V2000
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  6  7  1  0  0  0  0
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  9  8  1  0  0  0  0
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 21 19  1  0  0  0  0
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 44 45  2  0  0  0  0
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 47 28  1  0  0  0  0
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 49 47  1  0  0  0  0
 49 26  1  0  0  0  0
  2 49  1  0  0  0  0
  1 50  2  0  0  0  0
  1 51  1  0  0  0  0
M  CHG  2   5   1  51  -1
M  END
> <DATABASE_ID>
DB14879

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C[N+]3(CCNC(=O)C4=C(Cl)C(O)=C(O)C=C4)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1

> <INCHI_KEY>
DBPPRLRVDVJOCL-FQRUVTKNSA-N

> <FORMULA>
C30H34ClN7O10S2

> <MOLECULAR_WEIGHT>
752.21

> <EXACT_MASS>
751.1497104

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2357637375182846

> <JCHEM_AVERAGE_POLARIZABILITY>
72.74064073554177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-{2-[(2-chloro-3,4-dihydroxyphenyl)formamido]ethyl}pyrrolidin-1-ium

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-2.929949313712081

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2392358801716195

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.63808874810147

> <JCHEM_PKA_STRONGEST_BASIC>
4.046301371564534

> <JCHEM_POLAR_SURFACE_AREA>
256.9

> <JCHEM_REFRACTIVITY>
204.0978

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14879

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefiderocol

> <SYNONYMS>
Cefiderocol

> <PRODUCTS>
Fetcroja; Fetroja

> <SALTS>
Cefiderocol sulfate tosylate

$$$$