AA24247
119478-56-7 | (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate
Manufacturer: A2B Chem
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CatalogNumber
AA24247
ChemicalName
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate
CasNumber
119478-56-7
MolecularFormula
C17H31N3O8S
MolecularWeight
437.5083
MdlNumber
MFCD27953031
Smiles
C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O.O.O.O
Complexity
679
Covalently-bondedUnitCount
4
DefinedAtomStereocenterCount
6
HeavyAtomCount
29
HydrogenBondAcceptorCount
10
HydrogenBondDonorCount
6
RotatableBondCount
5
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CatalogNumber: AA24247
ChemicalName: (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate
CasNumber: 119478-56-7
MolecularFormula: C17H31N3O8S
MolecularWeight: 437.5083
MdlNumber: MFCD27953031
Smiles: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O.O.O.O
Complexity: 679
Covalently-bondedUnitCount: 4
DefinedAtomStereocenterCount: 6
HeavyAtomCount: 29
HydrogenBondAcceptorCount: 10
HydrogenBondDonorCount: 6
RotatableBondCount: 5
CatalogNumber:
AA24247
ChemicalName:
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid trihydrate
CasNumber:
119478-56-7
MolecularFormula:
C17H31N3O8S
MolecularWeight:
437.5083
MdlNumber:
MFCD27953031
Smiles:
C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O.O.O.O
Complexity:
679
Covalently-bondedUnitCount:
4
DefinedAtomStereocenterCount:
6
HeavyAtomCount:
29
HydrogenBondAcceptorCount:
10
HydrogenBondDonorCount:
6
RotatableBondCount:
5
CatalogNumber: AA24248
ChemicalName: Danofloxacin mesylate
CasNumber: 119478-55-6
MolecularFormula: C20H24FN3O6S
MolecularWeight: 453.4845
MdlNumber: MFCD00673687
Smiles: CS(=O)(=O)O.CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
Complexity: 772
Covalently-bondedUnitCount: 2
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 31
HydrogenBondAcceptorCount: 10
HydrogenBondDonorCount: 2
RotatableBondCount: 3
CatalogNumber:
AA24248
ChemicalName:
Danofloxacin mesylate
CasNumber:
119478-55-6
MolecularFormula:
C20H24FN3O6S
MolecularWeight:
453.4845
MdlNumber:
MFCD00673687
Smiles:
CS(=O)(=O)O.CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
Complexity:
772
Covalently-bondedUnitCount:
2
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
31
HydrogenBondAcceptorCount:
10
HydrogenBondDonorCount:
2
RotatableBondCount:
3
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Smiles: CCCCCC=CC[C@H](/C=C/c1cccc(n1)C[C@H](CCCCO)O)O
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CCCCCC=CC[C@H](/C=C/c1cccc(n1)C[C@H](CCCCO)O)O
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Smiles: CN1CCN(CC1)c1c(F)cc2c3c1OCc1n3c(c(c2=O)C(=O)O)sc1.Cl
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Smiles:
CN1CCN(CC1)c1c(F)cc2c3c1OCc1n3c(c(c2=O)C(=O)O)sc1.Cl
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