AI68902
1847-24-1 | Flucloxacillin sodium
Manufacturer: A2B Chem
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CatalogNumber
AI68902
ChemicalName
Flucloxacillin sodium
CasNumber
1847-24-1
MolecularFormula
C19H16ClFN3NaO5S
MolecularWeight
475.8536
MdlNumber
MFCD01682162
Smiles
O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)[O-])C(S2)(C)C.[Na+]
Complexity
764
Covalently-bondedUnitCount
2
DefinedAtomStereocenterCount
3
HeavyAtomCount
31
HydrogenBondAcceptorCount
8
HydrogenBondDonorCount
1
RotatableBondCount
4
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CatalogNumber: AI68902
ChemicalName: Flucloxacillin sodium
CasNumber: 1847-24-1
MolecularFormula: C19H16ClFN3NaO5S
MolecularWeight: 475.8536
MdlNumber: MFCD01682162
Smiles: O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)[O-])C(S2)(C)C.[Na+]
Complexity: 764
Covalently-bondedUnitCount: 2
DefinedAtomStereocenterCount: 3
HeavyAtomCount: 31
HydrogenBondAcceptorCount: 8
HydrogenBondDonorCount: 1
RotatableBondCount: 4
CatalogNumber:
AI68902
ChemicalName:
Flucloxacillin sodium
CasNumber:
1847-24-1
MolecularFormula:
C19H16ClFN3NaO5S
MolecularWeight:
475.8536
MdlNumber:
MFCD01682162
Smiles:
O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)[O-])C(S2)(C)C.[Na+]
Complexity:
764
Covalently-bondedUnitCount:
2
DefinedAtomStereocenterCount:
3
HeavyAtomCount:
31
HydrogenBondAcceptorCount:
8
HydrogenBondDonorCount:
1
RotatableBondCount:
4
CatalogNumber: __
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Smiles: N#CCCOP(N(C(C)C)C(C)C)O[C@H]1C[C@@H](O[C@@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
Complexity: __
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Smiles:
N#CCCOP(N(C(C)C)C(C)C)O[C@H]1C[C@@H](O[C@@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
Complexity:
__
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__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
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HydrogenBondAcceptorCount:
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HydrogenBondDonorCount:
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RotatableBondCount:
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Smiles: CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CO)C)CC(C)C)CCCNC(=N)N
Complexity: __
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Smiles:
CC(=O)O.CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CO)C)CC(C)C)CCCNC(=N)N
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
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Smiles: NCCCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)[C@H](O)C)[C@H](O)C)C(=O)O)NC(=O)CNC(=O)[C@@H](N)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
CatalogNumber:
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ChemicalName:
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MolecularWeight:
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Smiles:
NCCCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)[C@H](O)C)[C@H](O)C)C(=O)O)NC(=O)CNC(=O)[C@@H](N)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__