## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against 9 x 10'7 CFU/ml Salmonella enterica serovar Typhimurium 14028s assessed as decrease in growth rate at 2.5 uM by spectrophotometry
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)NCCC(=O)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](CO)O[C@@H](n%12cc(C)c(=O)[nH]c%12=O)C%11)O[C@@H](n%11ccc(N)nc%11=O)C%10)O[C@@H](n%10cc(C)c(=O)[nH]c%10=O)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8cnc9c(N)ncnc98)C7)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cc(C)c(=O)[nH]c5=O)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C1
- Properties:
- ChEMBL ID: CHEMBL1673181
- Molecule type: Small molecule
- Molecular weight: 5535.53
- Heavy atoms: 379
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 89
- TPSA: 2121.74
- LogP: -9.81
- Rotatable bonds: 143
- Ring count: 27
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCC(=O)NCCC(=O)N1C[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](CO)O[C@@H](n%12ccc(N)nc%12=O)C%11)O[C@@H](n%11cc(C)c(=O)[nH]c%11=O)C%10)O[C@@H](n%10cc(C)c(=O)[nH]c%10=O)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cc(C)c(=O)[nH]c6=O)C5)O[C@@H](n5cnc6c(N)ncnc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C1
- Properties:
- ChEMBL ID: CHEMBL1673179
- Molecule type: Small molecule
- Molecular weight: 5535.53
- Heavy atoms: 379
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 89
- TPSA: 2121.74
- LogP: -9.81
- Rotatable bonds: 143
- Ring count: 27
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0