ZINC 12

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ZINC Item

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64980275

Analogs

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Popular Name: 2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(3-chlorophenyl)-1,2,4-oxad…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.45	13.46	-11.78	0	5	0	61	473.985	3	↓ MOL2 SDF SMILES Flexibase

64980277

Analogs

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Popular Name: 4-[3-(5-cyclopentyl-6-oxo-benzo[b][1,5]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile 4-[3-(5-cyclopentyl-6-oxo-benzo[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.55	13.35	-13.95	0	6	0	85	464.55	3	↓ MOL2 SDF SMILES Flexibase

64980279

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(2,3-dimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.62	12.91	-15.43	0	7	0	79	499.592	5	↓ MOL2 SDF SMILES Flexibase

64980280

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,5-dimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.84	11.56	-12.72	0	7	0	79	499.592	5	↓ MOL2 SDF SMILES Flexibase

64980282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,5-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.62	14.28	-11.28	0	5	0	61	467.594	3	↓ MOL2 SDF SMILES Flexibase

64980290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(p-tolyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(p-tolyl)-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.25	13.63	-11.46	0	5	0	61	453.567	3	↓ MOL2 SDF SMILES Flexibase

64980292

Analogs

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Popular Name: 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(4-bromophenyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.61	13.58	-10.51	0	5	0	61	518.436	3	↓ MOL2 SDF SMILES Flexibase

64980293

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(4-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.85	12.26	-11.96	0	6	0	70	469.566	4	↓ MOL2 SDF SMILES Flexibase

64980294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.83	12.25	-13.11	0	6	0	70	469.566	4	↓ MOL2 SDF SMILES Flexibase

64980295

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopentyl-2-[5-(4-fluorophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.96	13.01	-10.92	0	5	0	61	457.53	3	↓ MOL2 SDF SMILES Flexibase

64980296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(4-chlorophenyl)-1,2,4-oxad…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.47	13.47	-10.66	0	5	0	61	473.985	3	↓ MOL2 SDF SMILES Flexibase

64980297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,4]benzothiazepin-6-one 2-[5-(2-bromophenyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.56	13.47	-13.43	0	5	0	61	518.436	3	↓ MOL2 SDF SMILES Flexibase

64980298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(2-methyl-3-nitro-phenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(2-methyl-3-n…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.11	14.04	-15.22	0	8	0	107	498.564	4	↓ MOL2 SDF SMILES Flexibase

64980299

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(2,4-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.62	14.02	-11.19	0	5	0	61	467.594	3	↓ MOL2 SDF SMILES Flexibase

64980301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(4-ethoxyphen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.23	13.19	-11.71	0	6	0	70	483.593	5	↓ MOL2 SDF SMILES Flexibase

64980304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(2-methoxyphe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.81	13.13	-14.83	0	6	0	70	469.566	4	↓ MOL2 SDF SMILES Flexibase

64980305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,4-diethoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.20	14.01	-13.49	0	7	0	79	527.646	7	↓ MOL2 SDF SMILES Flexibase

64980307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,5]benzothiazepin-6-one 2-[5-(3-bromophenyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.58	13.57	-11.74	0	5	0	61	518.436	3	↓ MOL2 SDF SMILES Flexibase

64980308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3-methyl-4-nitro-phenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3-methyl-4-n…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.13	14.28	-12.88	0	8	0	107	498.564	4	↓ MOL2 SDF SMILES Flexibase

64980309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,4-dichloro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.08	13.92	-10.97	0	5	0	61	508.43	3	↓ MOL2 SDF SMILES Flexibase

64980310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopentyl-2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,4-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.62	14.18	-11.42	0	5	0	61	467.594	3	↓ MOL2 SDF SMILES Flexibase

64980313

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3,4-dimethox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.44	12.17	-13.87	0	7	0	79	499.592	5	↓ MOL2 SDF SMILES Flexibase

64980314

Analogs

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Popular Name: 5-cyclopentyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-(5-phenyl-1,2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.80	12.95	-11.73	0	5	0	61	439.54	3	↓ MOL2 SDF SMILES Flexibase

64980317

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3-fluorophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.94	13.02	-12.26	0	5	0	61	457.53	3	↓ MOL2 SDF SMILES Flexibase

64980320

Analogs

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Popular Name: 2-[5-(3-chloro-4-fluoro-phenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,5]benzothiazepin-6-on 2-[5-(3-chloro-4-fluoro-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.57	13.5	-11.54	0	5	0	61	491.975	3	↓ MOL2 SDF SMILES Flexibase

64980321

Analogs

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Popular Name: 5-cyclopentyl-2-[5-(3-fluoro-4-methyl-phenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one 5-cyclopentyl-2-[5-(3-fluoro-4-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.34	13.66	-11.27	0	5	0	61	471.557	3	↓ MOL2 SDF SMILES Flexibase

64980322

Analogs

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Popular Name: 5-cyclopentyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,5]benzothiazepin-6-on 5-cyclopentyl-2-[5-[4-(trifluoro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.69	13.96	-11.14	0	5	0	61	507.537	4	↓ MOL2 SDF SMILES Flexibase

64980323

Analogs

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Popular Name: 2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentyl-benzo[b][1,4]benzothiazepin-6-one 2-[5-(2-chlorophenyl)-1,2,4-oxad…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.43	13.37	-13.52	0	5	0	61	473.985	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 375107
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 375107 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=375107&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "375107"        

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