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ZINC Item

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21536046

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-chlorophenyl)-N-(4-eth…

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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)	6.75	15.51	-8.93	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536049

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-chlorophenyl)-N-(4-eth…

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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)	6.75	15.52	-8.73	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536050

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(o-tolyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-chlorophenyl)-N-(o-tol…

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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)	6.24	14.85	-10.49	1	4	0	37	427.935	2	↓ MOL2 SDF SMILES Flexibase

21536053

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-(o-tolyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-chlorophenyl)-N-(o-tol…

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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)	6.24	14.91	-9.01	1	4	0	37	427.935	2	↓ MOL2 SDF SMILES Flexibase

21536054

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-chlorophenyl)-N-(2-eth…

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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)	6.71	15.88	-9.86	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-(2-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-chlorophenyl)-N-(2-eth…

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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)	6.71	15.35	-9.01	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536059

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4S)-4-(4-chlorophenyl)-N-[2-(tr…

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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)	6.69	15.35	-7.8	1	4	0	37	481.905	3	↓ MOL2 SDF SMILES Flexibase

21536062

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4R)-4-(4-chlorophenyl)-N-[2-(tr…

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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)	6.69	15.32	-6.64	1	4	0	37	481.905	3	↓ MOL2 SDF SMILES Flexibase

21536064

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(3-fluoro-4-methyl-phenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4S)-4-(4-chlorophenyl)-N-(3-flu…

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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)	6.38	14.82	-9.48	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536066

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-(3-fluoro-4-methyl-phenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4R)-4-(4-chlorophenyl)-N-(3-flu…

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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)	6.38	14.74	-11.59	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-N-(2,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-4-(4-chlorophenyl)-N-(2,5-d…

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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)	6.10	14.24	-9.44	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-(2,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-4-(4-chlorophenyl)-N-(2,5-d…

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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)	6.10	14.22	-7.92	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4S)-4-(4-chlorophenyl)-N-[3-(tr…

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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)	6.71	15.08	-9.32	1	4	0	37	481.905	3	↓ MOL2 SDF SMILES Flexibase

21536076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4R)-4-(4-chlorophenyl)-N-[3-(tr…

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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)	6.71	15.02	-7.96	1	4	0	37	481.905	3	↓ MOL2 SDF SMILES Flexibase

21536079

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(2-methoxy-5-methyl-phenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4S)-4-(4-chlorophenyl)-N-(2-met…

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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)	6.27	14.23	-8.73	1	5	0	47	457.961	3	↓ MOL2 SDF SMILES Flexibase

21536082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-(2-methoxy-5-methyl-phenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5 (4R)-4-(4-chlorophenyl)-N-(2-met…

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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)	6.27	14.18	-9.12	1	5	0	47	457.961	3	↓ MOL2 SDF SMILES Flexibase

21536085

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(p-tolylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-chlorophenyl)-N-(p-tol…

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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)	6.54	14.85	-7.71	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-(p-tolylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-chlorophenyl)-N-(p-tol…

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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)	6.54	14.86	-7.65	1	4	0	37	441.962	3	↓ MOL2 SDF SMILES Flexibase

21536091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-N-phenethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-4-(4-chlorophenyl)-N-phenet…

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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)	6.50	15	-10.03	1	4	0	37	441.962	4	↓ MOL2 SDF SMILES Flexibase

21536093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-N-phenethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-4-(4-chlorophenyl)-N-phenet…

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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)	6.50	14.94	-10.04	1	4	0	37	441.962	4	↓ MOL2 SDF SMILES Flexibase

21536095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-4-(4-chlorophenyl)-N-(2,4-d…

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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)	6.10	14.46	-7.69	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536098

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-4-(4-chlorophenyl)-N-(2,4-d…

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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)	6.10	14.19	-6.55	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536101

Analogs

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Popular Name: (4S)-4-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-ca (4S)-4-(4-chlorophenyl)-N-(3-met…

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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)	6.25	15.13	-13.13	1	4	0	37	460.002	3	↓ MOL2 SDF SMILES Flexibase

21536103

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-ca (4R)-4-(4-chlorophenyl)-N-(3-met…

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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)	6.25	15.14	-11.91	1	4	0	37	460.002	3	↓ MOL2 SDF SMILES Flexibase

21536105

Analogs

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Popular Name: (4S)-N-(4-ethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-N-(4-ethylphenyl)-4-(4-fluo…

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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)	6.24	15.06	-9.4	1	4	0	37	425.507	3	↓ MOL2 SDF SMILES Flexibase

21536107

Analogs

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Popular Name: (4R)-N-(4-ethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-N-(4-ethylphenyl)-4-(4-fluo…

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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)	6.24	15.07	-9.15	1	4	0	37	425.507	3	↓ MOL2 SDF SMILES Flexibase

21536109

Analogs

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Popular Name: (4S)-N-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-N-(2,3-dimethylphenyl)-4-(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)	6.13	15.32	-9.6	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536112

Analogs

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Popular Name: (4R)-N-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-N-(2,3-dimethylphenyl)-4-(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)	6.13	15.32	-9.71	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536113

Analogs

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Popular Name: (4S)-N-(3-chloro-4-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4S)-N-(3-chloro-4-methyl-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)	6.38	14.78	-9.51	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536116

Analogs

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Popular Name: (4R)-N-(3-chloro-4-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4R)-N-(3-chloro-4-methyl-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)	6.38	14.71	-10.94	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536117

Analogs

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Popular Name: (4S)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-N-(3,4-dimethylphenyl)-4-(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)	6.15	14.97	-10.85	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536120

Analogs

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Popular Name: (4R)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-N-(3,4-dimethylphenyl)-4-(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)	6.15	14.97	-9.34	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536122

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Popular Name: (4S)-N-(2,5-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-N-(2,5-dimethylphenyl)-4-(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)	6.15	15.17	-9.45	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536124

Analogs

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Popular Name: (4R)-N-(2,5-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-N-(2,5-dimethylphenyl)-4-(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)	6.15	15.08	-9.37	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536126

Analogs

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Popular Name: (4S)-N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4S)-N-(3,5-dimethylphenyl)-4-(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)	6.15	14.97	-11.16	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536128

Analogs

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Popular Name: (4R)-N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbox (4R)-N-(3,5-dimethylphenyl)-4-(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)	6.15	14.95	-9.35	1	4	0	37	425.507	2	↓ MOL2 SDF SMILES Flexibase

21536131

Analogs

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Popular Name: (4S)-N-(5-chloro-2-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4S)-N-(5-chloro-2-methyl-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)	6.38	14.98	-10.5	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536132

Analogs

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Popular Name: (4R)-N-(5-chloro-2-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4R)-N-(5-chloro-2-methyl-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)	6.38	14.9	-10.44	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536135

Analogs

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Popular Name: (4S)-N-(3-chloro-4-fluoro-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4S)-N-(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)	6.10	14.21	-10.22	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536136

Analogs

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Popular Name: (4R)-N-(3-chloro-4-fluoro-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4R)-N-(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)	6.10	14.13	-11.67	1	4	0	37	449.888	2	↓ MOL2 SDF SMILES Flexibase

21536139

Analogs

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Popular Name: (4S)-N-(2-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-N-(2-bromophenyl)-4-(4-fluo…

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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)	6.09	14.53	-8.07	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

21536140

Analogs

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Popular Name: (4R)-N-(2-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-N-(2-bromophenyl)-4-(4-fluo…

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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)	6.09	14.38	-7.24	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

21536143

Analogs

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Popular Name: (4S)-N-(3-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-N-(3-bromophenyl)-4-(4-fluo…

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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)	6.11	14.25	-12.08	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

21536144

Analogs

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Popular Name: (4R)-N-(3-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-N-(3-bromophenyl)-4-(4-fluo…

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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)	6.11	14.19	-8.19	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

21536147

Analogs

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Popular Name: (4S)-N-(3-chloro-2-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4S)-N-(3-chloro-2-methyl-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)	6.36	15.15	-8.16	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536148

Analogs

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Popular Name: (4R)-N-(3-chloro-2-methyl-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5- (4R)-N-(3-chloro-2-methyl-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)	6.36	15.13	-8.22	1	4	0	37	445.925	2	↓ MOL2 SDF SMILES Flexibase

21536151

Analogs

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Popular Name: (4S)-N-(4-bromo-2-fluoro-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-c (4S)-N-(4-bromo-2-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)	6.23	14.55	-7.89	1	4	0	37	494.339	2	↓ MOL2 SDF SMILES Flexibase

21536154

Analogs

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Popular Name: (4R)-N-(4-bromo-2-fluoro-phenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-c (4R)-N-(4-bromo-2-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)	6.23	14.3	-6.76	1	4	0	37	494.339	2	↓ MOL2 SDF SMILES Flexibase

21536156

Analogs

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Popular Name: (4S)-N-(4-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4S)-N-(4-bromophenyl)-4-(4-fluo…

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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)	6.13	14.24	-9.18	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

21536158

Analogs

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Popular Name: (4R)-N-(4-bromophenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (4R)-N-(4-bromophenyl)-4-(4-fluo…

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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)	6.13	14.27	-9.03	1	4	0	37	476.349	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89348
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 = 89348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89348&filter.purchasability=annotated

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<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": "89348"        

    });
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