ZINC 12

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ZINC Item

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53496497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-N-methoxy-prop-2-enamide (E)-3-(1-cyclohexyl-2,5-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)	2.81	8.61	-11.62	1	4	0	43	276.38	4	↓ MOL2 SDF SMILES Flexibase

16583058

Analogs

47895781
8339711
8319556
12932504

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.17	11.94	-24.45	1	6	0	84	377.51	8	↓ MOL2 SDF SMILES Flexibase

62659357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-(propylamino)ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	3.03	9.72	-36.67	2	3	1	39	277.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.37	-6.01	1	3	0	34	276.424	6	↓ MOL2 SDF SMILES Flexibase

62659359

Analogs

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Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-(isopropylamino)ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	3.18	9.48	-34.28	2	3	1	39	277.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	8.3	-6.01	1	3	0	34	276.424	5	↓ MOL2 SDF SMILES Flexibase

62659371

Analogs

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Popular Name: 2-(allylamino)-1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)ethanone 2-(allylamino)-1-(1-cyclohexyl-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)	2.80	9.52	-36.92	2	3	1	39	275.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	8.15	-6.39	1	3	0	34	274.408	6	↓ MOL2 SDF SMILES Flexibase

62659375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(butylamino)-1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)ethanone 2-(butylamino)-1-(1-cyclohexyl-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)	3.59	10.51	-37.53	2	3	1	39	291.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.15	-6.01	1	3	0	34	290.451	7	↓ MOL2 SDF SMILES Flexibase

62659379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-(isobutylamino)ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	3.28	10.41	-36.71	2	3	1	39	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	9.2	-5.83	1	3	0	34	290.451	6	↓ MOL2 SDF SMILES Flexibase

62659383

Analogs

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Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-[[(1R)-1-methylpropyl]amino]ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	3.71	10.3	-33.97	2	3	1	39	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.26	-5.81	1	3	0	34	290.451	6	↓ MOL2 SDF SMILES Flexibase

62659390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-[[(1S)-1-methylpropyl]amino]ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	3.71	10.3	-34	2	3	1	39	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.1	-5.95	1	3	0	34	290.451	6	↓ MOL2 SDF SMILES Flexibase

62659428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-cyclohexyl-2,5-dimethyl-pyrrol-3-yl)-2-(2-methoxyethylamino)ethanone 1-(1-cyclohexyl-2,5-dimethyl-pyr…

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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)	2.14	6.68	-8.43	1	4	0	43	292.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	8.11	-36.94	2	4	1	48	293.431	7	↓ MOL2 SDF SMILES Flexibase

69091950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-1-cyclohexyl-4,5-dimethyl-pyrrol-2-yl)-2-[methyl(propyl)amino]acetamide N-(3-cyano-1-cyclohexyl-4,5-dime…

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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)	3.68	11.77	-44.76	2	5	1	62	331.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	9.66	-14.49	1	5	0	61	330.476	6	↓ MOL2 SDF SMILES Flexibase

69677372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrrole-2-carbaldehyde 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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)	3.10	7.76	-6.41	0	2	0	22	205.301	2	↓ MOL2 SDF SMILES Flexibase

69677374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrrole-2-carbaldehyde 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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)	3.10	7.57	-6.27	0	2	0	22	205.301	2	↓ MOL2 SDF SMILES Flexibase

69677376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrrole-2-carbaldehyde 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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)	3.10	8.4	-6.24	0	2	0	22	205.301	2	↓ MOL2 SDF SMILES Flexibase

69677381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrrole-2-carbaldehyde 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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)	3.10	8.18	-6.24	0	2	0	22	205.301	2	↓ MOL2 SDF SMILES Flexibase

69677398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrrole-2-carboxylic 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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)	2.88	8.59	-50.82	0	3	-1	45	220.292	2	↓ MOL2 SDF SMILES Flexibase

69677402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrrole-2-carboxylic 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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)	2.88	8.42	-52.54	0	3	-1	45	220.292	2	↓ MOL2 SDF SMILES Flexibase

69677405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrrole-2-carboxylic 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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)	2.88	9.24	-51.76	0	3	-1	45	220.292	2	↓ MOL2 SDF SMILES Flexibase

69677408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrrole-2-carboxylic 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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)	2.88	9.03	-51.65	0	3	-1	45	220.292	2	↓ MOL2 SDF SMILES Flexibase

69677413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrrole 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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)	3.07	8.29	-2.42	0	1	0	5	177.291	1	↓ MOL2 SDF SMILES Flexibase

69677416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrrole 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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)	3.07	8.11	-2.3	0	1	0	5	177.291	1	↓ MOL2 SDF SMILES Flexibase

69677419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrrole 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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)	3.07	8.93	-2.22	0	1	0	5	177.291	1	↓ MOL2 SDF SMILES Flexibase

69677423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrrole 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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)	3.07	8.71	-2.22	0	1	0	5	177.291	1	↓ MOL2 SDF SMILES Flexibase

70110331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.02	9.38	-39.76	0	3	0	45	248.346	2	↓ MOL2 SDF SMILES Flexibase

70110332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.02	10.08	-56.86	0	3	-1	45	248.346	2	↓ MOL2 SDF SMILES Flexibase

70110333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.02	9.63	-57.52	0	3	-1	45	248.346	2	↓ MOL2 SDF SMILES Flexibase

70110334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.02	9.77	-56.96	0	3	-1	45	248.346	2	↓ MOL2 SDF SMILES Flexibase

70113593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.23	8.55	-10.6	0	2	0	22	233.355	2	↓ MOL2 SDF SMILES Flexibase

70113594

Analogs

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Popular Name: 1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.23	9.28	-8.89	0	2	0	22	233.355	2	↓ MOL2 SDF SMILES Flexibase

70113595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.23	8.83	-9.05	0	2	0	22	233.355	2	↓ MOL2 SDF SMILES Flexibase

70113596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.23	8.97	-8.94	0	2	0	22	233.355	2	↓ MOL2 SDF SMILES Flexibase

70114925

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1R,2S,4S)-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)	3.94	10.44	-5.61	0	2	0	22	295.854	3	↓ MOL2 SDF SMILES Flexibase

70114926

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1S,2S,4S)-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)	3.94	11.15	-4.86	0	2	0	22	295.854	3	↓ MOL2 SDF SMILES Flexibase

70114927

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Popular Name: (2R)-2-chloro-1-[1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1R,2S,4R)-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)	3.94	10.7	-5.13	0	2	0	22	295.854	3	↓ MOL2 SDF SMILES Flexibase

70114928

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1S,2S,4R)-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)	3.94	10.84	-4.81	0	2	0	22	295.854	3	↓ MOL2 SDF SMILES Flexibase

70114929

Analogs

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Popular Name: 2-chloro-1-[1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R,2S,4S)-2,4-di…

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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)	3.57	10.04	-7.11	0	2	0	22	281.827	3	↓ MOL2 SDF SMILES Flexibase

70114930

Analogs

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Popular Name: 2-chloro-1-[1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S,2S,4S)-2,4-di…

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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)	3.57	10.76	-6.8	0	2	0	22	281.827	3	↓ MOL2 SDF SMILES Flexibase

70114931

Analogs

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Popular Name: 2-chloro-1-[1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R,2S,4R)-2,4-di…

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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)	3.57	10.3	-7.06	0	2	0	22	281.827	3	↓ MOL2 SDF SMILES Flexibase

70114932

Analogs

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Popular Name: 2-chloro-1-[1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S,2S,4R)-2,4-di…

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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)	3.57	10.44	-6.81	0	2	0	22	281.827	3	↓ MOL2 SDF SMILES Flexibase

70114933

Analogs

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Popular Name: 2-amino-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R,2S,4S)-2,4-dimeth…

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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)	2.96	9.2	-6.53	2	3	0	55	245.37	1	↓ MOL2 SDF SMILES Flexibase

70114934

Analogs

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Popular Name: 2-amino-1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S,2S,4S)-2,4-dimeth…

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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)	2.96	9.31	-7.01	2	3	0	55	245.37	1	↓ MOL2 SDF SMILES Flexibase

70114935

Analogs

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Popular Name: 2-amino-1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R,2S,4R)-2,4-dimeth…

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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)	2.96	9.08	-7.36	2	3	0	55	245.37	1	↓ MOL2 SDF SMILES Flexibase

70114936

Analogs

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Popular Name: 2-amino-1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S,2S,4R)-2,4-dimeth…

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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)	2.96	9.15	-6.92	2	3	0	55	245.37	1	↓ MOL2 SDF SMILES Flexibase

70114965

Analogs

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Popular Name: 1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole 1-[(1R,2S,4S)-2,4-dimethylcycloh…

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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)	3.52	8.68	-3.63	0	1	0	5	205.345	1	↓ MOL2 SDF SMILES Flexibase

70114966

Analogs

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Popular Name: 1-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole 1-[(1S,2S,4S)-2,4-dimethylcycloh…

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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)	3.52	9.62	-2.94	0	1	0	5	205.345	1	↓ MOL2 SDF SMILES Flexibase

70114967

Analogs

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Popular Name: 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole 1-[(1R,2S,4R)-2,4-dimethylcycloh…

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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)	3.52	9.21	-3.31	0	1	0	5	205.345	1	↓ MOL2 SDF SMILES Flexibase

70114968

Analogs

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Popular Name: 1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5-dimethyl-pyrrole 1-[(1S,2S,4R)-2,4-dimethylcycloh…

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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)	3.52	9.29	-3.07	0	1	0	5	205.345	1	↓ MOL2 SDF SMILES Flexibase

70333958

Analogs

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Popular Name: 1-[(1S,3R)-3-methoxycyclohexyl]-4-(trifluoromethyl)pyrrole-3-carboxylic 1-[(1S,3R)-3-methoxycyclohexyl]-…

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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)	2.38	8	-56.04	0	4	-1	54	290.261	4	↓ MOL2 SDF SMILES Flexibase

70333960

Analogs

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Popular Name: 1-[(1S,3S)-3-methoxycyclohexyl]-4-(trifluoromethyl)pyrrole-3-carboxylic 1-[(1S,3S)-3-methoxycyclohexyl]-…

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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)	2.38	7.6	-54.02	0	4	-1	54	290.261	4	↓ MOL2 SDF SMILES Flexibase

70333962

Analogs

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Popular Name: 1-[(1R,3R)-3-methoxycyclohexyl]-4-(trifluoromethyl)pyrrole-3-carboxylic 1-[(1R,3R)-3-methoxycyclohexyl]-…

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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)	2.38	7.6	-56.07	0	4	-1	54	290.261	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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