ZINC 12

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)	4.16	9.83	-32.18	3	3	1	43	304.483	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.4	-10.56	2	3	0	42	303.475	4	↓ MOL2 SDF SMILES Flexibase

62843611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-methyl-piperidine-4-carboxylic 1-(3-cyano-6,7-dihydro-5H-cyclop…

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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)	1.99	9.4	-52.54	0	5	-1	80	284.339	2	↓ MOL2 SDF SMILES Flexibase

62874294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-piperidine-3-carboxylic (3S)-1-(3-cyano-6,7-dihydro-5H-c…

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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)	1.99	9.79	-52.84	0	5	-1	80	284.339	2	↓ MOL2 SDF SMILES Flexibase

62874295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-piperidine-3-carboxylic (3R)-1-(3-cyano-6,7-dihydro-5H-c…

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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)	1.99	9.75	-52.84	0	5	-1	80	284.339	2	↓ MOL2 SDF SMILES Flexibase

62951144

Analogs

43405003
43405360

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-ethyl-4-methyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-(4-ethyl-4-methyl-1-piperidyl…

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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)	3.05	8.02	-101.07	4	3	2	45	275.44	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.6	-49.55	3	3	1	44	274.432	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.59	-22.38	3	3	1	43	274.432	3	↓ MOL2 SDF SMILES Flexibase

62951164

Analogs

43405003
43405360

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4,4-diethyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-(4,4-diethyl-1-piperidyl)-6,7…

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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)	3.38	8.48	-102.2	4	3	2	45	289.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.06	-49.11	3	3	1	44	288.459	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	8.05	-22.74	3	3	1	43	288.459	4	↓ MOL2 SDF SMILES Flexibase

62954285

Analogs

43406386
43406687

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidine 2-(4-ethyl-4-methyl-1-piperidyl)…

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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)	2.25	7.28	-35.15	4	4	1	68	287.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	8.31	-6.4	3	4	0	66	286.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.7	-89.04	5	4	2	69	288.439	3	↓ MOL2 SDF SMILES Flexibase

62959413

Analogs

42253077

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-(4,4-diethyl-1-piperidyl)-6,7-…

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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)	3.95	10.44	-5.38	0	3	0	40	283.419	3	↓ MOL2 SDF SMILES Flexibase

62959517

Analogs

43408202
43408723

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-(4-ethyl-4-methyl-1-piperidyl)…

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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)	3.66	9.14	-31.77	3	3	1	43	304.483	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	8.72	-10.05	2	3	0	42	303.475	3	↓ MOL2 SDF SMILES Flexibase

62961034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-(4-ethyl-4-methyl-1-piperidyl)…

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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)	3.44	10.9	-37.84	1	4	0	58	288.391	3	↓ MOL2 SDF SMILES Flexibase

70188611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-aminoethyl)-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide 2-[4-(2-aminoethyl)-1-piperidyl]…

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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)	0.82	4.09	-48.7	5	5	1	87	289.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.5	-83.7	6	5	2	88	290.411	4	↓ MOL2 SDF SMILES Flexibase

70188685

Analogs

42253077

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-aminoethyl)-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-(2-aminoethyl)-1-piperidyl]…

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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)	1.75	7.2	-46.78	3	4	1	68	271.388	3	↓ MOL2 SDF SMILES Flexibase

70190179

Analogs

42253077

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(methylamino)ethyl]-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-[2-(methylamino)ethyl]-1-pi…

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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)	2.73	9.08	-42.03	2	4	1	57	285.415	4	↓ MOL2 SDF SMILES Flexibase

70194545

Analogs

43405882

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(2S)-2-[2-(methylamino)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)	2.67	8.47	-39.77	2	4	1	57	285.415	4	↓ MOL2 SDF SMILES Flexibase

70194547

Analogs

43405882

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(2R)-2-[2-(methylamino)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)	2.67	8.48	-39.7	2	4	1	57	285.415	4	↓ MOL2 SDF SMILES Flexibase

42249696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-N-methyl-piperidine-4-carboxamide 1-(3-cyano-6,7-dihydro-5H-cyclop…

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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)	1.60	6.77	-12.27	1	5	0	69	284.363	2	↓ MOL2 SDF SMILES Flexibase

42249701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxy-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-(4-methoxy-1-piperidyl)-6,7-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)	1.37	7.6	-6.93	0	4	0	49	257.337	2	↓ MOL2 SDF SMILES Flexibase

42251208

Analogs

43405701

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(dimethylamino)-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-(dimethylamino)-1-piperidyl…

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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	9.61	-36.22	1	4	1	44	271.388	2	↓ MOL2 SDF SMILES Flexibase

42251214

Analogs

42251219

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(3R)-3-ethyl-1-piperidyl]-6,7…

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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)	3.37	9.83	-5.76	0	3	0	40	255.365	2	↓ MOL2 SDF SMILES Flexibase

42251219

Analogs

42251214

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(3S)-3-ethyl-1-piperidyl]-6,7…

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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)	3.37	9.83	-5.73	0	3	0	40	255.365	2	↓ MOL2 SDF SMILES Flexibase

42252513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(hydroxymethyl)-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-(hydroxymethyl)-1-piperidyl…

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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)	1.86	5.89	-7.78	1	4	0	60	257.337	2	↓ MOL2 SDF SMILES Flexibase

42252756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-piperidyl]acetamide 2-[1-(3-cyano-6,7-dihydro-5H-cyc…

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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)	1.68	5.98	-12.21	2	5	0	83	284.363	3	↓ MOL2 SDF SMILES Flexibase

42252789

Analogs

44514914
63124797
63166336

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(dimethylaminomethyl)-1-piperidyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[4-(dimethylaminomethyl)-1-pip…

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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)	2.53	10.55	-37.94	1	4	1	44	285.415	3	↓ MOL2 SDF SMILES Flexibase

42253077

Analogs

60941567
61803538
62959413
70188685
70190179

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-1-piperidyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-(4-ethyl-1-piperidyl)-6,7-dihy…

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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)	3.56	9.85	-5.72	0	3	0	40	255.365	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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ZINC 12

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