ZINC 12

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ZINC Item

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35017321

Analogs

35017323

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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)	4.66	9.55	-40.7	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	8.6	-5.65	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

35017323

Analogs

35017321

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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)	4.66	9.76	-36.68	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.66	8.4	-6	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

35253697

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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)	4.73	8.34	-46.55	2	3	1	39	322.837	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	7.11	-8.64	1	3	0	34	321.829	5	↓ MOL2 SDF SMILES Flexibase

35253699

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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)	4.73	8.33	-47.23	2	3	1	39	322.837	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	7.14	-8.99	1	3	0	34	321.829	5	↓ MOL2 SDF SMILES Flexibase

35253705

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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)	4.72	9.07	-44.85	2	2	1	30	292.811	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	7.83	-6.1	1	2	0	25	291.803	4	↓ MOL2 SDF SMILES Flexibase

35253706

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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)	4.72	9.06	-45.35	2	2	1	30	292.811	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	7.86	-6.54	1	2	0	25	291.803	4	↓ MOL2 SDF SMILES Flexibase

37070843

Analogs

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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)	4.98	9.58	-36.78	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	8.84	-5.64	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

37070844

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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)	4.98	9.77	-33.43	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	8.73	-6.62	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

37070845

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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)	4.98	9.8	-33.34	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	8.88	-5.49	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

37070846

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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)	4.98	9.54	-36.71	2	2	1	30	286.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	8.62	-5.71	1	2	0	25	285.412	5	↓ MOL2 SDF SMILES Flexibase

37070887

Analogs

41204287
41204289
41204291
41204293

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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)	4.70	9.82	-35.65	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	8.75	-7.23	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37070888

Analogs

41204287
41204289
41204291
41204293

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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)	4.70	9.77	-36.71	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	8.73	-6.91	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37070889

Analogs

41204287
41204289
41204291
41204293

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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)	4.70	9.77	-36.65	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	8.71	-6.93	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37070890

Analogs

41204287
41204289
41204291
41204293

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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)	4.70	9.83	-35.77	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	8.76	-6.13	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37072602

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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)	5.22	10.14	-35.18	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.36	-5.41	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

37072603

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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)	5.22	10.14	-34.58	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.28	-5.31	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

37072604

Analogs

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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)	5.22	10.41	-32.92	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.49	-6.07	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

37072605

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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)	5.22	10.07	-36.16	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.24	-6.1	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

37087772

Analogs

4551699
4551700

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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)	3.06	9.22	-31.8	2	4	0	70	301.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.71	-47.04	1	4	-1	65	300.359	6	↓ MOL2 SDF SMILES Flexibase

37087773

Analogs

4551699
4551700

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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)	3.06	9.22	-34.85	2	4	0	70	301.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.67	-47.97	1	4	-1	65	300.359	6	↓ MOL2 SDF SMILES Flexibase

52456267

Analogs

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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)	2.72	7.45	-122.84	4	3	2	45	288.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.12	-52	3	3	1	44	287.408	5	↓ MOL2 SDF SMILES Flexibase

52456312

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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)	3.09	9.33	-116.53	3	3	2	34	302.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.98	-45.93	2	3	1	33	301.435	6	↓ MOL2 SDF SMILES Flexibase

52506787

Analogs

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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)	3.27	8.36	-118.16	4	3	2	45	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	6.05	-51.21	3	3	1	44	301.435	5	↓ MOL2 SDF SMILES Flexibase

52506789

Analogs

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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)	3.27	7.99	-121.13	4	3	2	45	302.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.7	-52.3	3	3	1	44	301.435	5	↓ MOL2 SDF SMILES Flexibase

52509073

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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	8.07	-128.39	4	3	2	45	322.861	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.34	-6.4	2	3	0	42	320.845	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	5.74	-53.23	3	3	1	44	321.853	5	↓ MOL2 SDF SMILES Flexibase

52517094

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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)	3.45	5.73	-53.93	3	3	1	44	366.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.33	-7.64	2	3	0	42	365.296	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.06	-128.23	4	3	2	45	367.312	5	↓ MOL2 SDF SMILES Flexibase

52546381

Analogs

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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)	3.09	8.51	-116.9	4	3	2	45	302.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	6.34	-49	3	3	1	44	301.435	6	↓ MOL2 SDF SMILES Flexibase

69710514

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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)	4.10	7.8	-49.78	2	3	1	39	353.261	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	6.44	-9.98	1	3	0	34	352.253	5	↓ MOL2 SDF SMILES Flexibase

70091016

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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)	4.85	9.54	-34.64	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.49	-7.21	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

70091017

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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)	4.85	9.45	-36.61	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.42	-6.89	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

70091018

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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)	4.85	9.47	-36.51	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.42	-6.89	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

70091019

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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)	4.85	9.51	-35.45	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.47	-6.05	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

41204287

Analogs

41204289
41204291
41204293
37070887
37070888

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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)	5.27	10.6	-35.65	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.55	-7.04	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

41204289

Analogs

41204291
41204293
41204287
37070887
37070888

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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)	5.27	10.56	-36.7	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.53	-6.7	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

41204291

Analogs

41204293
41204287
41204289
37070887
37070888

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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)	5.27	10.55	-36.68	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.5	-6.76	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

41204293

Analogs

41204287
41204289
41204291
37070887
37070888

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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)	5.27	10.62	-35.73	2	2	1	30	300.447	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	9.54	-5.94	1	2	0	25	299.439	5	↓ MOL2 SDF SMILES Flexibase

37231937

Analogs

37997039
37997040

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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)	4.29	9.01	-40.48	2	2	1	30	272.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	7.82	-7.06	1	2	0	25	271.385	4	↓ MOL2 SDF SMILES Flexibase

37231938

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37997039
37997040

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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)	4.29	8.99	-40.23	2	2	1	30	272.393	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	7.77	-6.72	1	2	0	25	271.385	4	↓ MOL2 SDF SMILES Flexibase

37235074

Analogs

37997039
37997040

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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)	4.85	9.59	-35.44	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.54	-7.94	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37235076

Analogs

37997039
37997040

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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)	4.85	9.5	-36.51	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.45	-7	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37235078

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37997039
37997040

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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)	4.85	9.53	-36.38	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.49	-7.02	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37235080

Analogs

37997039
37997040

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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)	4.85	9.58	-34.38	2	2	1	30	286.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	8.55	-6.08	1	2	0	25	285.412	4	↓ MOL2 SDF SMILES Flexibase

37284543

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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)	5.66	10.22	-38.2	2	2	1	30	320.865	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	9.16	-7.55	1	2	0	25	319.857	4	↓ MOL2 SDF SMILES Flexibase

37284544

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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)	5.66	10.13	-40.13	2	2	1	30	320.865	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	9.07	-7.1	1	2	0	25	319.857	4	↓ MOL2 SDF SMILES Flexibase

37284545

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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)	5.66	10.15	-40.05	2	2	1	30	320.865	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	9.11	-7.1	1	2	0	25	319.857	4	↓ MOL2 SDF SMILES Flexibase

37284546

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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)	5.66	10.21	-37.95	2	2	1	30	320.865	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	9.17	-5.57	1	2	0	25	319.857	4	↓ MOL2 SDF SMILES Flexibase

37301640

Analogs

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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)	5.21	9.43	-35.73	2	2	1	30	351.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	8.4	-5.99	1	2	0	25	350.281	4	↓ MOL2 SDF SMILES Flexibase

37301642

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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)	5.21	9.5	-33.46	2	2	1	30	351.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	8.45	-7.87	1	2	0	25	350.281	4	↓ MOL2 SDF SMILES Flexibase

37301644

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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)	5.21	9.51	-37.51	2	2	1	30	351.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	8.45	-5.91	1	2	0	25	350.281	4	↓ MOL2 SDF SMILES Flexibase

37301647

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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)	5.21	9.44	-35.73	2	2	1	30	351.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	8.41	-5.91	1	2	0	25	350.281	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14948
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 = 14948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14948&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": "14948"        

    });
</script>

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