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ZINC Item

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35498450

Analogs

35498452
22468933
22468938

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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	6.98	-4.58	1	5	0	41	371.525	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.65	-40.13	2	5	1	42	372.533	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.25	-44.9	2	5	1	42	372.533	10	↓ MOL2 SDF SMILES Flexibase

35498452

Analogs

35498450
22468933
22468938

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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	5.95	-7.49	1	5	0	41	371.525	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.05	-40.55	2	5	1	42	372.533	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	8.22	-41.07	2	5	1	42	372.533	10	↓ MOL2 SDF SMILES Flexibase

35498455

Analogs

35498457

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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)	3.21	6.92	-6.4	1	5	0	41	397.563	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	9.31	-44.95	2	5	1	42	398.571	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.16	-40.93	2	5	1	42	398.571	12	↓ MOL2 SDF SMILES Flexibase

35498457

Analogs

35498455

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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)	3.21	8.26	-6.24	1	5	0	41	397.563	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	9.52	-41.43	2	5	1	42	398.571	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10.51	-40	2	5	1	42	398.571	12	↓ MOL2 SDF SMILES Flexibase

35498459

Analogs

35498461

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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)	2.78	9.84	-49.2	2	7	1	68	444.596	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	7.45	-9.9	1	7	0	67	443.588	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	9.7	-44.74	2	7	1	68	444.596	14	↓ MOL2 SDF SMILES Flexibase

35498461

Analogs

35498459

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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)	2.78	10.04	-44.8	2	7	1	68	444.596	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	8.76	-9.55	1	7	0	67	443.588	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	11.03	-44.06	2	7	1	68	444.596	14	↓ MOL2 SDF SMILES Flexibase

35498463

Analogs

35498466

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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)	1.93	7.92	-49.53	2	6	1	51	412.554	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	5.54	-10.68	1	6	0	50	411.546	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.78	-45.42	2	6	1	51	412.554	12	↓ MOL2 SDF SMILES Flexibase

35498466

Analogs

35498463

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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)	1.93	8.13	-46.07	2	6	1	51	412.554	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.86	-10.47	1	6	0	50	411.546	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	9.11	-44.67	2	6	1	51	412.554	12	↓ MOL2 SDF SMILES Flexibase

35498626

Analogs

35498628

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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)	3.39	7.82	-5.82	1	5	0	41	403.542	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.49	-43.86	2	5	1	42	404.55	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.09	-46.07	2	5	1	42	404.55	11	↓ MOL2 SDF SMILES Flexibase

35498628

Analogs

35498626

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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)	3.39	7.52	-5.88	1	5	0	41	403.542	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.3	-46.32	2	5	1	42	404.55	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9.78	-46.97	2	5	1	42	404.55	11	↓ MOL2 SDF SMILES Flexibase

35498630

Analogs

35498632

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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)	2.83	7.05	-5.83	1	5	0	41	389.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.72	-43.74	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	9.31	-45.78	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase

35498632

Analogs

35498630

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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)	2.83	6.02	-8.65	1	5	0	41	389.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.12	-44.69	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	8.29	-43.53	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase

35498634

Analogs

35498636

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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	6.99	-7.52	1	5	0	41	415.553	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	9.38	-49.35	2	5	1	42	416.561	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.23	-42.87	2	5	1	42	416.561	12	↓ MOL2 SDF SMILES Flexibase

35498636

Analogs

35498634

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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	7.52	-7.7	1	5	0	41	415.553	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.86	-49.68	2	5	1	42	416.561	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.6	-44.06	2	5	1	42	416.561	12	↓ MOL2 SDF SMILES Flexibase

35498638

Analogs

35498640

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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)	2.33	6.16	-6.91	1	5	0	41	375.488	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.91	-40.01	2	5	1	42	376.496	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.43	-48.48	2	5	1	42	376.496	9	↓ MOL2 SDF SMILES Flexibase

35498640

Analogs

35498638

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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)	2.33	5.22	-8.99	1	5	0	41	375.488	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	7.18	-44.28	2	5	1	42	376.496	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	7.49	-39.73	2	5	1	42	376.496	9	↓ MOL2 SDF SMILES Flexibase

35498642

Analogs

35498644

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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)	2.10	7.99	-53.85	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.6	-11.74	1	6	0	50	429.536	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	7.85	-47.24	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase

35498644

Analogs

35498642

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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)	2.10	8.2	-50.37	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.93	-12.61	1	6	0	50	429.536	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	9.18	-47.08	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase

35498832

Analogs

35498834

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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)	2.90	9.84	-53.26	2	7	1	68	462.586	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.47	-11.04	1	7	0	67	461.578	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	9.74	-47.12	2	7	1	68	462.586	14	↓ MOL2 SDF SMILES Flexibase

35498834

Analogs

35498832

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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)	2.90	9.99	-49.38	2	7	1	68	462.586	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	8.59	-10.67	1	7	0	67	461.578	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	10.83	-46.78	2	7	1	68	462.586	14	↓ MOL2 SDF SMILES Flexibase

35498968

Analogs

35498970

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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)	4.12	10.43	-42.95	2	6	1	51	470.678	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	9.19	-8.93	1	6	0	50	469.67	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	11.46	-41.96	2	6	1	51	470.678	14	↓ MOL2 SDF SMILES Flexibase

35498970

Analogs

35498968

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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)	4.12	10.32	-47.12	2	6	1	51	470.678	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	8.09	-8.22	1	6	0	50	469.67	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	10.24	-43.19	2	6	1	51	470.678	14	↓ MOL2 SDF SMILES Flexibase

35499158

Analogs

35499160

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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	7.05	-5.76	1	5	0	41	389.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	7.72	-45.79	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.32	-49.86	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase

35499160

Analogs

35499158

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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	6.02	-8.73	1	5	0	41	389.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	8.12	-45.36	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	8.29	-43.78	2	5	1	42	390.523	10	↓ MOL2 SDF SMILES Flexibase

35499163

Analogs

35499165

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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)	2.07	7.99	-55.36	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.6	-12.36	1	6	0	50	429.536	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.85	-48.78	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase

35499165

Analogs

35499163

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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)	2.07	8.21	-51.65	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.94	-11.86	1	6	0	50	429.536	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	9.18	-47.59	2	6	1	51	430.544	12	↓ MOL2 SDF SMILES Flexibase

35499167

Analogs

35499169

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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)	1.91	6.19	-49.63	2	6	1	51	406.522	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.5	-7.52	1	6	0	50	405.514	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	7.76	-50.89	2	6	1	51	406.522	11	↓ MOL2 SDF SMILES Flexibase

35499169

Analogs

35499167

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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)	1.91	6.57	-48.21	2	6	1	51	406.522	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	4.51	-10.83	1	6	0	50	405.514	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	6.8	-47.08	2	6	1	51	406.522	11	↓ MOL2 SDF SMILES Flexibase

35499244

Analogs

35499246

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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	9.14	-52.28	2	8	1	78	474.622	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.75	-11.64	1	8	0	76	473.614	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	8.98	-47.09	2	8	1	78	474.622	15	↓ MOL2 SDF SMILES Flexibase

35499246

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35499244

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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	9.34	-47.98	2	8	1	78	474.622	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	8.06	-11.3	1	8	0	76	473.614	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	10.32	-46.49	2	8	1	78	474.622	15	↓ MOL2 SDF SMILES Flexibase

35499488

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35499490

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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	8.13	-39.45	2	5	1	42	402.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.62	-8.13	1	5	0	41	401.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	7.9	-37.93	2	5	1	42	402.534	10	↓ MOL2 SDF SMILES Flexibase

35499490

Analogs

35499488

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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	6.8	-36.96	2	5	1	42	402.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.18	-7.05	1	5	0	41	401.526	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	8.45	-52.96	2	5	1	42	402.534	10	↓ MOL2 SDF SMILES Flexibase

35499576

Analogs

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Popular Name: methyl methyl

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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)	2.41	8.1	-11.63	0	6	0	47	389.471	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.12	-44.25	1	6	1	48	390.479	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	10.37	-47.77	1	6	1	48	390.479	10	↓ MOL2 SDF SMILES Flexibase

35499680

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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)	3.11	7.83	-5.76	0	5	0	30	369.509	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	9.16	-38.23	1	5	1	31	370.517	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	10.09	-42.24	1	5	1	31	370.517	10	↓ MOL2 SDF SMILES Flexibase

35499745

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35844708

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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	9.64	-6.04	0	4	0	21	407.48	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.88	-45.46	1	4	1	22	408.488	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.91	-52.16	1	4	1	22	408.488	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17707
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 = 17707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17707&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": "17707"        

    });
</script>

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