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ZINC Item

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9707477

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)	4.08	1.61	-9.45	0	8	0	77	428.496	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	1.92	-36.67	1	8	1	78	429.504	3	↓ MOL2 SDF SMILES Flexibase

9707478

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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)	3.91	0.78	-10.24	0	8	0	77	434.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	1.09	-36.75	1	8	1	78	435.895	3	↓ MOL2 SDF SMILES Flexibase

9707479

Analogs

9707488
9707494
5226018

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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)	3.93	0.78	-9.66	0	8	0	77	434.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	1.09	-39.89	1	8	1	78	435.895	3	↓ MOL2 SDF SMILES Flexibase

9707480

Analogs

9707495
9707553

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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)	4.00	1.71	-9.97	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	1.91	-27.57	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707481

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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)	4.54	0.63	-9.47	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	1.03	-40.29	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707482

Analogs

9707493

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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)	4.54	0.63	-10.73	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	1.07	-38.19	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707483

Analogs

8855021

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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)	4.06	0.17	-9.62	0	8	0	77	479.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	0.47	-40	1	8	1	78	480.346	3	↓ MOL2 SDF SMILES Flexibase

9707484

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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)	4.41	1.02	-10.8	0	8	0	77	450.502	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	1.42	-38.17	1	8	1	78	451.51	3	↓ MOL2 SDF SMILES Flexibase

9707485

Analogs

5148103

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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	1.07	-8.64	0	8	0	77	428.924	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	1.38	-36.96	1	8	1	78	429.932	6	↓ MOL2 SDF SMILES Flexibase

9707486

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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)	4.33	1.09	-9.44	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	1.5	-38.04	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707487

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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)	4.35	1.11	-9.5	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	1.54	-37.2	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707488

Analogs

9707494
9707479
5226018

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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)	4.38	1.1	-9.44	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	1.54	-37.25	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707489

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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)	4.75	1.47	-9.28	0	8	0	77	462.941	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	1.77	-39.17	1	8	1	78	463.949	3	↓ MOL2 SDF SMILES Flexibase

9707490

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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)	4.05	1.92	-10.88	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	2.02	-30.06	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707491

Analogs

9707552

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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)	4.09	1.52	-10.54	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	1.95	-41.95	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707492

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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)	4.56	0.65	-9.11	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	0.95	-39.87	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707493

Analogs

9707482

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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)	4.58	0.62	-10.16	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	1.06	-37.25	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707494

Analogs

5297821
9707479
9707488

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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)	4.61	0.63	-9.89	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	1.07	-40.97	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707495

Analogs

9707480

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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)	4.68	1.56	-9.6	0	8	0	77	487.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	1.76	-29.73	1	8	1	78	488.33	3	↓ MOL2 SDF SMILES Flexibase

9707496

Analogs

5148101

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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)	4.33	0.88	-9.22	0	8	0	77	448.914	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	1.16	-39.42	1	8	1	78	449.922	4	↓ MOL2 SDF SMILES Flexibase

9707497

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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	1.04	-10.39	0	8	0	77	462.941	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	1.34	-40.63	1	8	1	78	463.949	5	↓ MOL2 SDF SMILES Flexibase

9707498

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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)	3.40	1.69	-13.43	0	9	0	94	442.907	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	1.99	-41.29	1	9	1	95	443.915	4	↓ MOL2 SDF SMILES Flexibase

9707499

Analogs

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Popular Name: benzyl benzyl

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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)	3.99	1.76	-13.65	0	10	0	103	492.923	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	2.06	-41.66	1	10	1	104	493.931	6	↓ MOL2 SDF SMILES Flexibase

9707501

Analogs

9707503

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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)	4.64	1.36	-8.53	0	8	0	77	449.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	1.67	-39.41	1	8	1	78	450.35	3	↓ MOL2 SDF SMILES Flexibase

9707502

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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)	4.64	1.32	-10.13	0	8	0	77	449.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	1.76	-36.55	1	8	1	78	450.35	3	↓ MOL2 SDF SMILES Flexibase

9707503

Analogs

9707501

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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)	4.62	2.1	-8.62	0	8	0	77	449.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	2.22	-24.21	1	8	1	78	450.35	3	↓ MOL2 SDF SMILES Flexibase

9707504

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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)	4.52	1.75	-10.01	0	8	0	77	430.512	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	2.05	-37.33	1	8	1	78	431.52	3	↓ MOL2 SDF SMILES Flexibase

9707505

Analogs

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Popular Name: benzyl benzyl

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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)	3.42	2.58	-13.31	0	10	0	103	438.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	2.88	-37.88	1	10	1	104	439.496	6	↓ MOL2 SDF SMILES Flexibase

9707506

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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)	4.43	2.37	-12.03	0	8	0	77	442.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	2.77	-36.75	1	8	1	78	443.531	4	↓ MOL2 SDF SMILES Flexibase

9707507

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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)	4.48	1.92	-10.39	0	8	0	77	442.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	2.2	-35.18	1	8	1	78	443.531	4	↓ MOL2 SDF SMILES Flexibase

9707508

Analogs

4316661

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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)	4.52	1.9	-10.44	0	8	0	77	442.523	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	2.21	-35.3	1	8	1	78	443.531	4	↓ MOL2 SDF SMILES Flexibase

9707509

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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)	5.28	3.06	-12.19	0	8	0	77	470.577	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	3.36	-37.83	1	8	1	78	471.585	4	↓ MOL2 SDF SMILES Flexibase

9707510

Analogs

10357152
10364876

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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	2.73	-10.57	0	8	0	77	450.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	3.04	-40.99	1	8	1	78	451.457	4	↓ MOL2 SDF SMILES Flexibase

9707511

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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)	4.89	1.99	-12.09	0	8	0	77	483.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	2.19	-30.14	1	8	1	78	484.367	4	↓ MOL2 SDF SMILES Flexibase

9707512

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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)	4.93	0.96	-10.71	0	8	0	77	483.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.93	1.27	-36.22	1	8	1	78	484.367	4	↓ MOL2 SDF SMILES Flexibase

9707513

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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	0.96	-9.61	0	8	0	77	483.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	1.27	-39.43	1	8	1	78	484.367	4	↓ MOL2 SDF SMILES Flexibase

9707514

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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)	4.24	1.48	-10.46	0	8	0	77	442.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	1.76	-37.28	1	8	1	78	443.531	6	↓ MOL2 SDF SMILES Flexibase

9707515

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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)	-1.90	-4.93	-24.26	4	12	0	163	348.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.90	-4.63	-45.38	5	12	1	164	349.331	4	↓ MOL2 SDF SMILES Flexibase

9707516

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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)	2.51	0.62	-78.74	2	10	2	86	458.611	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	0.93	-161.06	3	10	3	87	459.619	6	↓ MOL2 SDF SMILES Flexibase

9707518

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9707519

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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)	4.79	2.74	-11.78	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	3.11	-35.27	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707519

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9707518

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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)	4.79	2.71	-11.68	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	3.02	-36.42	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707520

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9707521

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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)	4.84	2.38	-10.63	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	2.65	-34.13	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707521

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9707520

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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)	4.84	2.16	-10.33	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	2.47	-34.13	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707522

Analogs

9707523
8706121
8706122

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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)	4.89	2.2	-10.26	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	2.63	-32.75	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707523

Analogs

8706121
8706122

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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)	4.89	2.35	-10.64	0	8	0	77	456.55	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	2.78	-32.97	1	8	1	78	457.558	4	↓ MOL2 SDF SMILES Flexibase

9707524

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9707525

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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)	4.22	3.04	-14.44	0	8	0	77	464.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	3.27	-29.74	1	8	1	78	465.484	4	↓ MOL2 SDF SMILES Flexibase

9707525

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9707524

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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)	4.22	2.9	-12.73	0	8	0	77	464.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	3.27	-36.39	1	8	1	78	465.484	4	↓ MOL2 SDF SMILES Flexibase

9707526

Analogs

9707527

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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)	4.32	3.01	-10.58	0	8	0	77	464.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	3.45	-38.73	1	8	1	78	465.484	4	↓ MOL2 SDF SMILES Flexibase

9707527

Analogs

9707526

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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)	4.32	3.18	-10.69	0	8	0	77	464.476	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	3.61	-38.39	1	8	1	78	465.484	4	↓ MOL2 SDF SMILES Flexibase

9707528

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9707529

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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)	4.61	1.95	-10.42	0	8	0	77	456.55	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	2.26	-35.75	1	8	1	78	457.558	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7880
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 = 7880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7880&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": "7880"        

    });
</script>

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