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ZINC Item

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51481276

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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)	2.02	7.2	-37.29	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.11	-24.92	2	4	1	39	264.393	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	7.48	-99.04	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481279

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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)	2.02	7.2	-34.58	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.15	-23.13	2	4	1	39	264.393	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	7.52	-96.78	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481287

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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	7.95	-37.99	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	8.24	-101	3	4	2	43	279.428	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.88	-25.08	2	4	1	39	278.42	7	↓ MOL2 SDF SMILES Flexibase

51481290

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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	7.95	-35.19	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	8.27	-98.82	3	4	2	43	279.428	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.92	-23.17	2	4	1	39	278.42	7	↓ MOL2 SDF SMILES Flexibase

51481293

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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)	2.32	7.72	-35.83	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.02	-97.75	3	4	2	43	279.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.81	-24.97	2	4	1	39	278.42	6	↓ MOL2 SDF SMILES Flexibase

51481298

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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)	2.32	7.72	-33.25	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.05	-95.39	3	4	2	43	279.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.85	-23.15	2	4	1	39	278.42	6	↓ MOL2 SDF SMILES Flexibase

51481301

Analogs

42463361
42463362
42463373
42463374
42463375

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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)	1.53	6.44	-41.67	2	4	1	42	250.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.52	-5.12	1	4	0	37	249.358	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	6.9	-94.7	3	4	2	43	251.374	5	↓ MOL2 SDF SMILES Flexibase

51481303

Analogs

42463361
42463362
42463373
42463374
42463375

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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)	1.53	6.6	-41.51	2	4	1	42	250.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	5.42	-5.07	1	4	0	37	249.358	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	7.1	-92.25	3	4	2	43	251.374	5	↓ MOL2 SDF SMILES Flexibase

51481305

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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	7.3	-40.65	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.76	-94.79	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481309

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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	7.47	-40.4	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.95	-92.28	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481316

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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)	2.20	7.84	-38.63	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	8.29	-93.68	3	4	2	43	279.428	6	↓ MOL2 SDF SMILES Flexibase

51481319

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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)	2.20	8	-38.61	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	8.48	-91.14	3	4	2	43	279.428	6	↓ MOL2 SDF SMILES Flexibase

51481326

Analogs

42463375
42463376
43395837
43395838

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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	8.25	-36.96	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	8.73	-92.44	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase

51481328

Analogs

42463375
42463376
43395837
43395838

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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	8.4	-36.77	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	8.91	-89.81	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase

51481341

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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)	2.84	8.15	-33.8	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.44	-96.1	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.2	-24.89	2	4	1	39	292.447	6	↓ MOL2 SDF SMILES Flexibase

51481345

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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)	2.84	8.15	-31.24	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.24	-23.02	2	4	1	39	292.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.48	-93.73	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase

51481347

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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)	2.77	8.65	-37.93	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.93	-102.01	3	4	2	43	293.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.56	-25.16	2	4	1	39	292.447	7	↓ MOL2 SDF SMILES Flexibase

51481350

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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)	2.77	8.65	-35.09	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.97	-99.72	3	4	2	43	293.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.6	-23.33	2	4	1	39	292.447	7	↓ MOL2 SDF SMILES Flexibase

51481353

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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	6.74	-34.31	2	4	1	42	284.811	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.29	-4	1	4	0	37	283.803	5	↓ MOL2 SDF SMILES Flexibase

51481356

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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	6.75	-32.65	2	4	1	42	284.811	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.31	-5.71	1	4	0	37	283.803	5	↓ MOL2 SDF SMILES Flexibase

51481358

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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)	3.04	7.6	-33.11	2	4	1	42	298.838	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.23	-3.82	1	4	0	37	297.83	6	↓ MOL2 SDF SMILES Flexibase

51481361

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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)	3.04	7.61	-31.42	2	4	1	42	298.838	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.24	-5.52	1	4	0	37	297.83	6	↓ MOL2 SDF SMILES Flexibase

51481363

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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)	3.54	8.35	-33.76	2	4	1	42	312.865	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.99	-3.73	1	4	0	37	311.857	7	↓ MOL2 SDF SMILES Flexibase

51481366

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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)	3.54	8.36	-31.97	2	4	1	42	312.865	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7	-5.37	1	4	0	37	311.857	7	↓ MOL2 SDF SMILES Flexibase

51481370

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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)	2.56	7.78	-45.02	2	4	1	42	298.838	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.41	-4.01	1	4	0	37	297.83	6	↓ MOL2 SDF SMILES Flexibase

51481372

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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)	2.56	7.94	-42.67	2	4	1	42	298.838	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.57	-4.37	1	4	0	37	297.83	6	↓ MOL2 SDF SMILES Flexibase

51481375

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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	8.53	-46	2	4	1	42	312.865	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.18	-3.85	1	4	0	37	311.857	7	↓ MOL2 SDF SMILES Flexibase

51481378

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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	8.69	-43.62	2	4	1	42	312.865	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.33	-4.26	1	4	0	37	311.857	7	↓ MOL2 SDF SMILES Flexibase

51481381

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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)	2.86	8.31	-43.38	2	4	1	42	312.865	6	↓ MOL2 SDF SMILES Flexibase

51481384

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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)	2.86	8.47	-41.12	2	4	1	42	312.865	6	↓ MOL2 SDF SMILES Flexibase

51481401

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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	7.26	-41.01	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.89	-4.3	1	4	0	37	263.385	6	↓ MOL2 SDF SMILES Flexibase

51481403

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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	7.27	-41.39	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.9	-5.56	1	4	0	37	263.385	6	↓ MOL2 SDF SMILES Flexibase

51481406

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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)	2.41	8.01	-41.87	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.66	-4.21	1	4	0	37	277.412	7	↓ MOL2 SDF SMILES Flexibase

51481408

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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)	2.41	8.02	-42.21	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.67	-5.42	1	4	0	37	277.412	7	↓ MOL2 SDF SMILES Flexibase

51481411

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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)	2.20	7.79	-39.38	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase

51481413

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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)	2.20	7.8	-39.71	2	4	1	42	278.42	6	↓ MOL2 SDF SMILES Flexibase

51481422

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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)	2.72	8.22	-37.63	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

51481425

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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)	2.72	8.23	-37.96	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

51481428

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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)	2.65	8.71	-41.87	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase

51481431

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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)	2.65	8.72	-42.14	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase

51481434

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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)	3.34	8.13	-31.39	2	4	1	42	312.865	6	↓ MOL2 SDF SMILES Flexibase

51481437

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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)	3.34	8.14	-29.76	2	4	1	42	312.865	6	↓ MOL2 SDF SMILES Flexibase

51481486

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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)	2.35	8.17	-92.31	3	4	2	43	279.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.68	-23.31	2	4	1	39	278.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.7	-43.12	2	4	1	42	278.42	5	↓ MOL2 SDF SMILES Flexibase

51481489

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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)	2.35	8.6	-88.75	3	4	2	43	279.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.27	-21.48	2	4	1	39	278.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	8.06	-42.1	2	4	1	42	278.42	5	↓ MOL2 SDF SMILES Flexibase

51481493

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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)	2.72	9.14	-90.73	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	8.68	-40.46	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

51481496

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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)	2.72	9.18	-88.97	3	4	2	43	293.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	9.06	-40.47	2	4	1	42	292.447	6	↓ MOL2 SDF SMILES Flexibase

51481504

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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)	1.96	7.25	-39.94	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.56	-98.82	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481507

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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)	1.96	7.26	-39.03	2	4	1	42	264.393	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.75	-93.14	3	4	2	43	265.401	6	↓ MOL2 SDF SMILES Flexibase

51481534

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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)	2.70	8.69	-40.82	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	9.01	-101.81	3	4	2	43	293.455	7	↓ MOL2 SDF SMILES Flexibase

51481537

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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)	2.70	8.7	-39.78	2	4	1	42	292.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	9.2	-96.02	3	4	2	43	293.455	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18697
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 = 18697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18697&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": "18697"        

    });
</script>

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