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ZINC Item

Suppliers, Protomers, & Similar Substances

20128956

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)	2.10	6.12	-34.72	2	2	1	16	225.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.54	-105.42	3	2	2	21	226.389	6	↓ MOL2 SDF SMILES Flexibase

20128963

Analogs

37997569
37997570

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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)	2.48	6.72	-35.18	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.15	-106.44	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

20129017

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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)	2.66	6.82	-34.96	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	8.13	-103.44	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

20129018

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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)	2.66	6.8	-33.99	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	8.12	-103.46	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

20129134

Analogs

37997596
37997597

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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)	3.03	6.85	-35.82	2	2	1	16	304.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.27	-111.18	3	2	2	21	305.285	6	↓ MOL2 SDF SMILES Flexibase

20129147

Analogs

41202888
41202891

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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)	2.88	7.65	-35.12	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.96	-103.63	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20129148

Analogs

41202888
41202891

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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)	2.88	7.64	-34.08	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.96	-103.53	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20129172

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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	6.95	-34.88	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	8.37	-105.56	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

20129176

Analogs

37997646
37997647

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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	6.74	-35.81	2	2	1	16	259.826	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	8.16	-110.88	3	2	2	21	260.834	6	↓ MOL2 SDF SMILES Flexibase

20129205

Analogs

45663749
45663750
45665865
45665867

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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)	3.16	7.44	-35.29	2	2	1	16	253.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.73	-105.2	3	2	2	21	254.443	7	↓ MOL2 SDF SMILES Flexibase

20129206

Analogs

45663749
45663750
45665865
45665867

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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)	3.16	7.79	-32.89	2	2	1	16	253.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.97	-100.73	3	2	2	21	254.443	7	↓ MOL2 SDF SMILES Flexibase

57994211

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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)	2.57	7.11	-33.04	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.32	-101.64	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

57994214

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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)	2.57	6.95	-33.32	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.3	-108.07	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

57994260

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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)	2.95	7.63	-35.37	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.88	-109.29	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

57994261

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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)	2.95	7.52	-33.24	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.89	-102.54	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

57994281

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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)	2.80	7.9	-34.85	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.13	-108.09	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

57994284

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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)	2.80	7.78	-33.08	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.15	-101.73	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

57994325

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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)	3.31	7.72	-33.89	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.93	-105.69	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

57994327

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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)	3.31	7.56	-33.95	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.91	-111.65	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

57994333

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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)	3.51	7.84	-33.9	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.05	-107.29	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

57994336

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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)	3.51	7.68	-34.7	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.03	-114.2	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

57994486

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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	7.74	-33.88	2	2	1	16	273.853	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.95	-107.09	3	2	2	21	274.861	6	↓ MOL2 SDF SMILES Flexibase

57994488

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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	7.58	-34.65	2	2	1	16	273.853	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.93	-113.97	3	2	2	21	274.861	6	↓ MOL2 SDF SMILES Flexibase

70089954

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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	7.48	-33.94	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.65	-101.69	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

70089955

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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	7.45	-33.24	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.64	-101.96	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

70092149

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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)	3.51	8.29	-35.56	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.36	-105.1	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

70092150

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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)	3.51	8.25	-34.27	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.35	-105.93	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

70092151

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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)	3.51	8.19	-33.39	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.36	-100.04	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

70092152

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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)	3.51	8.16	-32.94	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.35	-100.09	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

41202888

Analogs

41202891
20129147
20129148

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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	8.56	-33.71	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.74	-101.7	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

41202891

Analogs

41202888
20129147
20129148

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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	8.54	-33.02	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.74	-101.7	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

37229475

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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	8.27	-33.3	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.48	-99.69	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

37229477

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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	8.04	-34.18	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.45	-99.76	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

37229633

Analogs

45664163
45664164
45684730
45684733

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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	7.42	-33.28	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.62	-101.76	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

37229635

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45664163
45664164
45684730
45684733

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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)	3.40	7.46	-34.15	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	8.63	-101.64	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25612
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 = 25612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25612&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": "25612"        

    });
</script>

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