ZINC 12

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ZINC Item

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19435285

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)	1.77	5.13	-114.74	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.12	-42.09	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19435286

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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)	1.77	5.11	-110.98	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.18	-43.13	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19435288

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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)	1.77	5.1	-110.72	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.16	-42.01	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19435290

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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)	1.77	5.24	-114.58	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.26	-42.34	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19439116

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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	5.45	-110.39	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	3.85	-47.16	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19439118

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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	5.29	-120.71	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	3.24	-41.75	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19439120

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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	5.26	-120.51	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	3.18	-41.81	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

19439122

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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	5.68	-111.68	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.11	-42.68	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase

36128527

Analogs

42391760
42391764

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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)	0.22	4.59	-94.47	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

36128528

Analogs

42391760
42391764

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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)	0.22	4.71	-103.28	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

36128533

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.22	5.28	-105.87	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

36128534

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.22	4.79	-124.3	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

36128535

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.22	5.22	-96.41	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

36128536

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.22	4.4	-109.61	4	4	2	52	269.433	3	↓ MOL2 SDF SMILES Flexibase

36128538

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.91	6.23	-116.31	4	4	2	52	283.46	4	↓ MOL2 SDF SMILES Flexibase

36128539

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.91	4.57	-109.4	4	4	2	52	283.46	4	↓ MOL2 SDF SMILES Flexibase

36128540

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.91	5.11	-107.31	4	4	2	52	283.46	4	↓ MOL2 SDF SMILES Flexibase

36128541

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	0.91	5.59	-97.41	4	4	2	52	283.46	4	↓ MOL2 SDF SMILES Flexibase

36128542

Analogs

42391774
42391778
42391780
42391784
42391788

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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)	1.47	6.98	-116.68	4	4	2	52	297.487	5	↓ MOL2 SDF SMILES Flexibase

36128543

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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)	1.47	5.35	-110.01	4	4	2	52	297.487	5	↓ MOL2 SDF SMILES Flexibase

36128544

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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)	1.47	6.61	-97.71	4	4	2	52	297.487	5	↓ MOL2 SDF SMILES Flexibase

36128545

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)	1.47	5.77	-108.34	4	4	2	52	297.487	5	↓ MOL2 SDF SMILES Flexibase

36865934

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)	2.68	7.16	-118.11	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.9	-30.46	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.98	-38.34	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

36865935

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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)	2.68	7.17	-117.63	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.09	-27.42	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.37	-40.22	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

36865936

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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)	2.68	6.65	-119.33	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7	-28.69	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.57	-38.44	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

36865937

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)	2.68	7.11	-113	4	2	2	32	240.435	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.78	-29.61	3	2	1	30	239.427	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.44	-42.67	3	2	1	31	239.427	3	↓ MOL2 SDF SMILES Flexibase

36875078

Analogs

23067002

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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)	1.70	5.91	-114.72	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.74	-37.41	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.66	-29.79	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

36875079

Analogs

23067002

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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)	1.70	5.94	-115.78	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.07	-40.65	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	6.01	-26.86	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

36875080

Analogs

23067002

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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)	1.70	5.45	-116.55	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.35	-38.08	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.77	-27.82	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

36875081

Analogs

23067002

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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)	1.70	5.17	-116.74	4	2	2	32	198.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.09	-38.42	3	2	1	31	197.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.5	-27.83	3	2	1	30	197.346	2	↓ MOL2 SDF SMILES Flexibase

36875174

Analogs

23067002

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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)	1.01	5.2	-113.57	4	2	2	32	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.05	-36.62	3	2	1	31	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.96	-29.7	3	2	1	30	183.319	1	↓ MOL2 SDF SMILES Flexibase

36875175

Analogs

23067002

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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)	1.01	5.29	-114.85	4	2	2	32	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	3.42	-40.48	3	2	1	31	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.78	-29.37	3	2	1	30	183.319	1	↓ MOL2 SDF SMILES Flexibase

36875176

Analogs

23067002

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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)	1.01	4.77	-116.42	4	2	2	32	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	2.72	-38.13	3	2	1	31	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.36	-27	3	2	1	30	183.319	1	↓ MOL2 SDF SMILES Flexibase

36875177

Analogs

23067002

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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)	1.01	4.56	-115.14	4	2	2	32	184.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	2.48	-38.01	3	2	1	31	183.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	4.9	-27.42	3	2	1	30	183.319	1	↓ MOL2 SDF SMILES Flexibase

62934999

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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)	1.09	4.94	-42.72	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62935000

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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)	1.09	4.91	-44.47	2	4	0	65	227.304	2	↓ MOL2 SDF SMILES Flexibase

62936060

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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)	2.24	8.03	-45.89	1	3	0	45	211.305	2	↓ MOL2 SDF SMILES Flexibase

62936061

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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)	2.24	7.99	-43.84	1	3	0	45	211.305	2	↓ MOL2 SDF SMILES Flexibase

62936642

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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)	1.43	5.44	-42.82	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62936643

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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)	1.43	5.4	-43.26	2	4	0	65	241.331	3	↓ MOL2 SDF SMILES Flexibase

62937115

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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)	2.58	8.53	-40.04	1	3	0	45	225.332	3	↓ MOL2 SDF SMILES Flexibase

62937116

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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)	2.58	8.48	-44.41	1	3	0	45	225.332	3	↓ MOL2 SDF SMILES Flexibase

62937549

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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)	1.98	6.21	-42.81	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62937550

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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)	1.98	6.15	-41.89	2	4	0	65	255.358	4	↓ MOL2 SDF SMILES Flexibase

62937927

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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)	3.13	9.3	-40.07	1	3	0	45	239.359	4	↓ MOL2 SDF SMILES Flexibase

62937928

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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)	3.13	9.24	-44.5	1	3	0	45	239.359	4	↓ MOL2 SDF SMILES Flexibase

62964391

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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)	2.40	5.87	-97.03	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.48	-44.58	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.94	-210.04	5	3	3	37	284.512	4	↓ MOL2 SDF SMILES Flexibase

62964392

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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)	2.40	6.07	-100.4	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.67	-44.66	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.94	-211.73	5	3	3	37	284.512	4	↓ MOL2 SDF SMILES Flexibase

62964393

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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)	2.40	5.86	-90	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.46	-43.21	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.89	-203.43	5	3	3	37	284.512	4	↓ MOL2 SDF SMILES Flexibase

62964394

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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)	2.40	6.32	-96.01	4	3	2	35	283.504	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.92	-45.98	3	3	1	34	282.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	8.05	-200.78	5	3	3	37	284.512	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25230
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 = 25230 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25230&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": "25230"        

    });
</script>

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