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ZINC Item

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50906598

Analogs

42447478

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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)	3.62	7.3	-117.8	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase

36533220

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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)	1.39	3.19	-40.87	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	5.25	-105.03	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase

53650893

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	8.79	-112.1	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.96	-34.81	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.46	-28.41	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

53650896

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	8.72	-112.24	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.78	-34.72	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.42	-28.23	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase

53651320

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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)	3.33	9.72	-113.1	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8	-35.16	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.51	-30.1	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase

53651322

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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)	3.33	9.75	-114.04	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.83	-35.36	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.45	-28.77	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase

53651727

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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)	3.48	9.49	-109.98	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.72	-33.05	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.4	-30.01	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase

53651729

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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)	3.48	9.26	-110.75	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.3	-33.2	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	8.09	-28.33	2	2	1	16	239.427	5	↓ MOL2 SDF SMILES Flexibase

53652743

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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	9.88	-107.5	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	8.12	-31.15	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	8.81	-30.1	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase

53652746

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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	9.66	-109.57	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	8.5	-28.64	2	2	1	16	253.454	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.99	7.71	-31.58	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53653154

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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)	3.58	10.36	-113.19	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8.69	-34.97	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	9.15	-30.21	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase

53653157

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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)	3.58	10.43	-115.07	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	9.14	-29.05	2	2	1	16	253.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8.44	-35.12	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53653667

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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)	2.44	6.9	-29.1	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.11	-109.13	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53653671

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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)	2.44	6.84	-29.19	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.12	-112.36	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53654248

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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)	2.71	8.71	-98.11	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.62	-36.76	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53654251

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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)	2.71	8.7	-98.6	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.56	-36.48	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53654794

Analogs

42375123
42375124

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.46	-99.98	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.37	-37.68	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53654799

Analogs

42375123
42375124

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.46	-100.51	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.32	-37.49	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53655690

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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)	3.36	9.23	-97.81	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.14	-35.5	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53655694

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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)	3.36	9.23	-98.17	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.09	-35.2	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

53657351

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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)	3.87	9.63	-97.14	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.55	-34.1	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53657354

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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)	3.87	9.64	-97.62	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.5	-33.89	2	2	1	20	253.454	5	↓ MOL2 SDF SMILES Flexibase

53657977

Analogs

42375123
42375124

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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)	3.46	10.15	-100.96	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.06	-37.63	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53657980

Analogs

42375123
42375124

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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)	3.46	10.15	-101.51	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.01	-37.46	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53658611

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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	7.84	-98.93	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	5.75	-36.88	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.49	-33.68	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

53658614

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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	7.84	-98.92	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	5.7	-36.64	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	6.62	-33.62	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

53659098

Analogs

44518042
44518473
45697147

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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)	2.71	8.73	-95.42	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase

53659469

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44518042
44518473
45697147

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.48	-97.21	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase

53659824

Analogs

45699351

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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)	3.36	9.24	-95.1	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase

53660559

Analogs

45699351

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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)	3.87	9.66	-94.61	3	2	2	21	254.462	5	↓ MOL2 SDF SMILES Flexibase

53660798

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44518042
44518473
45697147

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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)	3.46	10.18	-98.04	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase

53660987

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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	7.86	-95.16	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	6.51	-33.69	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

53884250

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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)	2.45	5.81	-27.39	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884252

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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)	2.45	5.78	-27.98	2	2	1	25	212.357	2	↓ MOL2 SDF SMILES Flexibase

53884302

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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)	3.45	6.87	-31.5	2	2	1	25	240.411	3	↓ MOL2 SDF SMILES Flexibase

53884303

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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)	3.45	6.69	-34.39	2	2	1	25	240.411	3	↓ MOL2 SDF SMILES Flexibase

53884305

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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)	3.45	6.66	-35.06	2	2	1	25	240.411	3	↓ MOL2 SDF SMILES Flexibase

53884307

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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)	3.45	6.86	-32.02	2	2	1	25	240.411	3	↓ MOL2 SDF SMILES Flexibase

53884411

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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)	3.37	6.87	-30.71	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

53884413

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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)	3.37	6.7	-33.62	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

53884416

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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)	3.37	6.67	-34.34	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

53884418

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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)	3.37	6.88	-31.29	2	2	1	25	226.384	4	↓ MOL2 SDF SMILES Flexibase

53884611

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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)	0.99	4.81	-32.61	2	3	1	34	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.69	-3.1	1	3	0	33	227.348	4	↓ MOL2 SDF SMILES Flexibase

53884614

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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)	0.99	4.66	-35.56	2	3	1	34	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.51	-3.55	1	3	0	33	227.348	4	↓ MOL2 SDF SMILES Flexibase

53884616

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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)	0.99	4.61	-36.36	2	3	1	34	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.48	-3.58	1	3	0	33	227.348	4	↓ MOL2 SDF SMILES Flexibase

53884618

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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)	0.99	4.81	-33.27	2	3	1	34	228.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.65	-3.21	1	3	0	33	227.348	4	↓ MOL2 SDF SMILES Flexibase

53885699

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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)	1.78	6.81	-90.22	3	3	2	29	242.407	4	↓ MOL2 SDF SMILES Flexibase

53885701

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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)	1.78	6.67	-92.3	3	3	2	29	242.407	4	↓ MOL2 SDF SMILES Flexibase

53885703

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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)	1.78	6.6	-92.96	3	3	2	29	242.407	4	↓ MOL2 SDF SMILES Flexibase

53885704

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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)	1.78	6.8	-90.61	3	3	2	29	242.407	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16860
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 = 16860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16860&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": "16860"        

    });
</script>

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