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ZINC Item

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20118350

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)	4.00	6.65	-4.34	0	3	0	22	277.408	7	↓ MOL2 SDF SMILES Flexibase

20118326

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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)	2.93	4.68	-4.39	0	3	0	22	300.196	5	↓ MOL2 SDF SMILES Flexibase

20118289

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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	6.76	-4.58	0	3	0	22	277.408	7	↓ MOL2 SDF SMILES Flexibase

20118287

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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	6.76	-4.54	0	3	0	22	277.408	7	↓ MOL2 SDF SMILES Flexibase

20118231

Analogs

33809289

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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)	4.28	8.48	-4.38	0	3	0	22	305.462	6	↓ MOL2 SDF SMILES Flexibase

20118228

Analogs

33809289
16247711

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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)	4.28	8.48	-4.38	0	3	0	22	305.462	6	↓ MOL2 SDF SMILES Flexibase

20118224

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)	3.56	5.23	-5.18	0	3	0	22	334.641	5	↓ MOL2 SDF SMILES Flexibase

20118209

Analogs

70516661
70516662
70516667
70516668
70516681

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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)	4.03	6.72	-4.56	0	3	0	22	277.408	6	↓ MOL2 SDF SMILES Flexibase

20118352

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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	6.65	-4.37	0	3	0	22	277.408	7	↓ MOL2 SDF SMILES Flexibase

20118366

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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)	4.03	6.66	-4.75	0	3	0	22	277.408	6	↓ MOL2 SDF SMILES Flexibase

20118532

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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	5.39	-5.67	0	3	0	22	314.223	5	↓ MOL2 SDF SMILES Flexibase

20118613

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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	6.05	-4.82	0	3	0	22	348.668	5	↓ MOL2 SDF SMILES Flexibase

20118722

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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	5.43	-5.83	0	4	0	31	291.391	8	↓ MOL2 SDF SMILES Flexibase

20118724

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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)	3.57	6.65	-4.36	0	3	0	22	295.81	7	↓ MOL2 SDF SMILES Flexibase

20118738

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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	7.12	-4.43	0	3	0	22	291.435	6	↓ MOL2 SDF SMILES Flexibase

19999716

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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)	0.71	1.59	-13.89	1	6	0	68	309.362	7	↓ MOL2 SDF SMILES Flexibase

19999719

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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)	0.71	1.66	-13.87	1	6	0	68	309.362	7	↓ MOL2 SDF SMILES Flexibase

36128124

Analogs

43424321
43424322

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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)	2.55	4.32	-47.46	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.16	-89.53	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128125

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43424321
43424322

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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)	2.55	4.05	-47.73	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.22	-89.98	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128126

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43424321
43424322

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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)	2.55	4.04	-47.75	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.21	-89.98	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128127

Analogs

43424321
43424322

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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)	2.55	4.33	-47.39	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.18	-89.52	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128140

Analogs

43424329
43424330

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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)	2.51	4.38	-41.93	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.22	-96.1	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128141

Analogs

43424329
43424330

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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)	2.51	4.12	-41.88	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.28	-96.54	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128142

Analogs

43424329
43424330

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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)	2.51	4.11	-42.09	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.27	-96.68	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128143

Analogs

43424329
43424330

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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)	2.51	4.4	-41.87	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.24	-95.82	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128152

Analogs

43424323
43424324

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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	4.32	-45.84	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.16	-89.14	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128153

Analogs

43424323
43424324

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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	4.05	-46.11	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.22	-89.69	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128154

Analogs

43424323
43424324

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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	4.04	-46.07	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.21	-89.67	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

36128155

Analogs

43424323
43424324

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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	4.33	-45.8	3	4	1	49	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	6.18	-89.15	4	4	2	51	294.439	7	↓ MOL2 SDF SMILES Flexibase

12855325

Analogs

12855332

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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	4.3	-6.34	1	4	0	42	307.434	6	↓ MOL2 SDF SMILES Flexibase

12855332

Analogs

12855325

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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	4.36	-6.36	1	4	0	42	307.434	6	↓ MOL2 SDF SMILES Flexibase

66420888

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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	3.39	-7.5	1	4	0	42	378.694	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	5.59	-42.82	2	4	1	43	379.702	5	↓ MOL2 SDF SMILES Flexibase

66420890

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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	3.53	-7.54	1	4	0	42	378.694	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	5.75	-41.88	2	4	1	43	379.702	5	↓ MOL2 SDF SMILES Flexibase

69665659

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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)	1.92	3.68	-37.74	2	5	1	46	329.848	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	1.14	-7.38	1	5	0	45	328.84	7	↓ MOL2 SDF SMILES Flexibase

69665664

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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)	1.92	3.76	-35.66	2	5	1	46	329.848	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	1.2	-7.49	1	5	0	45	328.84	7	↓ MOL2 SDF SMILES Flexibase

65353566

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43703979
43703981

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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)	0.77	0.3	-14.1	3	6	0	85	308.378	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.77	2.56	-53.56	4	6	1	86	309.386	6	↓ MOL2 SDF SMILES Flexibase

69740465

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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)	1.00	3.57	-41.17	2	6	1	70	320.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.03	-10.31	1	6	0	69	319.405	7	↓ MOL2 SDF SMILES Flexibase

69740466

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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)	1.00	3.65	-39.3	2	6	1	70	320.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	1.09	-10.47	1	6	0	69	319.405	7	↓ MOL2 SDF SMILES Flexibase

69819107

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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)	1.41	3.23	-38.32	2	5	1	46	313.393	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	0.69	-7.86	1	5	0	45	312.385	7	↓ MOL2 SDF SMILES Flexibase

69819109

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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)	1.41	3.31	-36.34	2	5	1	46	313.393	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	0.75	-7.98	1	5	0	45	312.385	7	↓ MOL2 SDF SMILES Flexibase

48927653

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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)	2.71	5.4	-6.83	0	4	0	45	274.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	7.5	-41.97	1	4	1	47	275.372	5	↓ MOL2 SDF SMILES Flexibase

48927655

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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)	2.66	5.42	-9.43	0	4	0	45	274.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.53	-40.49	1	4	1	47	275.372	5	↓ MOL2 SDF SMILES Flexibase

48927657

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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)	2.68	5.38	-7.38	0	4	0	45	274.364	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.49	-41.64	1	4	1	47	275.372	5	↓ MOL2 SDF SMILES Flexibase

48927667

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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)	1.77	2.68	-9.8	1	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.8	-43.88	2	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase

48927669

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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)	1.77	2.3	-10.06	1	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.48	-43.79	2	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase

48927671

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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)	1.74	2.71	-12.35	1	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.83	-43.33	2	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase

48927673

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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)	1.74	2.33	-12.6	1	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.51	-43.33	2	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase

48945605

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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)	2.75	4.23	-13.22	2	4	0	48	308.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.34	-47.05	3	4	1	49	309.455	6	↓ MOL2 SDF SMILES Flexibase

48945606

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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	4.56	-14.36	2	4	0	48	308.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	6.66	-38.38	3	4	1	49	309.455	6	↓ MOL2 SDF SMILES Flexibase

48945607

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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)	2.73	4.22	-15.68	2	4	0	48	308.447	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.32	-47.34	3	4	1	49	309.455	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22333
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 = 22333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22333&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": "22333"        

    });
</script>

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