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ZINC Item

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35368188

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)	2.09	7.97	-51.34	2	6	1	83	312.777	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.59	-10.42	1	6	0	78	311.769	6	↓ MOL2 SDF SMILES Flexibase

35625253

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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)	2.96	8.96	-49.11	2	3	1	37	330.279	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.24	-8.7	1	3	0	32	329.271	6	↓ MOL2 SDF SMILES Flexibase

35625254

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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)	2.96	9.02	-49.17	2	3	1	37	330.279	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.02	-8.95	1	3	0	32	329.271	6	↓ MOL2 SDF SMILES Flexibase

35628817

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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	5.35	-45.62	3	4	1	57	277.388	5	↓ MOL2 SDF SMILES Flexibase

35628818

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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	5.37	-46.94	3	4	1	57	277.388	5	↓ MOL2 SDF SMILES Flexibase

20127101

Analogs

37997127
37997128
37997137
37997138
37997175

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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)	2.35	8.1	-46.54	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	6.69	-8.72	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

20127102

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)	3.23	9.12	-47	2	3	1	37	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.69	-8.1	1	3	0	32	288.435	6	↓ MOL2 SDF SMILES Flexibase

20127104

Analogs

37997159
37997160

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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)	2.42	7.44	-46.68	2	3	1	37	330.221	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.03	-8.09	1	3	0	32	329.213	5	↓ MOL2 SDF SMILES Flexibase

20127105

Analogs

37823237
37823238
37997043
37997044
37997167

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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)	1.04	3.91	-50.93	3	4	1	57	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	4.7	-70.91	2	4	0	60	248.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	2.49	-11.98	2	4	0	53	248.326	5	↓ MOL2 SDF SMILES Flexibase

20127106

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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)	2.15	7.25	-43.04	2	3	1	37	267.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.84	-8.3	1	3	0	32	266.772	5	↓ MOL2 SDF SMILES Flexibase

20127108

Analogs

37997051
37997052

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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)	1.62	7.17	-46.99	2	4	1	40	276.404	6	↓ MOL2 SDF SMILES Flexibase

20127109

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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)	2.33	7.41	-51.88	2	3	1	37	312.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.99	-8.3	1	3	0	32	311.223	5	↓ MOL2 SDF SMILES Flexibase

20127110

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)	2.20	7.31	-51.68	2	3	1	37	267.78	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.88	-8.4	1	3	0	32	266.772	5	↓ MOL2 SDF SMILES Flexibase

20127111

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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)	0.86	3.91	-54.95	3	5	1	66	279.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	2.49	-14.33	2	5	0	62	278.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.85	-74.77	2	5	0	69	278.352	6	↓ MOL2 SDF SMILES Flexibase

20127112

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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)	1.68	6.86	-52.74	2	3	1	37	251.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.43	-9	1	3	0	32	250.317	5	↓ MOL2 SDF SMILES Flexibase

20127113

Analogs

37997067
37997068

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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)	2.31	7.4	-50.27	2	3	1	37	312.231	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.98	-8.18	1	3	0	32	311.223	5	↓ MOL2 SDF SMILES Flexibase

20127114

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)	1.17	6.02	-54.33	2	5	1	55	293.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.59	-12.03	1	5	0	51	292.379	7	↓ MOL2 SDF SMILES Flexibase

20127115

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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)	1.58	6.1	-50.09	2	4	1	46	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.68	-9.72	1	4	0	42	262.353	6	↓ MOL2 SDF SMILES Flexibase

20127116

Analogs

37997077
37997078

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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)	1.56	5.52	-45.67	2	5	1	55	293.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.09	-10.45	1	5	0	51	292.379	7	↓ MOL2 SDF SMILES Flexibase

20127117

Analogs

37997081
37997082

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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	6.91	-49.17	2	3	1	37	269.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	5.45	-10.08	1	3	0	32	268.307	5	↓ MOL2 SDF SMILES Flexibase

20127118

Analogs

37798310
37798311

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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)	2.13	6.37	-51.98	2	4	1	46	299.341	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.94	-11.71	1	4	0	42	298.333	7	↓ MOL2 SDF SMILES Flexibase

20127119

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)	1.55	6.1	-48.35	2	4	1	46	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.68	-10.33	1	4	0	42	262.353	6	↓ MOL2 SDF SMILES Flexibase

20127120

Analogs

37997097
37997098

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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	7.14	-42.53	2	4	1	46	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.71	-9.33	1	4	0	42	276.38	7	↓ MOL2 SDF SMILES Flexibase

20127121

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)	1.95	7.03	-50.1	2	4	1	46	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	5.6	-9.56	1	4	0	42	276.38	7	↓ MOL2 SDF SMILES Flexibase

20127122

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)	1.66	6.86	-51.16	2	3	1	37	251.325	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.43	-8.75	1	3	0	32	250.317	5	↓ MOL2 SDF SMILES Flexibase

20127123

Analogs

37997107
37997108

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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	6.21	-42.83	2	4	1	46	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.79	-9.58	1	4	0	42	262.353	6	↓ MOL2 SDF SMILES Flexibase

20127124

Analogs

37997113
37997114

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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	7.44	-46.55	2	3	1	37	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	6.03	-8.6	1	3	0	32	246.354	5	↓ MOL2 SDF SMILES Flexibase

20127125

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)	1.97	7.46	-46.97	2	3	1	37	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.03	-8.5	1	3	0	32	246.354	5	↓ MOL2 SDF SMILES Flexibase

20127126

Analogs

37997117
37997118

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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)	1.24	4.83	-55.04	3	5	1	66	293.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.4	-14.74	2	5	0	62	292.379	7	↓ MOL2 SDF SMILES Flexibase

20127127

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)	1.95	7.45	-47.05	2	3	1	37	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	6.02	-8.58	1	3	0	32	246.354	5	↓ MOL2 SDF SMILES Flexibase

20127128

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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	8.22	-47.02	2	3	1	37	261.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.8	-8.35	1	3	0	32	260.381	6	↓ MOL2 SDF SMILES Flexibase

20127129

Analogs

37997127
37997128
37997137
37997138
37997175

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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	8.55	-46.67	2	3	1	37	275.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	7.08	-8.48	1	3	0	32	274.408	5	↓ MOL2 SDF SMILES Flexibase

20127130

Analogs

37997129
37997130

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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)	1.75	6.85	-42.04	2	3	1	37	269.315	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.42	-10.19	1	3	0	32	268.307	5	↓ MOL2 SDF SMILES Flexibase

20127131

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)	1.78	6.91	-57.57	2	3	1	37	269.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	5.48	-10.07	1	3	0	32	268.307	5	↓ MOL2 SDF SMILES Flexibase

20127132

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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)	0.86	3.91	-56.38	3	5	1	66	279.36	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.86	-67.06	2	5	0	69	278.352	6	↓ MOL2 SDF SMILES Flexibase

20127172

Analogs

37997211
37997212

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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)	0.55	1.95	-55.23	4	5	1	77	265.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	2.74	-78.36	3	5	0	80	264.325	5	↓ MOL2 SDF SMILES Flexibase

20127182

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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	8.74	-47	2	3	1	37	275.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	7.31	-8.23	1	3	0	32	274.408	6	↓ MOL2 SDF SMILES Flexibase

20127183

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)	1.25	7.17	-57.3	2	4	1	61	258.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	5.74	-12.04	1	4	0	56	257.337	5	↓ MOL2 SDF SMILES Flexibase

20127187

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)	1.46	4.28	-52.37	3	4	1	57	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	4.8	-38.91	2	4	0	60	248.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.86	-10.38	2	4	0	53	248.326	5	↓ MOL2 SDF SMILES Flexibase

20127188

Analogs

37138365

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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)	0.96	1.14	-48.94	4	5	1	77	265.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.92	-40.56	3	5	0	80	264.325	5	↓ MOL2 SDF SMILES Flexibase

20127191

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)	2.89	8.18	-51.05	2	3	1	37	326.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.92	-8.78	1	3	0	32	325.25	5	↓ MOL2 SDF SMILES Flexibase

20127192

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)	2.89	8.17	-51.02	2	3	1	37	326.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.89	-7.97	1	3	0	32	325.25	5	↓ MOL2 SDF SMILES Flexibase

20127193

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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)	2.87	8.18	-47.34	2	3	1	37	326.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.9	-8.31	1	3	0	32	325.25	5	↓ MOL2 SDF SMILES Flexibase

20127194

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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)	2.87	8.16	-51.06	2	3	1	37	326.258	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.88	-8.54	1	3	0	32	325.25	5	↓ MOL2 SDF SMILES Flexibase

20127195

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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	8.22	-46.65	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.96	-8.95	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

20127196

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)	2.53	8.21	-46.62	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.94	-8.21	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

20127197

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)	1.68	8.13	-47.33	2	3	1	37	261.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.89	-8.72	1	3	0	32	260.381	6	↓ MOL2 SDF SMILES Flexibase

20127198

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)	1.68	8.25	-46.01	2	3	1	37	261.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.07	-9.1	1	3	0	32	260.381	6	↓ MOL2 SDF SMILES Flexibase

20127199

Analogs

37997043
37997044

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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)	1.60	4.68	-49.59	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.42	-12.25	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase

20127200

Analogs

37997043
37997044

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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)	1.60	4.67	-49.54	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	3.39	-11.57	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16006
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 = 16006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16006&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": "16006"        

    });
</script>

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