ZINC 12

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ZINC Item

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11842126

Analogs

11842128

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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)	1.69	0.6	-29.75	0	7	0	80	459.546	4	↓ MOL2 SDF SMILES Flexibase

11842128

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11842126

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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)	1.69	0.99	-34.18	0	7	0	80	459.546	4	↓ MOL2 SDF SMILES Flexibase

36128108

Analogs

8964410

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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)	0.59	9.9	-19.53	2	7	0	90	284.323	1	↓ MOL2 SDF SMILES Flexibase

36128110

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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)	0.57	9.87	-30.5	3	7	0	93	316.39	1	↓ MOL2 SDF SMILES Flexibase

36139274

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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)	0.97	5.4	-30.19	1	7	0	92	397.456	2	↓ MOL2 SDF SMILES Flexibase

36139323

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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	5.39	-27.02	1	7	0	88	417.512	2	↓ MOL2 SDF SMILES Flexibase

20615931

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)	2.95	12	-59.86	2	8	1	90	475.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	9.72	-25.46	1	8	0	89	474.561	7	↓ MOL2 SDF SMILES Flexibase

20615933

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)	2.50	11.4	-62.9	2	8	1	90	472.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	9.11	-27.28	1	8	0	89	471.561	7	↓ MOL2 SDF SMILES Flexibase

20615936

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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	10.45	-57.92	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.33	-21.69	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20615941

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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)	2.36	12.67	-67.87	2	12	1	141	520.57	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	10.4	-34.1	1	12	0	140	519.562	8	↓ MOL2 SDF SMILES Flexibase

20615946

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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)	3.72	13.81	-72.01	2	10	1	123	516.578	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	11.52	-35.12	1	10	0	122	515.57	8	↓ MOL2 SDF SMILES Flexibase

20616153

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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)	4.27	11.83	-58.69	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	10.72	-69.76	1	8	-1	99	485.564	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.7	-22.86	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20616155

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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)	3.88	14.01	-57.19	2	7	1	77	485.608	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.89	-21.43	1	7	0	76	484.6	8	↓ MOL2 SDF SMILES Flexibase

20616161

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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)	2.86	11.01	-63.02	4	8	1	103	486.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.73	-28.95	3	8	0	102	485.588	7	↓ MOL2 SDF SMILES Flexibase

20616164

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)	4.41	13.78	-58.06	2	7	1	77	506.026	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	11.66	-22.14	1	7	0	76	505.018	7	↓ MOL2 SDF SMILES Flexibase

20616169

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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)	3.28	10.24	-63.85	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	7.96	-28.78	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20616177

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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	12.49	-63.83	3	9	1	106	528.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	10.21	-28.3	2	9	0	105	527.625	8	↓ MOL2 SDF SMILES Flexibase

20616184

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)	3.06	11.53	-61.32	3	9	1	106	501.611	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	9.26	-28.35	2	9	0	105	500.603	7	↓ MOL2 SDF SMILES Flexibase

20616190

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)	2.60	9.18	-54.76	3	10	1	115	508.628	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.9	-20.19	2	10	0	114	507.62	8	↓ MOL2 SDF SMILES Flexibase

20616195

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)	3.04	11.23	-59.21	2	8	1	90	461.542	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.95	-25.04	1	8	0	89	460.534	7	↓ MOL2 SDF SMILES Flexibase

20616197

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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	11.38	-60.55	2	8	1	90	472.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.09	-25.95	1	8	0	89	471.561	7	↓ MOL2 SDF SMILES Flexibase

20616199

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)	3.70	14.86	-74.17	2	10	1	123	516.578	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	12.59	-38.7	1	10	0	122	515.57	8	↓ MOL2 SDF SMILES Flexibase

20616201

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)	4.18	13.96	-55.54	2	7	1	77	485.608	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	11.83	-19.96	1	7	0	76	484.6	7	↓ MOL2 SDF SMILES Flexibase

20616203

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)	3.92	13.23	-64.76	2	7	1	77	489.571	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	10.95	-29.03	1	7	0	76	488.563	7	↓ MOL2 SDF SMILES Flexibase

20616206

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)	3.95	13.35	-56.42	2	7	1	77	489.571	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.23	-19.93	1	7	0	76	488.563	7	↓ MOL2 SDF SMILES Flexibase

12032066

Analogs

12032068
12032073
12032075
12032096
12032097

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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)	1.06	6.44	-24.94	0	4	0	42	246.31	1	↓ MOL2 SDF SMILES Flexibase

12032068

Analogs

12032073
12032075
12032096
12032097
12032066

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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)	1.06	6.42	-24.88	0	4	0	42	246.31	1	↓ MOL2 SDF SMILES Flexibase

12032070

Analogs

12032078
12032091
12032094
517971
2097384

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Popular Name: butanoylBLAHone butanoylBLAHone

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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	7.19	-24.8	0	4	0	42	260.337	2	↓ MOL2 SDF SMILES Flexibase

12032073

Analogs

12032075
12032096
12032097
12032066
12032068

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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)	1.31	6.95	-25.3	0	4	0	42	260.337	1	↓ MOL2 SDF SMILES Flexibase

12032075

Analogs

12032096
12032097
12032066
12032068
12032073

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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)	1.31	6.88	-24.59	0	4	0	42	260.337	1	↓ MOL2 SDF SMILES Flexibase

12032078

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12032070
2097384

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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	7.97	-24.94	0	4	0	42	274.364	3	↓ MOL2 SDF SMILES Flexibase

12032079

Analogs

12032081

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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)	1.84	7.8	-24.05	0	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

12032081

Analogs

12032079

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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)	1.84	7.78	-23.92	0	4	0	42	274.364	2	↓ MOL2 SDF SMILES Flexibase

12032087

Analogs

12032089

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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)	-0.45	3.61	-30.81	1	5	0	63	248.282	1	↓ MOL2 SDF SMILES Flexibase

12032089

Analogs

12032087

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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)	-0.45	3.61	-30.83	1	5	0	63	248.282	1	↓ MOL2 SDF SMILES Flexibase

12032091

Analogs

12032094
12032070
517971

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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	7.95	-25.39	0	4	0	42	288.391	3	↓ MOL2 SDF SMILES Flexibase

12032094

Analogs

12032070
12032091
517971

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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	7.54	-24.07	0	4	0	42	288.391	3	↓ MOL2 SDF SMILES Flexibase

12032096

Analogs

12032097
12032066
12032068
12032073

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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)	1.89	6.5	-26.07	0	4	0	42	274.364	1	↓ MOL2 SDF SMILES Flexibase

12032097

Analogs

12032066
12032068
12032073

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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)	1.89	6.76	-26.43	0	4	0	42	274.364	1	↓ MOL2 SDF SMILES Flexibase

12032121

Analogs

12032125
488884

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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)	2.06	0.12	-21.47	0	4	0	42	328.799	1	↓ MOL2 SDF SMILES Flexibase

12032155

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6624539

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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)	2.54	0.87	-19.08	0	4	0	42	320.392	2	↓ MOL2 SDF SMILES Flexibase

12036124

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12036127

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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	1.26	-27.38	0	7	0	80	453.926	3	↓ MOL2 SDF SMILES Flexibase

12036127

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12036124

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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	1.35	-36.04	0	7	0	80	453.926	3	↓ MOL2 SDF SMILES Flexibase

12039070

Analogs

12039073

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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	1.58	-36.73	0	7	0	80	491.563	4	↓ MOL2 SDF SMILES Flexibase

12039073

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12039070

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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	1.41	-27.74	0	7	0	80	491.563	4	↓ MOL2 SDF SMILES Flexibase

12226589

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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)	0.85	0.09	-58.06	1	8	1	83	394.455	1	↓ MOL2 SDF SMILES Flexibase

23920970

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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)	1.10	4.11	-40.56	1	9	0	107	461.54	7	↓ MOL2 SDF SMILES Flexibase

13423831

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8382388

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	13.78	-25.28	1	6	0	71	457.505	4	↓ MOL2 SDF SMILES Flexibase

24986988

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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)	4.09	10.58	-59.71	3	8	1	94	499.591	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.23	-27.09	2	8	0	93	498.583	7	↓ MOL2 SDF SMILES Flexibase

56895843

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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)	1.64	6.69	-15.35	2	4	0	51	281.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	7.55	-40.92	3	4	1	52	282.367	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1555
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 = 1555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1555&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": "1555"        

    });
</script>

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