ZINC 12

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ZINC Item

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36642144

Analogs

36642175

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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	7.81	-45.26	1	6	1	63	348.477	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5	-8.74	0	6	0	62	347.469	5	↓ MOL2 SDF SMILES Flexibase

36642175

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36642144

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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)	3.47	9.15	-42.24	1	6	1	63	376.531	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	6.92	-7.93	0	6	0	62	375.523	7	↓ MOL2 SDF SMILES Flexibase

36642206

Analogs

36642236

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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	6.68	-49.96	1	7	1	73	378.503	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.59	-8.53	0	7	0	71	377.495	6	↓ MOL2 SDF SMILES Flexibase

36642236

Analogs

36642206

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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)	3.50	8.48	-43.83	1	7	1	73	406.557	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.33	-8.31	0	7	0	71	405.549	8	↓ MOL2 SDF SMILES Flexibase

36642266

Analogs

36642296

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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)	3.12	8.03	-46.97	1	7	1	73	392.53	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	5.52	-8.32	0	7	0	71	391.522	7	↓ MOL2 SDF SMILES Flexibase

36642296

Analogs

36642266

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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	9.42	-43.68	1	7	1	73	420.584	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.13	-7.96	0	7	0	71	419.576	9	↓ MOL2 SDF SMILES Flexibase

36642326

Analogs

36642356

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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	7.91	-48.93	1	6	1	63	382.922	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.48	-6.79	0	6	0	62	381.914	5	↓ MOL2 SDF SMILES Flexibase

36642356

Analogs

36642326

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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)	4.12	9.72	-42.81	1	6	1	63	410.976	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.42	-6.06	0	6	0	62	409.968	7	↓ MOL2 SDF SMILES Flexibase

36642386

Analogs

36642416

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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)	2.85	7.46	-49.42	1	6	1	63	366.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.04	-7.09	0	6	0	62	365.459	5	↓ MOL2 SDF SMILES Flexibase

36642416

Analogs

36642386

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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)	3.61	9.27	-43.45	1	6	1	63	394.521	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.99	-6.39	0	6	0	62	393.513	7	↓ MOL2 SDF SMILES Flexibase

36642446

Analogs

36642474

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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)	3.50	8.02	-48.88	1	6	1	63	427.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	5.58	-6.69	0	6	0	62	426.365	5	↓ MOL2 SDF SMILES Flexibase

36642474

Analogs

36642446

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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)	4.25	9.82	-42.81	1	6	1	63	455.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	7.53	-5.94	0	6	0	62	454.419	7	↓ MOL2 SDF SMILES Flexibase

36642501

Analogs

36642531

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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)	3.10	7.79	-58.79	1	7	1	73	392.53	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.73	-15.07	0	7	0	71	391.522	7	↓ MOL2 SDF SMILES Flexibase

36642531

Analogs

36642501

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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)	3.85	9.55	-52.63	1	7	1	73	420.584	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.47	-14.95	0	7	0	71	419.576	9	↓ MOL2 SDF SMILES Flexibase

36642561

Analogs

36642591

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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	7.88	-43.94	1	6	1	63	366.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.38	-9.37	0	6	0	62	365.459	5	↓ MOL2 SDF SMILES Flexibase

36642591

Analogs

36642561

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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	9.27	-40.46	1	6	1	63	394.521	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.99	-9	0	6	0	62	393.513	7	↓ MOL2 SDF SMILES Flexibase

36642621

Analogs

36642651

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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	7.53	-46.69	1	6	1	63	384.457	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	5.11	-6.85	0	6	0	62	383.449	5	↓ MOL2 SDF SMILES Flexibase

36642651

Analogs

36642621

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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	9.34	-40.42	1	6	1	63	412.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.06	-5.96	0	6	0	62	411.503	7	↓ MOL2 SDF SMILES Flexibase

36642681

Analogs

36642711

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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)	3.52	8.71	-47.74	1	6	1	63	376.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.24	-8.57	0	6	0	62	375.523	5	↓ MOL2 SDF SMILES Flexibase

36642711

Analogs

36642681

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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	10.5	-41.44	1	6	1	63	404.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.22	-7.75	0	6	0	62	403.577	7	↓ MOL2 SDF SMILES Flexibase

36642741

Analogs

36642771

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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)	3.52	8.99	-55	1	6	1	63	376.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.51	-7.25	0	6	0	62	375.523	5	↓ MOL2 SDF SMILES Flexibase

36642771

Analogs

36642741

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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	10.77	-48.4	1	6	1	63	404.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.61	-10.68	0	6	0	62	403.577	7	↓ MOL2 SDF SMILES Flexibase

36642801

Analogs

36642831

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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	5.94	-49.89	1	8	1	82	408.529	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	3.87	-11.99	0	8	0	81	407.521	7	↓ MOL2 SDF SMILES Flexibase

36642831

Analogs

36642801

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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	7.69	-43.75	1	8	1	82	436.583	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	5.6	-11.66	0	8	0	81	435.575	9	↓ MOL2 SDF SMILES Flexibase

36642859

Analogs

36642889

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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)	3.12	7.76	-44.81	1	7	1	73	392.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	5.25	-10.46	0	7	0	71	391.522	6	↓ MOL2 SDF SMILES Flexibase

36642889

Analogs

36642859

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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	9.14	-41.13	1	7	1	73	420.584	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	6.86	-10	0	7	0	71	419.576	8	↓ MOL2 SDF SMILES Flexibase

36642919

Analogs

36642950

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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)	3.74	8.86	-42.06	1	6	1	63	396.949	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.74	-10.11	0	6	0	62	395.941	5	↓ MOL2 SDF SMILES Flexibase

36642950

Analogs

36642919

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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)	4.50	10.63	-47.26	1	6	1	63	425.003	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.47	-9.88	0	6	0	62	423.995	7	↓ MOL2 SDF SMILES Flexibase

36642980

Analogs

36643010

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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)	3.52	8.88	-55.35	1	6	1	63	376.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.41	-7.56	0	6	0	62	375.523	5	↓ MOL2 SDF SMILES Flexibase

36643010

Analogs

36642980

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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	10.59	-49.09	1	6	1	63	404.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.5	-11.08	0	6	0	62	403.577	7	↓ MOL2 SDF SMILES Flexibase

36643040

Analogs

36643071

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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)	3.74	8.77	-57.01	1	6	1	63	396.949	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.66	-10.31	0	6	0	62	395.941	5	↓ MOL2 SDF SMILES Flexibase

36643071

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36643040

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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)	4.50	10.48	-50.87	1	6	1	63	425.003	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.39	-10.24	0	6	0	62	423.995	7	↓ MOL2 SDF SMILES Flexibase

36643101

Analogs

36643132

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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)	3.35	7.36	-56.41	1	7	1	73	412.948	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	4.96	-13.54	0	7	0	71	411.94	6	↓ MOL2 SDF SMILES Flexibase

36643132

Analogs

36643101

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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)	4.10	9.12	-50.68	1	7	1	73	441.002	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	7.04	-13.09	0	7	0	71	439.994	8	↓ MOL2 SDF SMILES Flexibase

38575458

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Popular Name: methyl methyl

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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)	2.59	5.42	-11.86	1	7	0	94	334.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.7	-35.38	0	7	-1	100	333.374	4	↓ MOL2 SDF SMILES Flexibase

38575478

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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)	3.24	5.71	-8.79	1	5	0	68	304.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	4	-37.85	0	5	-1	74	303.392	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107873
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 = 107873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107873&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": "107873"        

    });
</script>

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