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ZINC Item

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61703771

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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	6.76	-36.99	2	2	1	26	260.279	4	↓ MOL2 SDF SMILES Flexibase

61703772

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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	6.76	-39.36	2	2	1	26	260.279	4	↓ MOL2 SDF SMILES Flexibase

34561180

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28226613

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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)	2.53	9.2	-32.87	1	3	1	31	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.73	-5.04	0	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase

53330417

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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)	3.60	8.02	-34.17	2	1	1	17	204.337	2	↓ MOL2 SDF SMILES Flexibase

53330421

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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)	3.60	7.97	-34.25	2	1	1	17	204.337	2	↓ MOL2 SDF SMILES Flexibase

62772340

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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	7.42	-34.94	2	1	1	17	255.179	2	↓ MOL2 SDF SMILES Flexibase

62772341

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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	7.9	-27.45	2	1	1	17	255.179	2	↓ MOL2 SDF SMILES Flexibase

62772346

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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	7.59	-35.23	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772347

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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	7.84	-31.62	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772348

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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	7.38	-39.02	2	1	1	17	228.718	2	↓ MOL2 SDF SMILES Flexibase

62772349

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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	7.37	-38.8	2	1	1	17	228.718	2	↓ MOL2 SDF SMILES Flexibase

62772356

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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	7.47	-39.02	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772357

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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	7.45	-38.71	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772360

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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	7.63	-39.65	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772361

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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	7.62	-42.58	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772362

Analogs

60696251
60696253
60696900
60696902
60698145

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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	7.49	-35.28	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772363

Analogs

60696251
60696253
60696900
60696902
60698145

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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	7.97	-30.17	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772366

Analogs

60696778
60696904
60696905
60698156
60698157

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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	7.93	-32	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772367

Analogs

60696778
60696904
60696905
60698156
60698157

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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	7.6	-38.75	2	1	1	17	273.169	2	↓ MOL2 SDF SMILES Flexibase

62772370

Analogs

60698318
60698321
43459724
43459725
43459726

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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	7.36	-31.56	2	1	1	17	212.263	2	↓ MOL2 SDF SMILES Flexibase

62772371

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60698318
60698321
43459724
43459725
43459726

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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	7.04	-40.9	2	1	1	17	212.263	2	↓ MOL2 SDF SMILES Flexibase

62772416

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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)	3.59	6.92	-33.76	2	2	1	26	285.205	3	↓ MOL2 SDF SMILES Flexibase

62772417

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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)	3.59	7.45	-31.95	2	2	1	26	285.205	3	↓ MOL2 SDF SMILES Flexibase

62772418

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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)	3.59	6.93	-37.33	2	2	1	26	285.205	3	↓ MOL2 SDF SMILES Flexibase

62772419

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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)	3.59	6.92	-40.83	2	2	1	26	285.205	3	↓ MOL2 SDF SMILES Flexibase

69492776

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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	9	-9.6	0	2	0	20	285.309	4	↓ MOL2 SDF SMILES Flexibase

69492777

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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	9.05	-9.51	0	2	0	20	285.309	4	↓ MOL2 SDF SMILES Flexibase

69517049

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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)	1.77	6.09	-19.81	0	5	0	58	324.446	5	↓ MOL2 SDF SMILES Flexibase

69517052

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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)	1.77	6.07	-19.49	0	5	0	58	324.446	5	↓ MOL2 SDF SMILES Flexibase

69759134

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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	7.16	-29.7	2	1	1	17	212.263	2	↓ MOL2 SDF SMILES Flexibase

69759136

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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	7.16	-29.69	2	1	1	17	212.263	2	↓ MOL2 SDF SMILES Flexibase

69842235

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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)	2.39	4.29	-36.58	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	2.98	-2.46	2	2	0	32	205.301	2	↓ MOL2 SDF SMILES Flexibase

69842237

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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)	2.39	4.4	-35.57	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.12	-1.84	2	2	0	32	205.301	2	↓ MOL2 SDF SMILES Flexibase

69842239

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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)	2.39	4.43	-35.3	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.47	-2	2	2	0	32	205.301	2	↓ MOL2 SDF SMILES Flexibase

69842241

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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)	2.39	4.35	-36.65	3	2	1	37	206.309	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	3.34	-1.98	2	2	0	32	205.301	2	↓ MOL2 SDF SMILES Flexibase

69842266

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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)	2.84	5.09	-35.56	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.8	-1.84	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842267

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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)	2.84	4.96	-36.62	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	3.66	-2.48	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842268

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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)	2.84	5.02	-36.62	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.03	-1.99	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842270

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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)	2.84	5.11	-35.31	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.14	-2.14	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842283

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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)	2.79	5.21	-36.63	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	4	-1.59	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842288

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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)	2.79	4.93	-37.3	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.62	-2.09	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842290

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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)	2.79	4.92	-37.73	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	3.89	-1.88	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842291

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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)	2.79	5.31	-35.96	3	2	1	37	220.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	4.55	-1.85	2	2	0	32	219.328	2	↓ MOL2 SDF SMILES Flexibase

69842298

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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)	2.55	4.35	-40.48	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.05	-2.86	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842300

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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)	2.55	4.48	-39.51	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.19	-2.22	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842302

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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)	2.55	4.5	-39.25	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.53	-2.64	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842304

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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)	2.55	4.42	-40.51	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.41	-2.44	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842332

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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)	2.53	4.35	-40.76	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.05	-3.66	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842334

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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	4.47	-40.26	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.19	-3.15	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

69842335

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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	4.5	-40.17	3	2	1	37	224.299	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.53	-3.16	2	2	0	32	223.291	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8514
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 = 8514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8514&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": "8514"        

    });
</script>

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