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ZINC Item

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55060747

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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	5.89	-36.79	2	4	1	45	297.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.34	-9.01	1	4	0	44	296.436	6	↓ MOL2 SDF SMILES Flexibase

70203197

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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	3.62	-37.5	3	3	1	46	245.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.38	-7.84	2	3	0	41	244.747	3	↓ MOL2 SDF SMILES Flexibase

70203199

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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	3.64	-37.59	3	3	1	46	245.755	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	2.24	-5.44	2	3	0	41	244.747	3	↓ MOL2 SDF SMILES Flexibase

70203424

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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)	1.63	3.6	-37.21	3	3	1	46	290.206	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.36	-8.04	2	3	0	41	289.198	3	↓ MOL2 SDF SMILES Flexibase

70203426

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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)	1.63	3.62	-37.13	3	3	1	46	290.206	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.23	-5.69	2	3	0	41	289.198	3	↓ MOL2 SDF SMILES Flexibase

48790547

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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)	0.72	4.97	-15.39	1	4	0	49	266.366	3	↓ MOL2 SDF SMILES Flexibase

48790549

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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)	0.72	4.96	-14.83	1	4	0	49	266.366	3	↓ MOL2 SDF SMILES Flexibase

48790684

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4923717

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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)	1.80	6.78	-15.57	1	4	0	49	294.42	4	↓ MOL2 SDF SMILES Flexibase

48790686

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4923717

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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)	1.80	6.26	-12.95	1	4	0	49	294.42	4	↓ MOL2 SDF SMILES Flexibase

48793862

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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)	2.32	6.83	-15.04	1	4	0	49	359.289	4	↓ MOL2 SDF SMILES Flexibase

48793865

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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)	2.32	7.12	-14.64	1	4	0	49	359.289	4	↓ MOL2 SDF SMILES Flexibase

48945100

Analogs

37821928
37821929
37821930

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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)	1.28	5.8	-14.96	1	4	0	49	280.393	3	↓ MOL2 SDF SMILES Flexibase

48945101

Analogs

37821928
37821929
37821930

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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)	1.28	5.8	-14.32	1	4	0	49	280.393	3	↓ MOL2 SDF SMILES Flexibase

48945102

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37821928
37821929
37821930

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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)	1.28	5.78	-14.43	1	4	0	49	280.393	3	↓ MOL2 SDF SMILES Flexibase

48945103

Analogs

37821928
37821929
37821930

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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)	1.28	5.78	-14.99	1	4	0	49	280.393	3	↓ MOL2 SDF SMILES Flexibase

49315741

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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	7.24	-13.91	1	4	0	49	314.838	5	↓ MOL2 SDF SMILES Flexibase

49315742

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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	7.52	-14.72	1	4	0	49	314.838	5	↓ MOL2 SDF SMILES Flexibase

37821308

Analogs

35736784
35736785
35736786
35736787
35717416

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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)	0.78	1.84	-42.75	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

37821309

Analogs

35736784
35736785
35736786
35736787
35717416

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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)	0.78	1.82	-41.25	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

37821310

Analogs

35736784
35736785
35736786
35736787
35717416

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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)	0.78	1.92	-39.04	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

37821311

Analogs

35736784
35736785
35736786
35736787
35717416

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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)	0.78	1.91	-39.97	3	4	1	57	255.363	3	↓ MOL2 SDF SMILES Flexibase

37821928

Analogs

48945100
48945101
48945102
48945103

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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	6.06	-40.18	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase

37821929

Analogs

48945100
48945101
48945102
48945103

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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	6.15	-38.08	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase

37821930

Analogs

48945100
48945101
48945102
48945103

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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	6.04	-37.57	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase

37821931

Analogs

48945100
48945101
48945102
48945103

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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	6.02	-37.15	2	3	1	37	253.391	3	↓ MOL2 SDF SMILES Flexibase

37822006

Analogs

35736784
35736785
35736786
35736787

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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	2.66	-41.33	3	4	1	57	269.39	3	↓ MOL2 SDF SMILES Flexibase

37822007

Analogs

35736784
35736785
35736786
35736787

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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	2.66	-42.9	3	4	1	57	269.39	3	↓ MOL2 SDF SMILES Flexibase

37822008

Analogs

35736784
35736785
35736786
35736787

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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	2.74	-40.07	3	4	1	57	269.39	3	↓ MOL2 SDF SMILES Flexibase

37822009

Analogs

35736784
35736785
35736786
35736787

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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	2.75	-39.15	3	4	1	57	269.39	3	↓ MOL2 SDF SMILES Flexibase

49532043

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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	4.42	-36	3	3	1	46	239.364	4	↓ MOL2 SDF SMILES Flexibase

49532044

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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	4.42	-35.8	3	3	1	46	239.364	4	↓ MOL2 SDF SMILES Flexibase

49532061

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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)	1.65	3.35	-39.95	3	4	1	55	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.15	-9.2	2	4	0	50	268.382	5	↓ MOL2 SDF SMILES Flexibase

49532062

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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)	1.65	3.35	-39.29	3	4	1	55	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	2.15	-9.03	2	4	0	50	268.382	5	↓ MOL2 SDF SMILES Flexibase

49532063

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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)	1.65	3.35	-37.05	3	4	1	55	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	1.96	-5.05	2	4	0	50	268.382	5	↓ MOL2 SDF SMILES Flexibase

49532064

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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)	1.65	3.35	-37.42	3	4	1	55	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	1.96	-4.97	2	4	0	50	268.382	5	↓ MOL2 SDF SMILES Flexibase

49532079

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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	4.44	-35.8	3	3	1	46	239.364	4	↓ MOL2 SDF SMILES Flexibase

49532080

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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	4.44	-35.83	3	3	1	46	239.364	4	↓ MOL2 SDF SMILES Flexibase

49532168

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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	0.98	-41.15	4	4	1	66	255.363	4	↓ MOL2 SDF SMILES Flexibase

49532169

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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	0.98	-40.46	4	4	1	66	255.363	4	↓ MOL2 SDF SMILES Flexibase

49532170

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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	0.98	-38.44	4	4	1	66	255.363	4	↓ MOL2 SDF SMILES Flexibase

49532171

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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)	1.04	0.98	-38.88	4	4	1	66	255.363	4	↓ MOL2 SDF SMILES Flexibase

49546892

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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)	2.51	5.17	-36.02	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.28	-9.53	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

49546894

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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	5.17	-35.88	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.28	-9.43	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

49546915

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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)	2.21	4.1	-40.04	3	4	1	55	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	3.24	-11.66	2	4	0	50	282.409	6	↓ MOL2 SDF SMILES Flexibase

49546917

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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)	2.21	4.1	-39.34	3	4	1	55	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	3.25	-11.34	2	4	0	50	282.409	6	↓ MOL2 SDF SMILES Flexibase

49546919

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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)	2.21	4.1	-37.17	3	4	1	55	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	3.05	-6.91	2	4	0	50	282.409	6	↓ MOL2 SDF SMILES Flexibase

49546922

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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)	2.21	4.1	-37.48	3	4	1	55	283.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	3.05	-6.63	2	4	0	50	282.409	6	↓ MOL2 SDF SMILES Flexibase

49546949

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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	5.19	-35.92	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.14	-6.98	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

49546950

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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	5.19	-35.96	3	3	1	46	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.14	-6.73	2	3	0	41	252.383	5	↓ MOL2 SDF SMILES Flexibase

49547094

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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	2.07	-43.25	4	4	1	66	269.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	0.87	-12.3	3	4	0	61	268.382	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39455
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 = 39455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39455&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": "39455"        

    });
</script>

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