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ZINC Item

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48946953

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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	8.98	-32.95	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.21	-8.47	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48946954

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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	8.68	-37.74	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.44	-9.73	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48948902

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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)	2.40	7.6	-43.36	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.26	-11.48	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948904

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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)	2.40	7.63	-42.36	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.28	-11.66	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948910

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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)	2.43	7.61	-40.54	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.35	-9.23	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948912

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43426416
43426417

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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)	2.43	7.65	-41.23	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.34	-9.2	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948914

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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)	2.38	8.76	-39.98	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.5	-11.77	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948916

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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)	2.38	8.8	-40.55	1	4	1	40	278.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.5	-11.7	0	4	0	39	277.364	6	↓ MOL2 SDF SMILES Flexibase

48948918

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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)	3.20	9.69	-38.28	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.42	-7.58	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948920

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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)	3.20	9.68	-39.07	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.37	-7.41	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948922

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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	9.05	-36.32	1	3	1	31	280.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.28	-7.92	0	3	0	30	279.355	5	↓ MOL2 SDF SMILES Flexibase

48948924

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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	9.06	-38.48	1	3	1	31	280.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.84	-7.32	0	3	0	30	279.355	5	↓ MOL2 SDF SMILES Flexibase

48948926

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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)	3.16	8.27	-46.1	1	4	1	40	357.268	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.01	-11.81	0	4	0	39	356.26	6	↓ MOL2 SDF SMILES Flexibase

48948928

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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)	3.16	8.32	-46.77	1	4	1	40	357.268	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6	-11.68	0	4	0	39	356.26	6	↓ MOL2 SDF SMILES Flexibase

48948934

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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	9.74	-38.98	1	3	1	31	276.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	7.47	-8.54	0	3	0	30	275.392	6	↓ MOL2 SDF SMILES Flexibase

48948936

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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	9.77	-39.59	1	3	1	31	276.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	7.46	-8.39	0	3	0	30	275.392	6	↓ MOL2 SDF SMILES Flexibase

48948954

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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)	3.20	9.7	-38.36	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.42	-7.73	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948956

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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)	3.20	9.69	-39.21	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.37	-7.66	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948962

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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	10.22	-38.88	1	3	1	31	290.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	7.95	-8.37	0	3	0	30	289.419	6	↓ MOL2 SDF SMILES Flexibase

48948964

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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	10.25	-39.52	1	3	1	31	290.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	7.94	-8.2	0	3	0	30	289.419	6	↓ MOL2 SDF SMILES Flexibase

48948966

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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	8.33	-34.43	1	3	1	31	284.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.08	-10.78	0	3	0	30	283.318	5	↓ MOL2 SDF SMILES Flexibase

48948968

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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	8.38	-34.28	1	3	1	31	284.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.03	-10.83	0	3	0	30	283.318	5	↓ MOL2 SDF SMILES Flexibase

48948974

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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)	3.20	9.52	-38.95	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.25	-9.01	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948976

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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)	3.20	9.56	-38.7	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.22	-9.09	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48948978

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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)	2.82	8.98	-38.97	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.71	-8.75	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48948980

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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)	2.82	9	-39.63	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.7	-8.66	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48948994

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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)	2.80	8.53	-40.35	1	4	1	40	292.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.27	-9.06	0	4	0	39	291.391	7	↓ MOL2 SDF SMILES Flexibase

48948996

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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)	2.80	8.57	-41.01	1	4	1	40	292.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.26	-8.94	0	4	0	39	291.391	7	↓ MOL2 SDF SMILES Flexibase

48949022

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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	9.4	-36.39	1	3	1	31	276.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	7.49	-8.32	0	3	0	30	275.392	6	↓ MOL2 SDF SMILES Flexibase

48949024

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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	9.48	-38.2	1	3	1	31	276.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	7.23	-5.78	0	3	0	30	275.392	6	↓ MOL2 SDF SMILES Flexibase

48949026

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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	9.66	-39.75	1	4	1	40	292.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.41	-11.79	0	4	0	39	291.391	7	↓ MOL2 SDF SMILES Flexibase

48949028

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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	9.7	-40.3	1	4	1	40	292.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.4	-11.67	0	4	0	39	291.391	7	↓ MOL2 SDF SMILES Flexibase

48949038

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43426474
43426475

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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	9.13	-39.35	1	3	1	31	298.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.35	-11.16	0	3	0	30	297.345	5	↓ MOL2 SDF SMILES Flexibase

48949040

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43426474
43426475

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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	9.14	-41.94	1	3	1	31	298.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.92	-10.54	0	3	0	30	297.345	5	↓ MOL2 SDF SMILES Flexibase

48949050

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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)	2.80	9.41	-39.86	1	4	1	40	292.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	7.16	-11.71	0	4	0	39	291.391	6	↓ MOL2 SDF SMILES Flexibase

48949053

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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)	2.80	9.45	-40.49	1	4	1	40	292.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	7.15	-11.57	0	4	0	39	291.391	6	↓ MOL2 SDF SMILES Flexibase

48949063

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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)	2.77	9.01	-38.48	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.72	-7.86	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48949065

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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)	2.77	9	-39.19	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	6.69	-7.7	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48949075

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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	8.96	-39.82	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.64	-8.86	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48949077

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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	9	-38.86	1	3	1	31	262.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.66	-8.94	0	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

48949099

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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)	3.15	9.67	-35.29	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	7.45	-7.85	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48949101

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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)	3.15	9.66	-33.04	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.89	-8.36	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

48949103

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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)	3.53	10.21	-35.23	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.99	-8.09	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

48949105

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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)	3.53	10.2	-32.96	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.43	-8.58	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

48949107

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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)	3.67	10.52	-39	1	3	1	31	290.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	8.25	-8.44	0	3	0	30	289.419	7	↓ MOL2 SDF SMILES Flexibase

48949109

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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)	3.67	10.54	-39.63	1	3	1	31	290.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	8.24	-8.28	0	3	0	30	289.419	7	↓ MOL2 SDF SMILES Flexibase

48949111

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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)	3.57	10.25	-38.24	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.98	-7.77	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

48949113

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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)	3.57	10.2	-38.39	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.96	-7.76	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

48949115

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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)	3.57	10.3	-37.43	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.05	-7.92	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

48949117

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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)	3.57	10.29	-37.03	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.03	-7.86	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541543
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 = 541543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541543&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": "541543"        

    });
</script>

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