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ZINC Item

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52815999

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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)	2.48	5.55	-7.11	1	3	0	38	191.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.72	-29.05	2	3	1	39	192.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.71	-31.55	2	3	1	39	192.286	3	↓ MOL2 SDF SMILES Flexibase

52830895

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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)	2.94	6.81	-7.01	1	3	0	38	219.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.98	-29.15	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.98	-31.62	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase

52831031

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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)	2.20	7.83	-92.82	3	4	2	43	250.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.1	-6.5	1	4	0	41	248.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.65	-39.08	2	4	1	42	249.382	4	↓ MOL2 SDF SMILES Flexibase

52831033

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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)	2.20	6.88	-92.95	3	4	2	43	250.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.58	-6.63	1	4	0	41	248.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.86	-87.54	3	4	2	43	250.39	4	↓ MOL2 SDF SMILES Flexibase

52831036

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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)	2.20	6.88	-92.89	3	4	2	43	250.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.58	-6.7	1	4	0	41	248.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.7	-40.19	2	4	1	42	249.382	4	↓ MOL2 SDF SMILES Flexibase

52831037

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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)	2.20	7.2	-91.98	3	4	2	43	250.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.5	-6.36	1	4	0	41	248.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.03	-44.09	2	4	1	42	249.382	4	↓ MOL2 SDF SMILES Flexibase

52831260

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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)	2.72	5.78	-6.93	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.96	-29.34	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.96	-31.74	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831262

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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)	2.72	6	-6.93	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6.18	-29.26	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6.18	-31.74	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831263

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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)	2.72	6	-6.94	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6.18	-29.24	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6.18	-31.74	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831265

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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)	2.72	5.78	-6.92	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.96	-29.34	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	5.96	-31.78	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831424

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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)	2.81	5.94	-6.99	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.11	-28.52	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.11	-31.42	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831426

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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)	2.81	5.92	-6.95	1	3	0	38	205.305	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.1	-28.56	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.09	-31.43	2	3	1	39	206.313	3	↓ MOL2 SDF SMILES Flexibase

52831428

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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	6.29	-6.86	1	3	0	38	219.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.46	-31.18	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.47	-28.33	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase

52831430

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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	7.21	-6.99	1	3	0	38	219.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.38	-31.51	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.58	-28.35	2	3	1	39	220.34	4	↓ MOL2 SDF SMILES Flexibase

52340892

Analogs

41045044
41045045
41045046
41045047
42580990

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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	6.54	-7.14	1	3	0	38	219.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.71	-27.35	2	3	1	39	220.34	3	↓ MOL2 SDF SMILES Flexibase

52340894

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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	6.53	-7.19	1	3	0	38	219.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.7	-27.35	2	3	1	39	220.34	3	↓ MOL2 SDF SMILES Flexibase

52341007

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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)	2.91	6.52	-7.86	1	5	0	64	263.341	5	↓ MOL2 SDF SMILES Flexibase

52341009

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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)	2.91	6.72	-7.77	1	5	0	64	263.341	5	↓ MOL2 SDF SMILES Flexibase

52341037

Analogs

42581035
42581038
42581041
42581044

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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)	4.02	6.35	-6.34	1	3	0	38	239.75	3	↓ MOL2 SDF SMILES Flexibase

52341039

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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)	4.02	6.33	-6.32	1	3	0	38	239.75	3	↓ MOL2 SDF SMILES Flexibase

52341143

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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	-7.23	1	3	0	38	233.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	7.17	-26.99	2	3	1	39	234.367	4	↓ MOL2 SDF SMILES Flexibase

52341145

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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	7.82	-7.29	1	3	0	38	233.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	7.99	-27.54	2	3	1	39	234.367	4	↓ MOL2 SDF SMILES Flexibase

52341240

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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)	3.44	6.87	-7.84	1	5	0	64	277.368	6	↓ MOL2 SDF SMILES Flexibase

52341242

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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)	3.44	7.8	-8.08	1	5	0	64	277.368	6	↓ MOL2 SDF SMILES Flexibase

52341264

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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)	4.56	6.8	-6.52	1	3	0	38	253.777	4	↓ MOL2 SDF SMILES Flexibase

52341266

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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)	4.56	7.62	-6.49	1	3	0	38	253.777	4	↓ MOL2 SDF SMILES Flexibase

52343227

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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	7.65	-5.62	1	4	0	62	258.369	3	↓ MOL2 SDF SMILES Flexibase

52343229

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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	7.64	-5.62	1	4	0	62	258.369	3	↓ MOL2 SDF SMILES Flexibase

52343232

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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)	4.04	8.41	-5.23	1	4	0	62	272.396	4	↓ MOL2 SDF SMILES Flexibase

52343233

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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)	4.04	8.51	-5.17	1	4	0	62	272.396	4	↓ MOL2 SDF SMILES Flexibase

52343450

Analogs

40290974
40290975
40290976
40290977

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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)	3.55	6.5	-11.81	3	4	0	64	292.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.59	-33.01	4	4	1	65	293.46	4	↓ MOL2 SDF SMILES Flexibase

52343451

Analogs

40290974
40290975
40290976
40290977

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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)	3.55	6.71	-11.9	3	4	0	64	292.452	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.83	-32.72	4	4	1	65	293.46	4	↓ MOL2 SDF SMILES Flexibase

52343769

Analogs

42582651
42582654
42582657

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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)	2.65	6.46	-50.33	1	5	-1	78	248.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.62	-39.3	2	5	0	79	249.314	4	↓ MOL2 SDF SMILES Flexibase

52343770

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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)	2.65	6.66	-50.47	1	5	-1	78	248.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.82	-39.35	2	5	0	79	249.314	4	↓ MOL2 SDF SMILES Flexibase

52343787

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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)	3.18	6.82	-51.3	1	5	-1	78	262.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.98	-38.9	2	5	0	79	263.341	5	↓ MOL2 SDF SMILES Flexibase

52343789

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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)	3.18	7.74	-51.58	1	5	-1	78	262.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	7.9	-39.19	2	5	0	79	263.341	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23625
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 = 23625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23625&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": "23625"        

    });
</script>

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