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ZINC Item

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35017653

Analogs

35017656

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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)	-0.52	5.76	-77.25	2	11	0	136	502.547	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	3.55	-55.4	1	11	-1	134	501.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	4.81	-69.78	3	11	1	133	503.555	6	↓ MOL2 SDF SMILES Flexibase

35017656

Analogs

35017653

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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)	-0.52	5.7	-79.23	2	11	0	136	502.547	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.52	3.49	-56.58	1	11	-1	134	501.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.52	4.77	-69.96	3	11	1	133	503.555	6	↓ MOL2 SDF SMILES Flexibase

35017658

Analogs

35017660

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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)	-1.91	2.03	-19.88	2	12	0	149	502.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.91	2.62	-55.91	1	12	-1	151	501.495	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.91	3.74	-46.74	3	12	1	150	503.511	5	↓ MOL2 SDF SMILES Flexibase

35017660

Analogs

35017658

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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)	-1.91	1.79	-21.18	2	12	0	149	502.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.91	3.21	-55.54	1	12	-1	151	501.495	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.91	3.53	-47.29	3	12	1	150	503.511	5	↓ MOL2 SDF SMILES Flexibase

35017662

Analogs

35017664

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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)	-0.43	5.37	-78.43	2	11	0	136	500.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	4.81	-60.91	1	11	-1	134	499.523	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	4.76	-62.01	3	11	0	133	501.539	5	↓ MOL2 SDF SMILES Flexibase

35017664

Analogs

35017662

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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)	-0.43	5.43	-71.33	2	11	0	136	500.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	3.19	-52.13	1	11	-1	134	499.523	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	8.38	-62.23	3	11	1	137	501.539	5	↓ MOL2 SDF SMILES Flexibase

35017666

Analogs

35017668
38453438

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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)	2.15	8.39	-84.74	2	9	0	115	499.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.29	-63.24	1	9	-1	114	498.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.91	-60.3	3	9	1	112	500.595	6	↓ MOL2 SDF SMILES Flexibase

35017668

Analogs

38453438
35017666

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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)	2.15	8.39	-77.36	2	9	0	115	499.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.18	-58.2	1	9	-1	114	498.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	7.78	-58.45	3	9	1	112	500.595	6	↓ MOL2 SDF SMILES Flexibase

35017670

Analogs

35017672

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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)	1.26	8.23	-85.44	2	9	0	115	493.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	6.05	-63.09	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.67	-64.01	3	9	1	112	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017672

Analogs

35017670

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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)	1.26	7.92	-69.31	2	9	0	115	493.539	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	7.51	-53.6	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.67	-53.94	3	9	1	112	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017675

Analogs

35017677

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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)	1.26	6.52	-12.88	2	9	0	111	493.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.14	-50.41	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	8.28	-43.6	3	9	1	113	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017677

Analogs

35017675

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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)	1.26	6.58	-12.6	2	9	0	111	493.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	7.18	-50.27	1	9	-1	114	492.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	8.34	-43.74	3	9	1	113	494.547	6	↓ MOL2 SDF SMILES Flexibase

35017679

Analogs

35017681

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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)	-1.43	1.25	-86.06	2	12	0	154	485.476	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	0.75	-64.71	1	12	-1	153	484.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.43	4.22	-74.47	3	12	1	156	486.484	5	↓ MOL2 SDF SMILES Flexibase

35017681

Analogs

35017679

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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)	-1.43	1.26	-85.34	2	12	0	154	485.476	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.43	0.83	-65.4	1	12	-1	153	484.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.43	0.62	-62.05	3	12	1	151	486.484	5	↓ MOL2 SDF SMILES Flexibase

35017683

Analogs

35017685

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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)	-0.12	2.3	-84.38	2	11	0	136	482.538	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.08	-57.84	1	11	-1	134	481.53	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	-0.49	-16.27	2	11	0	132	482.538	6	↓ MOL2 SDF SMILES Flexibase

35017685

Analogs

35017683

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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)	-0.12	2.42	-68.26	2	11	0	136	482.538	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	-0.38	-13.23	2	11	0	132	482.538	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.18	-48.8	1	11	-1	134	481.53	6	↓ MOL2 SDF SMILES Flexibase

35017691

Analogs

35017693

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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)	1.90	8.39	-69.6	2	8	0	98	465.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.78	-49.58	3	8	1	95	466.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.52	-10.88	2	8	0	94	465.529	6	↓ MOL2 SDF SMILES Flexibase

35017693

Analogs

35017691

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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)	1.90	8.63	-72.03	2	8	0	98	465.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	8.03	-52.51	3	8	1	95	466.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.4	-11.2	2	8	0	94	465.529	6	↓ MOL2 SDF SMILES Flexibase

35017695

Analogs

35017697

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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)	-1.51	2.01	-77.61	3	11	0	144	460.466	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.51	-0.5	-54.52	2	11	-1	143	459.458	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.51	1.4	-59.65	4	11	1	142	461.474	5	↓ MOL2 SDF SMILES Flexibase

35017697

Analogs

35017695

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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)	-1.51	2.01	-78.47	3	11	0	144	460.466	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.51	-0.5	-53.46	2	11	-1	143	459.458	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.51	4.98	-65.55	4	11	1	146	461.474	5	↓ MOL2 SDF SMILES Flexibase

35017699

Analogs

35017701

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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)	-0.12	1.94	-89.96	2	10	0	132	453.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	-0.3	-61.94	1	10	-1	131	452.488	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	-0.93	-18.86	2	10	0	128	453.496	5	↓ MOL2 SDF SMILES Flexibase

35017701

Analogs

35017699

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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)	-0.12	2.11	-95.17	2	10	0	132	453.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.26	-17.12	2	10	0	128	453.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.87	-54.78	1	10	-1	131	452.488	5	↓ MOL2 SDF SMILES Flexibase

35017703

Analogs

35017705

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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)	0.35	4.24	-80.12	2	10	0	125	433.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	2.01	-58.86	1	10	-1	123	432.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	3.62	-59.58	3	10	1	122	434.448	5	↓ MOL2 SDF SMILES Flexibase

35017705

Analogs

35017703

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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)	0.35	4.24	-80.98	2	10	0	125	433.44	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	2	-59.24	1	10	-1	123	432.432	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	3.62	-60.02	3	10	1	122	434.448	5	↓ MOL2 SDF SMILES Flexibase

35017707

Analogs

38453438

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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)	-1.08	1.42	-19.27	2	10	0	128	431.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	2.41	-51.14	1	10	-1	131	430.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.08	3.18	-41.48	3	10	1	130	432.432	4	↓ MOL2 SDF SMILES Flexibase

35017709

Analogs

38453438

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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)	2.09	7.59	-71.15	2	7	0	95	422.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.55	-11.38	2	7	0	91	422.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.67	-56.1	3	7	1	92	423.468	5	↓ MOL2 SDF SMILES Flexibase

35017711

Analogs

35017714
38453438

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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)	1.38	4.92	-49.9	4	8	1	104	418.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.42	-50.28	2	8	-1	106	416.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.55	-67.97	3	8	0	107	417.485	6	↓ MOL2 SDF SMILES Flexibase

35017714

Analogs

38453438
35017711

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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)	1.38	4.99	-53.3	4	8	1	104	418.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.71	-55.16	2	8	-1	106	416.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.11	-10.81	3	8	0	103	417.485	6	↓ MOL2 SDF SMILES Flexibase

35017716

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35017718

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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)	-0.14	4.45	-91.63	2	9	0	115	417.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	4.16	-52.17	1	9	-1	114	416.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.81	-64.88	3	9	1	112	418.449	4	↓ MOL2 SDF SMILES Flexibase

35017718

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35017716

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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)	-0.14	4.49	-91.53	2	9	0	115	417.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	3.96	-53.06	1	9	-1	114	416.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.87	-63.41	3	9	1	112	418.449	4	↓ MOL2 SDF SMILES Flexibase

35017720

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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)	0.07	-0.15	-25.47	2	9	0	125	410.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.79	-71.35	1	9	-1	128	409.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.07	1.57	-51.43	3	9	1	127	411.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15071
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 = 15071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15071&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": "15071"        

    });
</script>

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