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ZINC Item

Suppliers, Protomers, & Similar Substances

52878927

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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)	1.83	7.74	-56.91	1	4	-1	69	246.286	5	↓ MOL2 SDF SMILES Flexibase

52878929

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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)	1.83	7.74	-57.32	1	4	-1	69	246.286	5	↓ MOL2 SDF SMILES Flexibase

52898664

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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)	0.94	4.68	-51.73	4	3	1	57	233.335	6	↓ MOL2 SDF SMILES Flexibase

52925884

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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)	1.01	3.73	-7.55	3	3	0	55	204.273	4	↓ MOL2 SDF SMILES Flexibase

52943223

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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)	1.47	4.39	-54.43	4	6	1	103	264.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.1	-11.25	3	6	0	101	263.297	5	↓ MOL2 SDF SMILES Flexibase

52943224

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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)	1.47	4.73	-56.88	4	6	1	103	264.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.41	-10.9	3	6	0	101	263.297	5	↓ MOL2 SDF SMILES Flexibase

62999562

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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	3.53	-7.43	2	3	0	49	219.284	5	↓ MOL2 SDF SMILES Flexibase

62999563

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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	3.53	-7.44	2	3	0	49	219.284	5	↓ MOL2 SDF SMILES Flexibase

63003762

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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	1.35	-46.83	5	4	1	77	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.06	-6.81	4	4	0	75	248.326	5	↓ MOL2 SDF SMILES Flexibase

63003763

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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	1.69	-48	5	4	1	77	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.37	-6.87	4	4	0	75	248.326	5	↓ MOL2 SDF SMILES Flexibase

63003764

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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	1.7	-47.94	5	4	1	77	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.44	-6.76	4	4	0	75	248.326	5	↓ MOL2 SDF SMILES Flexibase

63003765

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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	1.7	-47.34	5	4	1	77	249.334	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.38	-6.88	4	4	0	75	248.326	5	↓ MOL2 SDF SMILES Flexibase

37716631

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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)	1.85	6.42	-51.98	1	4	-1	69	232.259	5	↓ MOL2 SDF SMILES Flexibase

37718838

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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)	1.93	4.47	-47.18	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.12	-5.92	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

37718839

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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)	1.93	4.8	-47.18	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.56	-6.16	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

37719231

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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)	1.96	4.34	-46.66	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4	-6.02	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

37719232

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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)	1.96	4.68	-47.29	4	3	1	57	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.44	-6.29	3	3	0	55	232.327	4	↓ MOL2 SDF SMILES Flexibase

37814976

Analogs

37014566
37014567

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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)	3.98	8.64	-48.91	3	3	1	48	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.43	-8.18	2	3	0	46	353.304	6	↓ MOL2 SDF SMILES Flexibase

37814977

Analogs

37014566
37014567

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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)	3.98	8.58	-47.13	3	3	1	48	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.34	-8.13	2	3	0	46	353.304	6	↓ MOL2 SDF SMILES Flexibase

37814978

Analogs

37014566
37014567

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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)	3.98	8.99	-47.31	3	3	1	48	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	9.04	-8.47	2	3	0	46	353.304	6	↓ MOL2 SDF SMILES Flexibase

37814979

Analogs

37014566
37014567

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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)	3.98	8.61	-48.18	3	3	1	48	354.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.74	-8.39	2	3	0	46	353.304	6	↓ MOL2 SDF SMILES Flexibase

37815939

Analogs

11959438

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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	5.78	-46.76	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.6	-8.87	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

37815940

Analogs

11959438

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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	6.15	-46.81	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	6.5	-8.36	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

37816046

Analogs

53306763
53306765
53306767
53306770
32841842

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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)	2.88	7.09	-50.12	3	3	1	48	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.34	-7.82	2	3	0	46	278.371	5	↓ MOL2 SDF SMILES Flexibase

37816047

Analogs

53306763
53306765
53306767
53306770
32841842

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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)	2.88	7.25	-49.33	3	3	1	48	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.32	-7.7	2	3	0	46	278.371	5	↓ MOL2 SDF SMILES Flexibase

37816048

Analogs

53306763
53306765
53306767
53306770
32841842

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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)	2.88	7.69	-49.84	3	3	1	48	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.47	-8.75	2	3	0	46	278.371	5	↓ MOL2 SDF SMILES Flexibase

37816049

Analogs

53306763
53306765
53306767
53306770
32841842

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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)	2.88	7.31	-49.72	3	3	1	48	279.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.11	-8.9	2	3	0	46	278.371	5	↓ MOL2 SDF SMILES Flexibase

37816123

Analogs

55384949

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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	6.18	-39.78	3	3	1	48	302.225	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.93	-6.73	2	3	0	46	301.217	4	↓ MOL2 SDF SMILES Flexibase

37816124

Analogs

55384949

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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	6.79	-48.9	3	3	1	48	302.225	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.99	-6.53	2	3	0	46	301.217	4	↓ MOL2 SDF SMILES Flexibase

37816572

Analogs

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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)	1.64	6.48	-41.3	3	5	1	74	291.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	7.37	-10.49	2	5	0	73	290.363	7	↓ MOL2 SDF SMILES Flexibase

37816573

Analogs

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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)	1.64	7.33	-39.98	3	5	1	74	291.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	7.09	-9.24	2	5	0	73	290.363	7	↓ MOL2 SDF SMILES Flexibase

37816629

Analogs

20266661
20266663
20266666

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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)	2.41	6.6	-52.38	3	3	1	48	283.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.53	-10.13	2	3	0	46	282.334	5	↓ MOL2 SDF SMILES Flexibase

37816630

Analogs

20266661
20266663
20266666

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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)	2.41	6.97	-52.04	3	3	1	48	283.342	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.73	-11.31	2	3	0	46	282.334	5	↓ MOL2 SDF SMILES Flexibase

37817094

Analogs

55384949
59781886
35661238
35661240
35661241

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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)	3.73	7.27	-54.53	3	3	1	48	330.279	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.89	-7.7	2	3	0	46	329.271	5	↓ MOL2 SDF SMILES Flexibase

37817095

Analogs

55384949
59781886
35661238
35661240
35661241

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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)	3.73	8.34	-43.62	3	3	1	48	330.279	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.14	-7.27	2	3	0	46	329.271	5	↓ MOL2 SDF SMILES Flexibase

37822292

Analogs

55413967
55413969
55575745
11959429

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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)	2.16	7.06	-45.01	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	7.13	-6.97	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

37822293

Analogs

55413967
55413969
55575745
11959429

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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)	2.16	6.98	-38.64	3	4	1	57	277.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	6.74	-6.5	2	4	0	56	276.38	6	↓ MOL2 SDF SMILES Flexibase

37822346

Analogs

48241225
48280656
48280666
48280668
48280670

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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)	1.32	2.99	-44.57	5	5	1	91	355.256	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.93	-13.11	4	5	0	89	354.248	6	↓ MOL2 SDF SMILES Flexibase

37822347

Analogs

48241225
48280656
48280666
48280668
48280670

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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)	1.32	3.88	-44.7	5	5	1	91	355.256	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.64	-12.71	4	5	0	89	354.248	6	↓ MOL2 SDF SMILES Flexibase

37822890

Analogs

11960250
11960252

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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)	1.12	2.28	-43.52	4	5	1	77	279.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	2.02	-10.3	3	5	0	76	278.352	5	↓ MOL2 SDF SMILES Flexibase

37822891

Analogs

11960250
11960252

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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)	1.12	2.91	-52.42	4	5	1	77	279.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	3.1	-10.24	3	5	0	76	278.352	5	↓ MOL2 SDF SMILES Flexibase

37823099

Analogs

36134875
36134876
36134878

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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)	1.86	6.79	-51.27	3	4	1	72	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	6.5	-14.45	2	4	0	70	271.364	5	↓ MOL2 SDF SMILES Flexibase

37823100

Analogs

36134875
36134876
36134878

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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)	1.86	7.28	-50.66	3	4	1	72	272.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.44	-13.71	2	4	0	70	271.364	5	↓ MOL2 SDF SMILES Flexibase

37823252

Analogs

42652572
42652573
42652574
42652575
19476044

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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)	1.30	2.3	-41.11	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.9	-8.94	3	4	0	67	248.326	4	↓ MOL2 SDF SMILES Flexibase

37823253

Analogs

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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)	1.30	2.93	-49.95	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	2.71	-9.48	3	4	0	67	248.326	4	↓ MOL2 SDF SMILES Flexibase

37823797

Analogs

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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)	1.72	2.51	-38.6	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase

37823798

Analogs

42117101
42117103
48606757
48606758
19437977

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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)	1.72	3.12	-45.99	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase

37824139

Analogs

38032306
38032307
38032308
38032309
20264551

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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)	1.27	2.3	-40.68	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.9	-8.24	3	4	0	67	248.326	4	↓ MOL2 SDF SMILES Flexibase

37824140

Analogs

38032306
38032307
38032308
38032309
20264551

Draw Identity 99% 90% 80% 70%

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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)	1.27	2.93	-48.86	4	4	1	68	249.334	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	2.71	-8.56	3	4	0	67	248.326	4	↓ MOL2 SDF SMILES Flexibase

37824193

Analogs

19437979
19437977
11959429

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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)	1.15	3.03	-47.07	4	5	1	77	293.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	2.78	-9.95	3	5	0	76	292.379	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30139
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 = 30139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30139&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": "30139"        

    });
</script>

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