ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19431602

Analogs

34958703
36754037
36754039
36783193
36783194

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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)	0.48	1.87	-43.5	3	2	1	31	155.265	2	↓ MOL2 SDF SMILES Flexibase

53651082

Analogs

52294259
52294262
52294264
52294267
43894792

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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	7.84	-108.1	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	6	-34.13	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.62	-28.85	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase

53651084

Analogs

52294259
52294262
52294264
52294267
43894792

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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	7.88	-108.22	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.97	-34.04	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.59	-27.11	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase

53651487

Analogs

52294259
52294262
52294264
52294267
43968008

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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)	2.42	8.61	-110.39	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.76	-34.81	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.38	-29.12	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase

53651489

Analogs

52294259
52294262
52294264
52294267
43968015

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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)	2.42	8.64	-110.52	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.73	-34.85	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.35	-27.37	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase

53651900

Analogs

52294259
52294262
52294264
52294267
43968015

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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)	2.57	8.4	-106.7	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.32	-28.98	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.53	-32.48	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53651902

Analogs

43968015
43968017
43968018
43968019
43972193

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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)	2.57	8.4	-107.38	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.29	-27.38	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.42	-32.58	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53652934

Analogs

43894785
43894787
43894789
43894790
43894792

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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)	3.08	8.77	-105.09	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.69	-29.16	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.84	-30.88	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53652938

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)	3.08	8.82	-106.17	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.67	-27.55	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.89	-30.95	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53653316

Analogs

43894666
43894668
43894903
43894905
43894906

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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)	2.66	9.29	-111.56	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	8.07	-29.27	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.46	-34.71	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53653319

Analogs

43894666
43894668
43894785
43894787
43894789

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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)	2.66	9.32	-111.07	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	8.05	-27.72	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.44	-34.55	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53653851

Analogs

43977391
43977396
43977598
43977605
43977610

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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)	1.53	5.77	-28.25	2	3	1	26	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	6.99	-106.96	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53653854

Analogs

43977391
43977396
43977598
43977605
43977610

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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)	1.53	5.75	-27.9	2	3	1	26	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	7.02	-109.59	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53654454

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)	1.80	7.63	-96.86	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.39	-36.87	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53654458

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)	1.80	7.6	-96.67	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.37	-36.89	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53655113

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)	2.30	8.36	-98.44	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.12	-37.81	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53655117

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)	2.30	8.38	-98.66	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.15	-37.79	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53656068

Analogs

42593607
42593610

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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)	2.44	8.15	-96.52	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.92	-35.61	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53656073

Analogs

42593607
42593610

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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)	2.44	8.13	-96.07	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.9	-35.62	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53657567

Analogs

42593607
42593610

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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	8.57	-95.78	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.33	-34.29	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53657571

Analogs

42593607
42593610

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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	8.54	-95.53	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	6.31	-34.28	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53658198

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)	2.54	9.05	-99.36	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.81	-37.85	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53658204

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)	2.54	9.07	-99.68	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.84	-37.82	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53658842

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)	1.40	6.74	-97.43	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.5	-37.09	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.39	-32.61	2	3	1	26	227.372	7	↓ MOL2 SDF SMILES Flexibase

53658846

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)	1.40	6.76	-97.12	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	4.53	-37.06	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	5.54	-32.47	2	3	1	26	227.372	7	↓ MOL2 SDF SMILES Flexibase

53659247

Analogs

44516390
44517732

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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	7.64	-93.61	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase

53659609

Analogs

44516390
44517732

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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)	2.30	8.39	-95.41	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase

53659970

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)	2.44	8.17	-93.11	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase

53660660

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)	2.96	8.58	-92.73	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase

53660882

Analogs

44516390
44517732

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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)	2.54	9.09	-96.27	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase

53661062

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)	1.40	6.77	-93.3	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	5.42	-32.48	2	3	1	26	227.372	7	↓ MOL2 SDF SMILES Flexibase

62844096

Analogs

8699143

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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)	1.48	7.72	-56.6	1	3	0	45	197.278	3	↓ MOL2 SDF SMILES Flexibase

62846330

Analogs

8699143

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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)	1.81	8.2	-55.83	1	3	0	45	211.305	4	↓ MOL2 SDF SMILES Flexibase

62847006

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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)	2.37	8.94	-55.72	1	3	0	45	225.332	5	↓ MOL2 SDF SMILES Flexibase

62875839

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8699131

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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)	1.48	7.92	-47.2	1	3	0	45	197.278	3	↓ MOL2 SDF SMILES Flexibase

62875840

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8699131

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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)	1.48	7.88	-46.76	1	3	0	45	197.278	3	↓ MOL2 SDF SMILES Flexibase

62877260

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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)	1.81	8.45	-34.09	1	3	0	45	211.305	4	↓ MOL2 SDF SMILES Flexibase

62877261

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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)	1.81	8.49	-35.61	1	3	0	45	211.305	4	↓ MOL2 SDF SMILES Flexibase

62877923

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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)	2.37	9.21	-33.93	1	3	0	45	225.332	5	↓ MOL2 SDF SMILES Flexibase

62877924

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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)	2.37	9.26	-35.46	1	3	0	45	225.332	5	↓ MOL2 SDF SMILES Flexibase

62952340

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42446306
42446308

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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)	2.35	6.48	-108.97	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.35	-28.86	3	2	1	30	225.4	4	↓ MOL2 SDF SMILES Flexibase

62952341

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42446306
42446308

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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)	2.35	6.34	-116.32	4	2	2	32	226.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	5.93	-25.89	3	2	1	30	225.4	4	↓ MOL2 SDF SMILES Flexibase

62952343

Analogs

42446312
42446314

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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	5.92	-121.29	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.56	-28.92	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase

62952344

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42446312
42446314

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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)	1.90	6.11	-121.2	4	2	2	32	212.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.66	-27.13	3	2	1	30	211.373	4	↓ MOL2 SDF SMILES Flexibase

62952511

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42446306
42446308

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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)	2.68	6.69	-117.69	4	2	2	32	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.87	-29.29	3	2	1	30	239.427	5	↓ MOL2 SDF SMILES Flexibase

62952512

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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)	2.68	6.86	-118.79	4	2	2	32	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.4	-26.27	3	2	1	30	239.427	5	↓ MOL2 SDF SMILES Flexibase

62952514

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42446312
42446314

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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)	2.23	6.38	-122.84	4	2	2	32	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	6.01	-29.26	3	2	1	30	225.4	5	↓ MOL2 SDF SMILES Flexibase

62952515

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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)	2.23	6.6	-122.47	4	2	2	32	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	6.15	-27.53	3	2	1	30	225.4	5	↓ MOL2 SDF SMILES Flexibase

69718078

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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	5.56	-110.6	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	3.59	-37.2	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.19	-26.89	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase

69718081

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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	5.07	-108.14	4	2	2	32	184.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	2.73	-40.66	3	2	1	31	183.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	4.77	-29.23	3	2	1	30	183.319	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46118
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 = 46118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46118&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": "46118"        

    });
</script>

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