ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728915

Analogs

15243324
34955657

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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)	2.79	-3.9	-17.13	1	5	0	66	350.827	3	↓ MOL2 SDF SMILES Flexibase

6728923

Analogs

35480103
55663998
4969043

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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)	2.18	-3.38	-17.77	1	7	0	84	376.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	-2.82	-55.13	0	7	-1	87	375.426	5	↓ MOL2 SDF SMILES Flexibase

6728925

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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)	2.18	4.04	-19.32	1	7	0	85	376.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	4.1	-59.85	0	7	-1	87	375.426	5	↓ MOL2 SDF SMILES Flexibase

6728931

Analogs

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Popular Name: ethyl ethyl

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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	-2.35	-19.27	1	7	0	92	388.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	-1.78	-54.02	0	7	-1	94	387.437	6	↓ MOL2 SDF SMILES Flexibase

6728985

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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)	2.52	-3.38	-17.54	1	6	0	75	360.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	-2.81	-56.52	0	6	-1	77	359.427	5	↓ MOL2 SDF SMILES Flexibase

6728992

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)	3.32	-3.82	-14.84	1	5	0	66	409.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	-3.28	-46.18	0	5	-1	68	408.297	3	↓ MOL2 SDF SMILES Flexibase

6729014

Analogs

34855152
34855153

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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)	4.77	-1.26	-15.81	0	5	0	57	400.544	6	↓ MOL2 SDF SMILES Flexibase

6729021

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)	2.34	5.55	-17.21	1	6	0	76	360.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.68	-55.56	0	6	-1	78	359.427	5	↓ MOL2 SDF SMILES Flexibase

6729022

Analogs

4969037
4969236

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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)	2.36	-3.63	-16.32	1	6	0	75	360.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	-3.05	-51.89	0	6	-1	77	359.427	5	↓ MOL2 SDF SMILES Flexibase

6729037

Analogs

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Popular Name: ethyl ethyl

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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)	2.83	-2.24	-19.18	1	7	0	92	402.472	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	-1.66	-53.99	0	7	-1	94	401.464	7	↓ MOL2 SDF SMILES Flexibase

6729040

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)	2.93	8.34	-16.59	0	5	0	58	358.463	5	↓ MOL2 SDF SMILES Flexibase

6729044

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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)	3.17	-2.72	-15.84	1	5	0	66	358.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	-2.24	-50.74	0	5	-1	68	357.455	5	↓ MOL2 SDF SMILES Flexibase

6729071

Analogs

34858353

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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	-3.23	-18.4	1	7	0	84	390.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	-2.67	-57.99	0	7	-1	87	389.453	6	↓ MOL2 SDF SMILES Flexibase

6729081

Analogs

4884497

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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)	3.51	-2.13	-15.4	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	-1.57	-50.58	0	5	-1	68	371.482	4	↓ MOL2 SDF SMILES Flexibase

6729093

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)	2.97	-3.72	-16.41	1	6	0	75	394.88	5	↓ MOL2 SDF SMILES Flexibase

6729096

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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)	2.74	6.33	-17.39	1	6	0	76	374.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	6.39	-59.6	0	6	-1	78	373.454	5	↓ MOL2 SDF SMILES Flexibase

6729112

Analogs

35480103
55663998

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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)	2.31	-3.28	-16.47	1	6	0	75	360.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	-2.72	-54.74	0	6	-1	77	359.427	5	↓ MOL2 SDF SMILES Flexibase

6729690

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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)	2.52	-3.4	-16.07	1	6	0	75	360.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	-2.82	-51.73	0	6	-1	77	359.427	4	↓ MOL2 SDF SMILES Flexibase

6729692

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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)	2.52	-3.39	-16.42	1	6	0	75	360.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	-2.81	-51.82	0	6	-1	77	359.427	4	↓ MOL2 SDF SMILES Flexibase

6729719

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)	2.51	4.49	-15.37	1	7	0	85	390.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.64	-59.25	0	7	-1	87	389.453	5	↓ MOL2 SDF SMILES Flexibase

6729721

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)	2.51	4.49	-15.4	1	7	0	85	390.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.61	-59.21	0	7	-1	87	389.453	5	↓ MOL2 SDF SMILES Flexibase

6729724

Analogs

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Popular Name: ethyl ethyl

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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)	2.99	-2.01	-18.79	1	7	0	92	402.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	-1.43	-53.63	0	7	-1	94	401.464	6	↓ MOL2 SDF SMILES Flexibase

6729727

Analogs

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Popular Name: ethyl ethyl

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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)	2.99	-2.34	-20.84	1	7	0	92	402.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	-1.76	-57.32	0	7	-1	94	401.464	6	↓ MOL2 SDF SMILES Flexibase

6729730

Analogs

34855152
34855153

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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)	3.09	-1.68	-15.72	0	5	0	57	358.463	4	↓ MOL2 SDF SMILES Flexibase

6729732

Analogs

34855152
34855153

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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)	3.09	-1.77	-15.73	0	5	0	57	358.463	4	↓ MOL2 SDF SMILES Flexibase

6729735

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)	3.38	-2.93	-15.41	1	5	0	66	358.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	-2.36	-53.14	0	5	-1	68	357.455	4	↓ MOL2 SDF SMILES Flexibase

6729738

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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)	3.38	-2.99	-12.88	1	5	0	66	358.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	-2.42	-44.02	0	5	-1	68	357.455	4	↓ MOL2 SDF SMILES Flexibase

6729762

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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)	2.90	-3.39	-16.12	1	6	0	75	374.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	-2.81	-51.72	0	6	-1	77	373.454	5	↓ MOL2 SDF SMILES Flexibase

6729765

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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)	2.90	-3.38	-15.89	1	6	0	75	374.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	-2.8	-51.64	0	6	-1	77	373.454	5	↓ MOL2 SDF SMILES Flexibase

6729793

Analogs

34855152
34855153

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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)	3.51	-1.51	-13.68	0	5	0	57	372.49	4	↓ MOL2 SDF SMILES Flexibase

6729796

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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)	3.51	-1.52	-16.08	0	5	0	57	372.49	4	↓ MOL2 SDF SMILES Flexibase

6729803

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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)	3.29	7.26	-15.79	1	5	0	66	358.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.25	-56.62	0	5	-1	69	357.455	3	↓ MOL2 SDF SMILES Flexibase

6729806

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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)	3.29	7.24	-15.83	1	5	0	66	358.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.26	-56.66	0	5	-1	69	357.455	3	↓ MOL2 SDF SMILES Flexibase

6729825

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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)	3.29	-2.83	-13.06	1	5	0	66	358.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	-2.25	-45.53	0	5	-1	68	357.455	3	↓ MOL2 SDF SMILES Flexibase

6729827

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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)	3.29	-2.49	-16	1	5	0	66	358.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	-1.91	-52.94	0	5	-1	68	357.455	3	↓ MOL2 SDF SMILES Flexibase

6729852

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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	-2.37	-15.06	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	-1.79	-52.01	0	5	-1	68	371.482	4	↓ MOL2 SDF SMILES Flexibase

6729855

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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)	3.98	-2.61	-15.23	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	-2.04	-53.07	0	5	-1	68	371.482	4	↓ MOL2 SDF SMILES Flexibase

6729892

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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)	3.01	6.69	-14.66	1	5	0	66	362.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.74	-54.52	0	5	-1	69	361.418	3	↓ MOL2 SDF SMILES Flexibase

6729895

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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)	3.01	6.69	-14.65	1	5	0	66	362.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.72	-54.47	0	5	-1	69	361.418	3	↓ MOL2 SDF SMILES Flexibase

6729898

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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)	3.13	-3.24	-16.17	1	6	0	75	394.88	4	↓ MOL2 SDF SMILES Flexibase

6729900

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25253098

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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)	3.13	-3.2	-16.63	1	6	0	75	394.88	4	↓ MOL2 SDF SMILES Flexibase

6729919

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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)	2.90	-2.67	-16.21	1	6	0	75	374.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	-2.11	-55.32	0	6	-1	77	373.454	4	↓ MOL2 SDF SMILES Flexibase

6729921

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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)	2.90	-2.73	-16.19	1	6	0	75	374.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	-2.17	-55.23	0	6	-1	77	373.454	4	↓ MOL2 SDF SMILES Flexibase

6729924

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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)	3.26	-2.96	-18.06	1	7	0	84	418.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	-2.4	-58.32	0	7	-1	87	417.507	7	↓ MOL2 SDF SMILES Flexibase

6729927

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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)	3.26	-3.06	-17.73	1	7	0	84	418.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	-2.5	-58.42	0	7	-1	87	417.507	7	↓ MOL2 SDF SMILES Flexibase

6729935

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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)	3.70	-2.25	-12.74	1	6	0	69	415.559	6	↓ MOL2 SDF SMILES Flexibase

6729938

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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)	3.70	-2.25	-15.63	1	6	0	69	415.559	6	↓ MOL2 SDF SMILES Flexibase

6729942

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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)	3.13	-1.54	-16.35	0	5	0	57	358.463	3	↓ MOL2 SDF SMILES Flexibase

6729945

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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)	3.13	-1.7	-16.21	0	5	0	57	358.463	3	↓ MOL2 SDF SMILES Flexibase

6729993

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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)	2.47	5.3	-13.48	1	6	0	76	360.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.37	-46.12	0	6	-1	78	359.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3920
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 = 3920 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3920&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": "3920"        

    });
</script>

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