ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

9422006

Analogs

41650831
41662023
41662029
41662138
41662144

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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)	4.43	0.79	-40.84	2	5	1	59	403.502	4	↓ MOL2 SDF SMILES Flexibase

9422026

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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	1.37	-41.1	2	5	1	59	417.529	3	↓ MOL2 SDF SMILES Flexibase

9422027

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)	4.77	12.51	-40.25	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase

9422028

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)	4.77	12.21	-41.16	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase

9422264

Analogs

41651051
8993553
8993554

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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)	4.81	1.38	-41.71	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase

9422265

Analogs

41650977
41650994
41651051
8993553
8993554

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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)	4.81	1.48	-41.68	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase

9422266

Analogs

41650994
8993553
8993554

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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)	4.81	11.51	-41.3	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase

13681157

Analogs

41650775
41650862
8992657
8992658

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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)	5.15	13.9	-27.98	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.28	-48.98	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase

41510991

Analogs

41512891

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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)	4.43	12.12	-48.21	2	5	1	60	403.502	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	12.69	-34.8	1	5	0	63	402.494	3	↓ MOL2 SDF SMILES Flexibase

41510995

Analogs

41512895

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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)	4.81	13.04	-48.37	2	5	1	60	417.529	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	13.61	-34.7	1	5	0	63	416.521	4	↓ MOL2 SDF SMILES Flexibase

41510999

Analogs

41512899

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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)	4.47	11.08	-51.51	2	6	1	69	433.528	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	11.83	-38	1	6	0	72	432.52	4	↓ MOL2 SDF SMILES Flexibase

41511002

Analogs

41512903

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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)	4.84	12.34	-51.39	2	6	1	69	447.555	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	12.91	-37.73	1	6	0	72	446.547	5	↓ MOL2 SDF SMILES Flexibase

41511536

Analogs

41511540

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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)	4.76	12.27	-45.59	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	13.03	-33.77	1	5	0	63	416.521	3	↓ MOL2 SDF SMILES Flexibase

41511540

Analogs

41511536

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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)	4.76	12.6	-45.49	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	13.17	-32.59	1	5	0	63	416.521	3	↓ MOL2 SDF SMILES Flexibase

41511544

Analogs

41511548

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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)	5.14	13.2	-45.74	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	13.95	-33.74	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase

41511548

Analogs

41511544

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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)	5.14	13.5	-45.54	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	14.06	-32.41	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase

41511552

Analogs

41511556

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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)	4.80	11.56	-48.71	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	12.32	-36.87	1	6	0	72	446.547	4	↓ MOL2 SDF SMILES Flexibase

41511556

Analogs

41511552

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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)	4.80	11.9	-48.46	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	12.47	-35.64	1	6	0	72	446.547	4	↓ MOL2 SDF SMILES Flexibase

41511560

Analogs

41511564

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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)	5.17	12.48	-48.75	2	6	1	69	461.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	13.24	-36.74	1	6	0	72	460.574	5	↓ MOL2 SDF SMILES Flexibase

41511564

Analogs

41511560

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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)	5.17	12.79	-48.5	2	6	1	69	461.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	13.36	-35.39	1	6	0	72	460.574	5	↓ MOL2 SDF SMILES Flexibase

41512326

Analogs

41512330
41583693
41583694
41583695

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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)	4.67	12.54	-40.58	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	13.11	-28.06	1	5	0	63	416.521	3	↓ MOL2 SDF SMILES Flexibase

41512330

Analogs

41583693
41583694
41583695
41512326

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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)	4.67	12.24	-41.26	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.99	-28.9	1	5	0	63	416.521	3	↓ MOL2 SDF SMILES Flexibase

41512334

Analogs

41512338
41583696
41583697
41583698

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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)	5.05	13.47	-39.9	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	14.04	-27.72	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase

41512338

Analogs

41583696
41583697
41583698
41512334

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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)	5.05	13.15	-40.51	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	13.91	-28.63	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase

41512342

Analogs

41512346
41583699
41583700
41583701

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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)	4.71	11.84	-41.25	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	12.41	-29.06	1	6	0	72	446.547	4	↓ MOL2 SDF SMILES Flexibase

41512346

Analogs

41583699
41583700
41583701
41512342

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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)	4.71	11.52	-41.87	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	12.28	-29.85	1	6	0	72	446.547	4	↓ MOL2 SDF SMILES Flexibase

41512350

Analogs

41512354
41583702
41583703
41583704

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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)	5.08	12.75	-40.26	2	6	1	69	461.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	13.32	-28.28	1	6	0	72	460.574	5	↓ MOL2 SDF SMILES Flexibase

41512354

Analogs

41583702
41583703
41583704
41512350

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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)	5.08	12.44	-40.89	2	6	1	69	461.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	13.21	-29.23	1	6	0	72	460.574	5	↓ MOL2 SDF SMILES Flexibase

41512891

Analogs

41510991

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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)	4.67	12.4	-49.54	2	5	1	60	417.529	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	13.16	-35.09	1	5	0	63	416.521	3	↓ MOL2 SDF SMILES Flexibase

41512895

Analogs

41510995

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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)	5.05	13.49	-40.56	2	5	1	60	431.556	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	14.06	-28.56	1	5	0	63	430.548	4	↓ MOL2 SDF SMILES Flexibase

41512899

Analogs

41510999

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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)	4.71	12.03	-52.46	2	6	1	69	447.555	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	12.6	-38.03	1	6	0	72	446.547	4	↓ MOL2 SDF SMILES Flexibase

41512903

Analogs

41511002

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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)	5.08	12.61	-52.72	2	6	1	69	461.582	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	13.38	-38	1	6	0	72	460.574	5	↓ MOL2 SDF SMILES Flexibase

41583693

Analogs

41583694
41583695
41512326
41512330

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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)	5.15	13.14	-40.48	2	5	1	60	431.556	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.7	-28.24	1	5	0	63	430.548	3	↓ MOL2 SDF SMILES Flexibase

41583694

Analogs

41583695
41583693
41512326
41512330

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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)	5.15	13.14	-40.19	2	5	1	60	431.556	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.71	-27.6	1	5	0	63	430.548	3	↓ MOL2 SDF SMILES Flexibase

41583695

Analogs

41583693
41583694
41512326
41512330

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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)	5.15	13.14	-40.08	2	5	1	60	431.556	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.7	-28.08	1	5	0	63	430.548	3	↓ MOL2 SDF SMILES Flexibase

41583696

Analogs

41583697
41583698
41512334
41512338

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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)	5.53	14.06	-39.85	2	5	1	60	445.583	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	14.62	-27.97	1	5	0	63	444.575	4	↓ MOL2 SDF SMILES Flexibase

41583697

Analogs

41583698
41583696
41512334
41512338

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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)	5.53	14.06	-39.61	2	5	1	60	445.583	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	14.63	-27.33	1	5	0	63	444.575	4	↓ MOL2 SDF SMILES Flexibase

41583698

Analogs

41583696
41583697
41512334
41512338

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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)	5.53	14.06	-39.5	2	5	1	60	445.583	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	14.62	-27.9	1	5	0	63	444.575	4	↓ MOL2 SDF SMILES Flexibase

41583699

Analogs

41583700
41583701
41512342
41512346

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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)	5.18	12.43	-41.19	2	6	1	69	461.582	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	12.99	-29.18	1	6	0	72	460.574	4	↓ MOL2 SDF SMILES Flexibase

41583700

Analogs

41583701
41583699
41512342
41512346

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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)	5.18	12.43	-40.94	2	6	1	69	461.582	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	13	-28.52	1	6	0	72	460.574	4	↓ MOL2 SDF SMILES Flexibase

41583701

Analogs

41583699
41583700
41512342
41512346

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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)	5.18	12.43	-40.76	2	6	1	69	461.582	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	12.99	-29.08	1	6	0	72	460.574	4	↓ MOL2 SDF SMILES Flexibase

41583702

Analogs

41583703
41583704
41512350
41512354

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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)	5.56	13.35	-40.15	2	6	1	69	475.609	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	13.91	-28.5	1	6	0	72	474.601	5	↓ MOL2 SDF SMILES Flexibase

41583703

Analogs

41583704
41583702
41512350
41512354

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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)	5.56	13.35	-40.01	2	6	1	69	475.609	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	13.92	-27.88	1	6	0	72	474.601	5	↓ MOL2 SDF SMILES Flexibase

41583704

Analogs

41583702
41583703
41512350
41512354

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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)	5.56	13.35	-39.87	2	6	1	69	475.609	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	13.91	-28.48	1	6	0	72	474.601	5	↓ MOL2 SDF SMILES Flexibase

41586203

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)	4.54	13.5	-50.57	2	7	1	86	475.565	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	11.22	-13.69	1	7	0	85	474.557	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	14.08	-34.55	1	7	0	89	474.557	6	↓ MOL2 SDF SMILES Flexibase

41586204

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)	4.91	14.11	-50.14	2	7	1	86	489.592	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	11.87	-12.6	1	7	0	85	488.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	14.89	-36.72	1	7	0	89	488.584	7	↓ MOL2 SDF SMILES Flexibase

41586205

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.57	12.79	-51.07	2	8	1	95	505.591	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	10.52	-15.09	1	8	0	94	504.583	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	13.37	-35.3	1	8	0	98	504.583	7	↓ MOL2 SDF SMILES Flexibase

41586206

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)	4.95	13.4	-50.49	2	8	1	95	519.618	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.95	11.15	-14.09	1	8	0	94	518.61	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	14.17	-37.16	1	8	0	98	518.61	8	↓ MOL2 SDF SMILES Flexibase

41586257

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)	4.16	12.87	-51.02	2	7	1	86	461.538	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	11.17	-45.92	0	7	-1	88	459.522	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	10.58	-13.82	1	7	0	85	460.53	6	↓ MOL2 SDF SMILES Flexibase

41586258

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.54	13.48	-50.76	2	7	1	86	475.565	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	11.98	-48.27	0	7	-1	88	473.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	11.22	-12.77	1	7	0	85	474.557	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7150
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 = 7150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7150&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": "7150"        

    });
</script>

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