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ZINC Item

Suppliers, Protomers, & Similar Substances

5781647

Analogs

3797478

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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)	-0.41	-3.73	-33.94	4	6	1	91	260.31	4	↓ MOL2 SDF SMILES Flexibase

5781663

Analogs

3797478

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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)	-0.41	-4.2	-33.7	4	6	1	91	260.31	4	↓ MOL2 SDF SMILES Flexibase

61701001

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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)	3.84	9.24	-43.79	2	5	1	62	276.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.98	-6.67	1	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

61701002

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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)	3.84	9.03	-44.6	2	5	1	62	276.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.88	-6.1	1	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

61701722

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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)	3.37	6.55	-34.06	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.29	-2.56	3	3	0	41	245.37	2	↓ MOL2 SDF SMILES Flexibase

61701723

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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)	3.37	6.34	-34.22	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.19	-2.75	3	3	0	41	245.37	2	↓ MOL2 SDF SMILES Flexibase

44825988

Analogs

46995409
37023712
37023714

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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)	3.52	8.53	-39.77	2	4	1	57	292.447	6	↓ MOL2 SDF SMILES Flexibase

44825989

Analogs

46995409
37023712
37023714

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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)	3.52	8.24	-37.94	2	4	1	57	292.447	6	↓ MOL2 SDF SMILES Flexibase

44825990

Analogs

46995407
46995409

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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)	1.50	6.19	-39.04	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase

44825991

Analogs

46995407
46995409

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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)	1.50	6.19	-40.66	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase

44825992

Analogs

46995407
46995409

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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)	1.50	5.9	-39.7	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase

44825993

Analogs

46995407
46995409

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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)	1.50	5.9	-39.1	2	4	1	57	236.339	3	↓ MOL2 SDF SMILES Flexibase

44825994

Analogs

46995409
37023712
37023714

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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)	2.06	6.97	-39.22	2	4	1	57	250.366	4	↓ MOL2 SDF SMILES Flexibase

44825995

Analogs

46995409
37023712
37023714

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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)	2.06	6.97	-40.81	2	4	1	57	250.366	4	↓ MOL2 SDF SMILES Flexibase

44825996

Analogs

46995409
37023712
37023714

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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)	2.06	6.67	-39.88	2	4	1	57	250.366	4	↓ MOL2 SDF SMILES Flexibase

44825997

Analogs

46995409
37023712
37023714

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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)	2.06	6.67	-39.27	2	4	1	57	250.366	4	↓ MOL2 SDF SMILES Flexibase

44825998

Analogs

46995407
46995409
46995558
46995560
46995563

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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)	2.50	6.74	-38.5	2	4	1	57	250.366	3	↓ MOL2 SDF SMILES Flexibase

44825999

Analogs

46995407
46995409
46995558
46995560
46995563

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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)	2.50	6.74	-40.09	2	4	1	57	250.366	3	↓ MOL2 SDF SMILES Flexibase

44826000

Analogs

46995407
46995409
46995558
46995560
46995563

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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)	2.50	6.45	-39.1	2	4	1	57	250.366	3	↓ MOL2 SDF SMILES Flexibase

44826001

Analogs

46995407
46995409
46995558
46995560
46995563

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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)	2.50	6.45	-38.5	2	4	1	57	250.366	3	↓ MOL2 SDF SMILES Flexibase

44826002

Analogs

46995116

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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)	0.99	5.54	-49.83	2	4	1	57	222.312	2	↓ MOL2 SDF SMILES Flexibase

44826003

Analogs

46995116

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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)	0.99	5.54	-49.88	2	4	1	57	222.312	2	↓ MOL2 SDF SMILES Flexibase

44826004

Analogs

46995116

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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)	0.99	5.25	-48.03	2	4	1	57	222.312	2	↓ MOL2 SDF SMILES Flexibase

44826005

Analogs

46995116

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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)	0.99	5.25	-48	2	4	1	57	222.312	2	↓ MOL2 SDF SMILES Flexibase

52044734

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	7.87	-89.23	5	4	2	54	240.395	5	↓ MOL2 SDF SMILES Flexibase

52044736

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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	7.64	-88.81	5	4	2	54	240.395	5	↓ MOL2 SDF SMILES Flexibase

52812752

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	8.84	-43.23	2	6	1	75	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.58	-5.34	1	6	0	74	276.34	3	↓ MOL2 SDF SMILES Flexibase

52812753

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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	8.61	-42.14	2	6	1	75	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.48	-6.29	1	6	0	74	276.34	3	↓ MOL2 SDF SMILES Flexibase

52813212

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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)	1.97	6.03	-33.58	4	4	1	55	247.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.77	-3.96	3	4	0	54	246.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.36	-83.24	5	4	2	57	248.374	2	↓ MOL2 SDF SMILES Flexibase

52813213

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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)	1.97	5.78	-32.84	4	4	1	55	247.366	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.65	-4.7	3	4	0	54	246.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.13	-83.29	5	4	2	57	248.374	2	↓ MOL2 SDF SMILES Flexibase

52814687

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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)	2.48	7.24	-41.93	2	4	1	42	267.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.99	-6.06	1	4	0	41	266.776	2	↓ MOL2 SDF SMILES Flexibase

52814688

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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)	2.48	7.03	-43	2	4	1	42	267.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	4.89	-5.12	1	4	0	41	266.776	2	↓ MOL2 SDF SMILES Flexibase

52831238

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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)	1.24	6.13	-88.16	3	4	2	43	220.32	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.7	-7.46	1	4	0	41	218.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	6.13	-84.38	3	4	2	43	220.32	2	↓ MOL2 SDF SMILES Flexibase

52831240

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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)	1.24	5.92	-87.93	3	4	2	43	220.32	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.59	-6.59	1	4	0	41	218.304	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	5.92	-85.12	3	4	2	43	220.32	2	↓ MOL2 SDF SMILES Flexibase

52832821

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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)	0.91	7.22	-38.31	2	3	1	40	166.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.98	-4.03	1	3	0	39	165.24	1	↓ MOL2 SDF SMILES Flexibase

52832822

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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)	0.91	7.06	-39.31	2	3	1	40	166.248	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.81	-4	1	3	0	39	165.24	1	↓ MOL2 SDF SMILES Flexibase

52836883

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7.22	-39.63	2	4	1	42	267.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.96	-4.1	1	4	0	41	266.776	2	↓ MOL2 SDF SMILES Flexibase

52836886

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	7	-39.93	2	4	1	42	267.784	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.86	-3.8	1	4	0	41	266.776	2	↓ MOL2 SDF SMILES Flexibase

52841074

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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)	2.88	6.76	-47.66	4	6	1	88	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.5	-7.21	3	6	0	87	276.34	3	↓ MOL2 SDF SMILES Flexibase

52841076

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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)	2.88	6.55	-47.48	4	6	1	88	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.4	-7.26	3	6	0	87	276.34	3	↓ MOL2 SDF SMILES Flexibase

52855131

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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)	1.59	7.43	-43.93	3	4	1	48	257.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.31	-7.56	2	4	0	47	256.353	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.92	-94.13	4	4	2	50	258.369	1	↓ MOL2 SDF SMILES Flexibase

52855133

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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)	1.59	7.56	-44.95	3	4	1	48	257.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.43	-7.3	2	4	0	47	256.353	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.05	-93.41	4	4	2	50	258.369	1	↓ MOL2 SDF SMILES Flexibase

52855134

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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)	1.68	7.6	-44.41	3	4	1	48	271.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.8	-8.72	2	4	0	47	270.38	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.04	-88.81	4	4	2	50	272.396	1	↓ MOL2 SDF SMILES Flexibase

52855136

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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)	1.68	7.47	-46.25	3	4	1	48	271.388	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.33	-8.08	2	4	0	47	270.38	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	7.91	-86.37	4	4	2	50	272.396	1	↓ MOL2 SDF SMILES Flexibase

52855139

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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)	2.25	8.22	-43.43	3	4	1	48	285.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.35	-9.09	2	4	0	47	284.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.7	-83.38	4	4	2	50	286.423	2	↓ MOL2 SDF SMILES Flexibase

52855141

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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)	2.25	8.07	-46.34	3	4	1	48	285.415	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.91	-7.77	2	4	0	47	284.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.5	-85.35	4	4	2	50	286.423	2	↓ MOL2 SDF SMILES Flexibase

52858012

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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)	3.87	8.8	-39.5	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.55	-5.33	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

52858014

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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)	3.87	8.6	-41.05	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.45	-4.2	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

52858808

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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)	3.91	7.67	-43.9	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.41	-10.96	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

52858809

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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)	3.91	7.44	-46.76	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.3	-9.93	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3008
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 = 3008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3008&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": "3008"        

    });
</script>

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