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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35622685

Analogs

36619566
36619567

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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)	2.69	4.88	-38.31	1	8	-1	115	436.469	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	2.12	-110.48	0	8	-2	118	435.461	3	↓ MOL2 SDF SMILES Flexibase

35622686

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36619566
36619567

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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)	2.69	4.51	-39.36	1	8	-1	115	436.469	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	2.15	-108.88	0	8	-2	118	435.461	3	↓ MOL2 SDF SMILES Flexibase

35622687

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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)	2.11	5.29	-42.8	1	8	-1	119	410.431	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	2.76	-119.11	0	8	-2	122	409.423	2	↓ MOL2 SDF SMILES Flexibase

35622688

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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)	2.11	4.45	-41.29	1	8	-1	119	410.431	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	1.84	-112.37	0	8	-2	122	409.423	2	↓ MOL2 SDF SMILES Flexibase

35622689

Analogs

36619566
36619567

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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	2.8	-39.71	2	7	-1	107	394.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	0.32	-114.84	1	7	-2	110	393.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	4.21	-7.63	3	7	0	100	395.44	2	↓ MOL2 SDF SMILES Flexibase

35622690

Analogs

36619566
36619567

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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	3.18	-37.19	2	7	-1	107	394.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	0.43	-112.82	1	7	-2	110	393.424	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	4.21	-7.69	3	7	0	100	395.44	2	↓ MOL2 SDF SMILES Flexibase

35622691

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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	2.92	-40.11	2	7	-1	111	368.394	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.96	0.13	-116.07	1	7	-2	114	367.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	0.25	-114.13	1	7	-2	114	367.386	2	↓ MOL2 SDF SMILES Flexibase

35622692

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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	2.92	-39.28	2	7	-1	111	368.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	0.25	-114.16	1	7	-2	114	367.386	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	4.12	-7.31	3	7	0	104	369.402	1	↓ MOL2 SDF SMILES Flexibase

53298739

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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	9.08	-30.53	6	6	1	103	391.886	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.56	-9.83	5	6	0	102	390.878	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	9.38	-88.63	7	6	2	105	392.894	1	↓ MOL2 SDF SMILES Flexibase

53298741

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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	9.3	-30.74	6	6	1	103	391.886	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.78	-9.8	5	6	0	102	390.878	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	9.58	-88.36	7	6	2	105	392.894	1	↓ MOL2 SDF SMILES Flexibase

53298745

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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	9.3	-30.76	6	6	1	103	391.886	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.78	-9.8	5	6	0	102	390.878	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	9.58	-88.38	7	6	2	105	392.894	1	↓ MOL2 SDF SMILES Flexibase

53298747

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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	9.08	-30.47	6	6	1	103	391.886	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.56	-9.86	5	6	0	102	390.878	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.16	9.37	-88.7	7	6	2	105	392.894	1	↓ MOL2 SDF SMILES Flexibase

53313385

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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)	6.87	12.01	-7.44	1	2	0	24	381.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.87	12.37	-32.49	2	2	1	26	382.314	2	↓ MOL2 SDF SMILES Flexibase

53313387

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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)	6.87	11.99	-7.4	1	2	0	24	381.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.87	12.37	-32.53	2	2	1	26	382.314	2	↓ MOL2 SDF SMILES Flexibase

17993571

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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)	4.56	8.43	-7.13	1	3	0	41	354.4	1	↓ MOL2 SDF SMILES Flexibase

13282178

Analogs

5092335

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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)	2.84	9.67	-18.06	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.95	-45.54	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282179

Analogs

5092335

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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)	2.84	8.85	-10.53	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.16	-37.27	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282180

Analogs

5092335

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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)	2.84	8.86	-10.52	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.16	-36.97	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

13282181

Analogs

5092335

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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)	2.84	9.68	-17.51	0	5	0	63	375.472	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.96	-44.86	1	5	1	64	376.48	2	↓ MOL2 SDF SMILES Flexibase

1384340

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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)	2.27	6.05	-12.08	1	4	0	72	288.713	1	↓ MOL2 SDF SMILES Flexibase

1384341

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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)	2.27	5.96	-13.33	1	4	0	72	288.713	1	↓ MOL2 SDF SMILES Flexibase

1384342

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	6.12	-17.14	1	4	0	72	270.723	1	↓ MOL2 SDF SMILES Flexibase

1384343

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	6.11	-17.14	1	4	0	72	270.723	1	↓ MOL2 SDF SMILES Flexibase

1384369

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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)	1.66	3.5	-11.7	1	4	0	72	188.234	0	↓ MOL2 SDF SMILES Flexibase

1384398

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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)	2.28	5.61	-11.87	0	4	0	63	216.288	1	↓ MOL2 SDF SMILES Flexibase

1783008

Analogs

9007695

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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)	6.49	-0.7	-19.37	0	5	0	58	480.608	5	↓ MOL2 SDF SMILES Flexibase

1783414

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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)	6.08	11.02	-9.48	0	4	0	50	483.317	2	↓ MOL2 SDF SMILES Flexibase

1784224

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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)	7.08	17.48	-18.11	0	4	0	50	502.589	3	↓ MOL2 SDF SMILES Flexibase

1784226

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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)	7.08	16.47	-11.53	0	4	0	50	502.589	3	↓ MOL2 SDF SMILES Flexibase

1789837

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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)	6.47	15.39	-10.48	1	4	0	45	488.056	4	↓ MOL2 SDF SMILES Flexibase

1790103

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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)	5.77	13.71	-13.12	0	5	0	63	479.624	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.77	13.78	-35.17	1	5	1	64	480.632	6	↓ MOL2 SDF SMILES Flexibase

2784956

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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)	5.79	11.03	-10.81	0	6	0	68	522.523	5	↓ MOL2 SDF SMILES Flexibase

2785006

Analogs

2785007
5092404
5092407
9428254
9428255

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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)	7.41	0.62	-19.46	0	5	0	58	520.673	5	↓ MOL2 SDF SMILES Flexibase

2785007

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5092404
5092407
9428254
9428255
9428256

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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)	7.41	0.07	-18.44	0	5	0	58	520.673	5	↓ MOL2 SDF SMILES Flexibase

2801157

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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)	6.86	16.96	-20.38	0	6	0	76	536.672	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18636
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 = 18636 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18636&filter.purchasability=annotated

Embed Link to Results

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