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ZINC Item

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53342913

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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)	1.35	2.94	-54.35	2	4	1	51	315.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	0.71	-11.54	1	4	0	49	314.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.1	-153.49	3	4	2	55	316.389	5	↓ MOL2 SDF SMILES Flexibase

53342914

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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)	1.35	2.94	-54.44	2	4	1	51	315.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	0.72	-11.69	1	4	0	49	314.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	1.89	-63.61	2	4	1	54	315.381	5	↓ MOL2 SDF SMILES Flexibase

53343399

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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)	0.88	2.52	-45.42	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.68	-141.11	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

53343400

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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)	0.88	2.52	-45.51	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.69	-141.31	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

53343750

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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)	0.80	2.64	-47.61	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.8	-144.1	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

53343751

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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)	0.80	2.64	-47.49	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	3.79	-143.98	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

53344461

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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)	1.27	3.22	-47.93	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.38	-145.79	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53344462

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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)	1.27	3.22	-47.3	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.39	-144.91	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53344463

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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)	1.27	3.22	-47.36	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	4.4	-145.07	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53375406

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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)	1.42	3.11	-46.01	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.28	-143.32	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53375408

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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)	1.42	3.15	-46.09	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.3	-143.54	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53380327

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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)	-0.71	1.05	-51.02	2	5	1	60	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	-1.16	-11.91	1	5	0	59	276.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	0.01	-62.35	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

53380330

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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)	-0.71	1.08	-52.1	2	5	1	60	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	-1.14	-12.3	1	5	0	59	276.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.71	0	-62.27	2	5	1	63	277.41	5	↓ MOL2 SDF SMILES Flexibase

53382889

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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)	0.07	2	-108.81	3	5	2	58	291.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.83	-44.05	2	5	1	54	290.453	5	↓ MOL2 SDF SMILES Flexibase

53382891

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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)	0.07	1.99	-108.81	3	5	2	58	291.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	0.85	-44.69	2	5	1	54	290.453	5	↓ MOL2 SDF SMILES Flexibase

53383222

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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)	1.30	3.3	-48.31	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	4.46	-145.33	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53383224

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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)	1.30	3.3	-48.18	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	4.45	-145.24	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53386974

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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)	1.13	2.68	-46.5	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	3.85	-143.61	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53386976

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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)	1.13	2.99	-45.92	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.13	-142.65	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53387201

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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)	1.13	3.15	-46.34	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.3	-143.04	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53387204

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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)	1.13	2.93	-45.97	2	4	1	51	275.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.07	-142.87	3	4	2	55	276.446	4	↓ MOL2 SDF SMILES Flexibase

53387385

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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)	2.12	4.06	-49.78	2	4	1	51	303.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.23	-147.61	3	4	2	55	304.5	5	↓ MOL2 SDF SMILES Flexibase

53387387

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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)	2.12	4.1	-51.08	2	4	1	51	303.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.24	-147.74	3	4	2	55	304.5	5	↓ MOL2 SDF SMILES Flexibase

53387488

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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)	2.04	4.07	-48.83	2	4	1	51	289.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.24	-145.59	3	4	2	55	290.473	6	↓ MOL2 SDF SMILES Flexibase

53387491

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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)	2.04	4.1	-50.08	2	4	1	51	289.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.25	-145.72	3	4	2	55	290.473	6	↓ MOL2 SDF SMILES Flexibase

53389292

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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)	-0.34	2.01	-50.96	2	5	1	60	291.437	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	-0.21	-11.6	1	5	0	59	290.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	0.96	-61.95	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

53389294

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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)	-0.34	2.04	-52.14	2	5	1	60	291.437	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	3.2	-148.44	3	5	2	64	292.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	0.98	-62.09	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

53428269

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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)	0.45	4	-108.77	3	5	2	55	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.77	-44.7	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	2.94	-105.71	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase

53428273

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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)	0.45	4.03	-110.19	3	5	2	55	305.488	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.8	-45.57	2	5	1	54	304.48	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	2.95	-105.98	3	5	2	58	305.488	6	↓ MOL2 SDF SMILES Flexibase

53445626

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40772292
40772295

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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	3.31	-48.43	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.47	-144.98	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53445628

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40772292
40772295

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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	3.34	-49.82	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.5	-145.27	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase

53446420

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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)	0.90	2.8	-49.95	2	5	1	60	305.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	0.57	-11.51	1	5	0	59	304.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.74	-61.7	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

53446422

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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)	0.90	2.8	-49.88	2	5	1	60	305.464	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	0.56	-11.31	1	5	0	59	304.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.73	-61.53	2	5	1	63	305.464	7	↓ MOL2 SDF SMILES Flexibase

53446666

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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)	0.40	2.01	-49.87	2	5	1	60	291.437	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-0.22	-11.63	1	5	0	59	290.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	0.95	-61.76	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

53446667

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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)	0.40	2.01	-49.74	2	5	1	60	291.437	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	-0.23	-11.47	1	5	0	59	290.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	0.94	-61.63	2	5	1	63	291.437	6	↓ MOL2 SDF SMILES Flexibase

62958762

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40772292
40772295

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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)	1.54	3.43	-48.99	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.6	-146.89	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

62958763

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40772292
40772295

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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)	1.54	3.47	-50.44	2	4	1	51	289.465	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.61	-147.13	3	4	2	55	290.473	5	↓ MOL2 SDF SMILES Flexibase

62958856

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40772292
40772295

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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)	1.88	3.9	-49.67	2	4	1	51	303.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.07	-148.42	3	4	2	55	304.5	6	↓ MOL2 SDF SMILES Flexibase

62958857

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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)	1.88	3.93	-51.11	2	4	1	51	303.492	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.07	-148.7	3	4	2	55	304.5	6	↓ MOL2 SDF SMILES Flexibase

40772292

Analogs

40772295
53445626
53445628
61823493
61823494

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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)	0.80	2.65	-47.96	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	3.81	-144.26	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

40772295

Analogs

53445626
53445628
61823493
61823494
62958762

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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)	0.80	2.69	-49.41	2	4	1	51	261.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	3.84	-144.5	3	4	2	55	262.419	4	↓ MOL2 SDF SMILES Flexibase

49575101

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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)	-0.36	-0.67	-44.73	3	5	1	71	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	1.08	-88.95	3	5	1	78	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	-1.68	-53.3	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

49575102

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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)	-0.36	-1.22	-47.54	3	5	1	71	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	0.48	-104.31	3	5	1	78	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	-2.27	-57.31	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

49575103

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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)	-0.36	-1.19	-47.96	3	5	1	71	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	0.58	-111.92	3	5	1	78	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	-2.16	-59.94	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

49575104

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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)	-0.36	-0.8	-45.87	3	5	1	71	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	0.9	-90.2	3	5	1	78	263.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	-1.87	-54.04	3	5	1	74	263.383	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13381
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 = 13381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13381&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": "13381"        

    });
</script>

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