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ZINC Item

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49629807

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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)	0.69	1.88	-47.21	3	5	1	79	230.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	1.39	-58.03	2	5	0	78	229.305	5	↓ MOL2 SDF SMILES Flexibase

49629813

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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)	0.63	1.97	-47.74	3	5	1	79	230.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	1.52	-57.57	2	5	0	78	229.305	5	↓ MOL2 SDF SMILES Flexibase

49629846

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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)	0.23	1.23	-47.9	3	5	1	79	216.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.75	-57.66	2	5	0	78	215.278	5	↓ MOL2 SDF SMILES Flexibase

44242747

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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)	1.52	0.87	-13.3	3	6	0	101	329.179	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	0.45	-43.76	2	6	-1	100	328.171	3	↓ MOL2 SDF SMILES Flexibase

44242832

Analogs

703788

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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)	1.89	1.63	-12.99	3	6	0	101	343.206	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	1.19	-45.06	2	6	-1	100	342.198	3	↓ MOL2 SDF SMILES Flexibase

44243103

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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)	1.44	3.63	-42.06	1	7	-1	115	357.165	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	3.11	-101.03	0	7	-2	114	356.157	4	↓ MOL2 SDF SMILES Flexibase

44243385

Analogs

540291

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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)	1.87	3.04	-13.89	1	5	0	75	314.164	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	2.56	-42.3	0	5	-1	74	313.156	3	↓ MOL2 SDF SMILES Flexibase

33818141

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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)	6.09	13.28	-48.27	2	8	1	88	513.666	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.91	14.41	-76.09	3	8	2	86	514.674	12	↓ MOL2 SDF SMILES Flexibase

33818142

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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)	4.47	9.51	-51.22	2	9	1	97	467.594	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	10.63	-79.15	3	9	2	95	468.602	12	↓ MOL2 SDF SMILES Flexibase

33818143

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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)	5.31	11.21	-51.2	2	8	1	88	505.565	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	12.33	-82.17	3	8	2	86	506.573	12	↓ MOL2 SDF SMILES Flexibase

33818144

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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)	5.23	10.83	-49.95	2	8	1	88	516.464	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.05	11.93	-80.2	3	8	2	86	517.472	11	↓ MOL2 SDF SMILES Flexibase

33818147

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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)	4.72	9.89	-50.22	2	8	1	88	457.986	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.54	11.12	-80.89	3	8	2	86	458.994	10	↓ MOL2 SDF SMILES Flexibase

34753213

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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)	4.98	13.35	-68.64	3	7	0	80	491.467	9	↓ MOL2 SDF SMILES Flexibase

35632652

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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)	2.53	5.4	-51.84	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	4.91	-74.09	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632654

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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)	2.53	5.4	-51.41	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	4.92	-74.2	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632656

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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)	2.55	5.42	-52.77	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.92	-76.81	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632658

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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)	2.55	5.41	-53.13	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.93	-76.65	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35632957

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35632958

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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)	2.45	5.59	-51.11	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.12	-71.28	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632958

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35632957

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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)	2.45	5.59	-50.72	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.12	-71.25	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632959

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35632960

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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)	2.08	4.75	-52.81	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.28	-73.55	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632960

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35632959

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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)	2.08	4.75	-52.41	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	4.28	-73.61	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632961

Analogs

35632962

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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	5.6	-52.63	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.13	-74.36	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632962

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35632961

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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	5.6	-52.37	3	5	1	79	306.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.13	-74.42	2	5	0	78	305.403	6	↓ MOL2 SDF SMILES Flexibase

35632963

Analogs

35632964

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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)	2.10	4.75	-54.09	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.29	-76.14	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35632964

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35632963

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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)	2.10	4.75	-53.68	3	5	1	79	292.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.29	-76.22	2	5	0	78	291.376	5	↓ MOL2 SDF SMILES Flexibase

35633338

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35633339

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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	5.51	-52.52	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.03	-73.62	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633339

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35633338

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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	5.51	-52.13	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	5.03	-73.52	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633340

Analogs

35633341

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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	5.52	-53.49	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.05	-76.15	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633341

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35633340

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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	5.52	-53.86	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	5.04	-76.2	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633342

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35633343

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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)	2.13	5.32	-52.67	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.88	-74.62	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633343

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35633342

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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)	2.13	5.32	-52.27	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.87	-74.76	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633344

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35633345

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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	5.33	-53.62	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.89	-77.33	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633345

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35633344

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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	5.33	-53.95	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.88	-77.25	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633622

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35633623

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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	5.41	-52.22	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.93	-74.42	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633623

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35633622

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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	5.41	-51.88	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.94	-74.56	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633624

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35633625

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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)	2.50	5.41	-53.25	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.95	-77.19	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35633625

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35633624

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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)	2.50	5.41	-53.56	3	5	1	79	306.411	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.95	-77.06	2	5	0	78	305.403	5	↓ MOL2 SDF SMILES Flexibase

35634124

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35634125

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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)	2.00	3.13	-16.27	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.64	-51.09	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634125

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35634124

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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)	2.00	3.14	-16.17	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	2.66	-51.09	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634126

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35634127

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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)	1.97	3.11	-16.8	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.63	-52.64	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634127

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35634126

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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)	1.97	3.13	-16.83	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	2.65	-52.38	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634422

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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)	1.95	3.13	-17.85	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.66	-51.61	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634423

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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)	1.95	3.15	-17.84	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.68	-51.65	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634424

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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)	1.92	3.12	-17.11	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.75	-51.94	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634425

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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)	1.92	3.15	-17.09	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.77	-51.72	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634430

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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)	1.60	3.05	-17.32	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.51	-52.9	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634431

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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)	1.60	3.08	-17.14	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.52	-53.05	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634432

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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)	1.57	3.04	-17.85	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.6	-53.43	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634433

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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)	1.57	3.06	-17.92	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.62	-53.11	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

35634746

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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)	1.95	3.13	-16.97	2	5	0	83	292.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	2.65	-51.49	1	5	-1	81	291.352	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4674
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 = 4674 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4674&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": "4674"        

    });
</script>

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