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ZINC Item

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19431977

Analogs

36190574
36190577
36190580
36190583
37812693

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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)	-0.20	4.06	-54.58	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

19431979

Analogs

36190574
36190577
36190580
36190583
37812693

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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)	-0.20	3.89	-48.37	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

19431981

Analogs

36190574
36190577
36190580
36190583
37812693

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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)	-0.20	4.23	-43.52	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

19431983

Analogs

36190574
36190577
36190580
36190583
37812693

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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)	-0.20	4.06	-61.73	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

52537434

Analogs

46878987
46878990

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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)	-0.37	0.49	-10.82	2	6	0	70	254.334	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	2.84	-44.1	3	6	1	71	255.342	1	↓ MOL2 SDF SMILES Flexibase

52537435

Analogs

46878987
46878990

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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)	-0.37	0.45	-10.57	2	6	0	70	254.334	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	2.81	-43.2	3	6	1	71	255.342	1	↓ MOL2 SDF SMILES Flexibase

52538456

Analogs

46878987
46878990

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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)	0.01	1.28	-10.58	2	6	0	70	268.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	3.5	-42.71	3	6	1	71	269.369	2	↓ MOL2 SDF SMILES Flexibase

52538457

Analogs

46878987
46878990

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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)	0.01	1.26	-10.38	2	6	0	70	268.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	3.47	-41.8	3	6	1	71	269.369	2	↓ MOL2 SDF SMILES Flexibase

62851699

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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	2.43	-43.41	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.81	-107.31	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

62851700

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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	2.51	-42.48	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.88	-104.24	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

62851701

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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)	0.01	2	-41.87	2	4	1	40	226.344	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	4.35	-103.19	3	4	2	41	227.352	1	↓ MOL2 SDF SMILES Flexibase

62851702

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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)	0.01	1.93	-43.63	2	4	1	40	226.344	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	4.28	-101.8	3	4	2	41	227.352	1	↓ MOL2 SDF SMILES Flexibase

62851703

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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	3.19	-43.65	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.57	-107.97	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62851704

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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	3.17	-43.92	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.57	-102.46	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62852771

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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	3.66	-33.83	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.86	-85.51	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62852772

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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	3.76	-33.38	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.86	-85.52	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62852773

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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)	1.78	4.75	-43.7	2	4	1	40	282.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.98	-109.84	3	4	2	41	283.46	5	↓ MOL2 SDF SMILES Flexibase

62852774

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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)	1.78	4.81	-42.72	2	4	1	40	282.452	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.04	-106.84	3	4	2	41	283.46	5	↓ MOL2 SDF SMILES Flexibase

62852775

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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)	0.72	3.24	-43.53	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.47	-107.75	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62852776

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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)	0.72	3.22	-43.7	2	4	1	40	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.47	-101.39	3	4	2	41	255.406	3	↓ MOL2 SDF SMILES Flexibase

62852777

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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)	0.38	2.92	-33.86	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.11	-84.59	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

62852778

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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)	0.38	3	-33.46	2	4	1	40	240.371	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.12	-83.83	3	4	2	41	241.379	2	↓ MOL2 SDF SMILES Flexibase

62852779

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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)	1.28	4	-43.75	2	4	1	40	268.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.23	-108.4	3	4	2	41	269.433	4	↓ MOL2 SDF SMILES Flexibase

62852780

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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)	1.28	3.98	-43.93	2	4	1	40	268.425	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	6.23	-102.2	3	4	2	41	269.433	4	↓ MOL2 SDF SMILES Flexibase

62853664

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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)	-0.29	-0.08	-45.99	3	5	1	60	270.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	2.24	-108.3	4	5	2	62	271.405	4	↓ MOL2 SDF SMILES Flexibase

62853665

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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)	-0.29	-0.09	-44.32	3	5	1	60	270.397	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	2.23	-99.51	4	5	2	62	271.405	4	↓ MOL2 SDF SMILES Flexibase

62853666

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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)	-0.62	-0.38	-36.5	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	1.91	-86.14	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

62853667

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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)	-0.62	-0.58	-44.15	3	5	1	60	256.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	1.71	-99.42	4	5	2	62	257.378	3	↓ MOL2 SDF SMILES Flexibase

62853668

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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)	0.27	0.68	-46.17	3	5	1	60	284.424	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	3	-108.86	4	5	2	62	285.432	5	↓ MOL2 SDF SMILES Flexibase

62853669

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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)	0.27	0.67	-44.49	3	5	1	60	284.424	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	2.99	-100.32	4	5	2	62	285.432	5	↓ MOL2 SDF SMILES Flexibase

62853800

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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)	-0.25	2.58	-112.47	4	4	2	54	227.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	1.32	-43.99	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62853801

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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)	-0.25	2.58	-106.1	4	4	2	54	227.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	1.32	-42.71	3	4	1	49	226.344	2	↓ MOL2 SDF SMILES Flexibase

62853802

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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)	-0.59	2.13	-108.13	4	4	2	54	213.325	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	0.92	-33.97	3	4	1	49	212.317	1	↓ MOL2 SDF SMILES Flexibase

62853803

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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)	-0.59	2.05	-106.13	4	4	2	54	213.325	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.59	0.75	-42.83	3	4	1	49	212.317	1	↓ MOL2 SDF SMILES Flexibase

62853804

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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)	0.30	3.34	-113.14	4	4	2	54	241.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	2.08	-44.2	3	4	1	49	240.371	3	↓ MOL2 SDF SMILES Flexibase

62853805

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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)	0.30	3.34	-106.85	4	4	2	54	241.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	2.08	-42.92	3	4	1	49	240.371	3	↓ MOL2 SDF SMILES Flexibase

62854256

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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)	1.01	3.81	-43.41	2	4	1	40	268.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.97	-106.48	3	4	2	41	269.433	3	↓ MOL2 SDF SMILES Flexibase

62854257

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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)	1.01	3.79	-43.57	2	4	1	40	268.425	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.98	-100.02	3	4	2	41	269.433	3	↓ MOL2 SDF SMILES Flexibase

62854258

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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)	0.68	3.26	-33.7	2	4	1	40	254.398	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.63	-83.39	3	4	2	41	255.406	2	↓ MOL2 SDF SMILES Flexibase

62854259

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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)	0.68	3.36	-33.2	2	4	1	40	254.398	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	5.62	-83.08	3	4	2	41	255.406	2	↓ MOL2 SDF SMILES Flexibase

62854260

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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)	1.57	4.57	-43.65	2	4	1	40	282.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.74	-107.17	3	4	2	41	283.46	4	↓ MOL2 SDF SMILES Flexibase

62854261

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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)	1.57	4.55	-43.82	2	4	1	40	282.452	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.72	-100.79	3	4	2	41	283.46	4	↓ MOL2 SDF SMILES Flexibase

62856012

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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)	-0.30	3.77	-49.37	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62856013

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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)	-0.30	3.76	-47.93	2	5	1	57	268.381	2	↓ MOL2 SDF SMILES Flexibase

62856014

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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)	-0.63	3.44	-43.93	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

62856015

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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)	-0.63	3.52	-40.23	2	5	1	57	254.354	1	↓ MOL2 SDF SMILES Flexibase

62856016

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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)	0.26	4.53	-49.65	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62856017

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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)	0.26	4.5	-48.12	2	5	1	57	282.408	3	↓ MOL2 SDF SMILES Flexibase

62856504

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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)	-1.08	2.58	-42.01	2	6	1	60	297.423	3	↓ MOL2 SDF SMILES Flexibase

62856505

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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)	-1.08	2.4	-49.49	2	6	1	60	297.423	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36626
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 = 36626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36626&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": "36626"        

    });
</script>

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