ZINC 12

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ZINC Item

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52943198

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)	1.43	5.43	-43.63	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.11	-11.77	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

52943199

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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)	1.43	5.43	-44.09	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.06	-10.97	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

19442044

Analogs

37800220
37800221
37800222
37800223
37800286

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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)	2.42	7.76	-40.42	2	3	1	37	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.45	-8.16	1	3	0	32	260.381	4	↓ MOL2 SDF SMILES Flexibase

19442046

Analogs

37800220
37800221
37800222
37800223
37800286

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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)	2.42	7.95	-38.16	2	3	1	37	261.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.6	-6.69	1	3	0	32	260.381	4	↓ MOL2 SDF SMILES Flexibase

36134839

Analogs

36199738
36199740
37805637
37805638
37823050

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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)	2.14	7.63	-37.98	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.35	-8.94	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

36134841

Analogs

36199738
36199740
37805637
37805638
37823050

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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)	2.14	7.56	-37.66	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.43	-8.28	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

36134900

Analogs

37801447
37801448
37801479
37801480
37804464

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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)	1.86	6.6	-36.91	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.37	-12.1	1	3	0	32	250.317	3	↓ MOL2 SDF SMILES Flexibase

36134902

Analogs

37801447
37801448
37801479
37801480
37804464

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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)	1.86	6.53	-35.87	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.33	-11.36	1	3	0	32	250.317	3	↓ MOL2 SDF SMILES Flexibase

36134960

Analogs

37801785
37801786
37801822
37801823
37802929

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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)	1.91	6.62	-38.68	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.4	-9.3	1	3	0	32	250.317	3	↓ MOL2 SDF SMILES Flexibase

36134961

Analogs

37801785
37801786
37801822
37801823
37802929

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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)	1.91	6.57	-37.72	2	3	1	37	251.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.38	-8.61	1	3	0	32	250.317	3	↓ MOL2 SDF SMILES Flexibase

58341488

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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	7.4	-43.73	2	5	1	46	344.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.89	-10.54	1	5	0	45	343.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	9.51	-80.67	3	5	2	47	345.487	8	↓ MOL2 SDF SMILES Flexibase

58341489

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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	7.4	-43.88	2	5	1	46	344.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.95	-10.49	1	5	0	45	343.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	9.52	-79.13	3	5	2	47	345.487	8	↓ MOL2 SDF SMILES Flexibase

58342245

Analogs

37822304
37822305

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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)	2.73	8.26	-14.67	1	4	0	49	353.26	4	↓ MOL2 SDF SMILES Flexibase

58343879

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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)	2.59	9.22	-14.34	1	5	0	59	346.471	7	↓ MOL2 SDF SMILES Flexibase

13793951

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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)	1.12	4.06	-10.75	1	5	0	66	296.392	4	↓ MOL2 SDF SMILES Flexibase

13793954

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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)	1.12	4.07	-10.73	1	5	0	66	296.392	4	↓ MOL2 SDF SMILES Flexibase

62897134

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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)	3.33	12.51	-11.43	0	7	0	86	373.453	8	↓ MOL2 SDF SMILES Flexibase

62905428

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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)	1.74	7.98	-10.94	0	6	0	81	361.467	6	↓ MOL2 SDF SMILES Flexibase

63003708

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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)	1.05	2.4	-36.45	4	4	1	66	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.07	-7.36	3	4	0	61	248.326	4	↓ MOL2 SDF SMILES Flexibase

63003709

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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)	1.05	2.4	-36.58	4	4	1	66	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.07	-7.46	3	4	0	61	248.326	4	↓ MOL2 SDF SMILES Flexibase

63003710

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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)	1.05	2.4	-36.59	4	4	1	66	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.02	-6.77	3	4	0	61	248.326	4	↓ MOL2 SDF SMILES Flexibase

63003711

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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)	1.05	2.4	-36.47	4	4	1	66	249.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	1.02	-6.78	3	4	0	61	248.326	4	↓ MOL2 SDF SMILES Flexibase

69264968

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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)	1.99	7.4	-44.12	2	5	1	46	344.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.89	-10.28	1	5	0	45	343.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	9.51	-78.25	3	5	2	47	345.487	8	↓ MOL2 SDF SMILES Flexibase

69264972

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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)	1.99	7.4	-44.04	2	5	1	46	344.479	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	4.95	-10.42	1	5	0	45	343.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	9.52	-78.68	3	5	2	47	345.487	8	↓ MOL2 SDF SMILES Flexibase

69559912

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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)	2.89	9.26	-18.69	1	6	0	68	376.497	7	↓ MOL2 SDF SMILES Flexibase

69559914

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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)	2.89	9.16	-16.78	1	6	0	68	376.497	7	↓ MOL2 SDF SMILES Flexibase

69559916

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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)	2.89	9.18	-17.07	1	6	0	68	376.497	7	↓ MOL2 SDF SMILES Flexibase

69559918

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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)	2.89	9.23	-18.37	1	6	0	68	376.497	7	↓ MOL2 SDF SMILES Flexibase

54945742

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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)	3.14	9.89	-18.48	1	6	0	68	390.524	8	↓ MOL2 SDF SMILES Flexibase

54945743

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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)	3.14	9.81	-16.91	1	6	0	68	390.524	8	↓ MOL2 SDF SMILES Flexibase

54945745

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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)	3.14	9.79	-16.55	1	6	0	68	390.524	8	↓ MOL2 SDF SMILES Flexibase

54945747

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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)	3.14	9.86	-18.19	1	6	0	68	390.524	8	↓ MOL2 SDF SMILES Flexibase

55041260

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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)	2.79	7.57	-18.4	1	6	0	68	362.47	6	↓ MOL2 SDF SMILES Flexibase

55041261

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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)	2.79	7.48	-16.99	1	6	0	68	362.47	6	↓ MOL2 SDF SMILES Flexibase

55041262

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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)	2.79	7.44	-16.65	1	6	0	68	362.47	6	↓ MOL2 SDF SMILES Flexibase

55041263

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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)	2.79	7.53	-18.38	1	6	0	68	362.47	6	↓ MOL2 SDF SMILES Flexibase

55414106

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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)	2.29	9.22	-37.34	1	6	1	52	365.494	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.38	-11.45	0	6	0	51	364.486	7	↓ MOL2 SDF SMILES Flexibase

55414107

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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)	2.29	9.22	-36.13	1	6	1	52	365.494	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.03	-11.53	0	6	0	51	364.486	7	↓ MOL2 SDF SMILES Flexibase

66146705

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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)	2.46	5.84	-33.24	3	3	1	46	267.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.56	-7.3	2	3	0	41	266.772	3	↓ MOL2 SDF SMILES Flexibase

66146706

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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)	2.46	5.53	-35.73	3	3	1	46	267.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.34	-7.58	2	3	0	41	266.772	3	↓ MOL2 SDF SMILES Flexibase

66146708

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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)	2.46	5.54	-36.44	3	3	1	46	267.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.34	-6.31	2	3	0	41	266.772	3	↓ MOL2 SDF SMILES Flexibase

66146709

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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)	2.46	5.84	-33.57	3	3	1	46	267.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	4.52	-6.59	2	3	0	41	266.772	3	↓ MOL2 SDF SMILES Flexibase

66146719

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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)	2.62	6.27	-35.7	3	4	1	55	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.99	-7.69	2	4	0	50	290.407	5	↓ MOL2 SDF SMILES Flexibase

66146720

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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)	2.62	5.97	-38.27	3	4	1	55	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.8	-7.98	2	4	0	50	290.407	5	↓ MOL2 SDF SMILES Flexibase

66146722

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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)	2.62	5.97	-38.3	3	4	1	55	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.77	-6.73	2	4	0	50	290.407	5	↓ MOL2 SDF SMILES Flexibase

66146724

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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)	2.62	6.27	-35.67	3	4	1	55	291.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.95	-7.04	2	4	0	50	290.407	5	↓ MOL2 SDF SMILES Flexibase

66146733

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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)	2.91	7.12	-38.83	3	5	1	64	335.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.84	-9.71	2	5	0	60	334.46	8	↓ MOL2 SDF SMILES Flexibase

66146735

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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)	2.91	6.83	-41.31	3	5	1	64	335.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.62	-8.74	2	5	0	60	334.46	8	↓ MOL2 SDF SMILES Flexibase

66146737

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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)	2.91	6.82	-41.26	3	5	1	64	335.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.63	-10	2	5	0	60	334.46	8	↓ MOL2 SDF SMILES Flexibase

66146739

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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)	2.91	7.12	-38.79	3	5	1	64	335.468	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.8	-9.06	2	5	0	60	334.46	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37540
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 = 37540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37540&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": "37540"        

    });
</script>

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