ZINC 12

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ZINC Item

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53651255

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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	5.51	-117.14	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	2.42	-1.46	1	4	0	28	269.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.3	-33.55	2	4	1	29	270.441	7	↓ MOL2 SDF SMILES Flexibase

53651258

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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	5.54	-118.25	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	2.05	-2.05	1	4	0	28	269.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.28	-31.35	2	4	1	29	270.441	7	↓ MOL2 SDF SMILES Flexibase

53651673

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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	5.25	-114.22	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.41	-34.97	2	4	1	32	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.6	-100.45	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase

53651675

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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	5.33	-114.09	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	3.42	-35.86	2	4	1	32	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.71	-101.37	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase

53652694

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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	5.68	-112.29	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.81	-33.52	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.08	-99.92	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase

53652699

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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	5.71	-113.02	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.86	-34.12	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	6.11	-98.85	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase

53653112

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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)	1.67	6.19	-118.35	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.37	-37.26	2	4	1	32	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	6.63	-104.05	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase

53653115

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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)	1.67	6.25	-118.95	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.39	-38.2	2	4	1	32	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	6.54	-104.32	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase

53654690

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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	3.03	-40.08	2	4	1	32	270.441	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.32	-85.95	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.27	-103.9	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase

53654693

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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	3.03	-39.93	2	4	1	32	270.441	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.32	-85.96	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.26	-103.82	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase

53655548

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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)	1.45	2.8	-37.87	2	4	1	32	270.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.09	-83.76	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.04	-101.48	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase

53655555

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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)	1.45	2.81	-37.8	2	4	1	32	270.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.09	-83.93	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	5.03	-101.73	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase

53657242

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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)	1.96	3.22	-36.51	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.51	-82.85	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.46	-100.99	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase

53657247

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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)	1.96	3.22	-36.37	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.5	-82.89	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.45	-100.99	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase

53658518

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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)	0.41	3.65	-102.88	3	5	2	43	287.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.71	-85.39	3	5	2	43	287.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.3	-37.1	2	5	1	38	286.44	8	↓ MOL2 SDF SMILES Flexibase

53658521

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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)	0.41	3.64	-102.25	3	5	2	43	287.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	3.7	-84.89	3	5	2	43	287.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.42	-36.89	2	5	1	38	286.44	8	↓ MOL2 SDF SMILES Flexibase

53659014

Analogs

44518414
44518760

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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	4.54	-98.85	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	2.3	-39.18	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	6.81	-187.2	4	4	3	35	258.43	6	↓ MOL2 SDF SMILES Flexibase

53659410

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44518414
44518760

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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	5.29	-100.66	3	4	2	34	271.449	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	3.05	-40.17	2	4	1	32	270.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	7.56	-189.4	4	4	3	35	272.457	7	↓ MOL2 SDF SMILES Flexibase

53659772

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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)	1.45	5.06	-98.56	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	2.81	-37.99	2	4	1	32	270.441	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	7.33	-187.31	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

53660510

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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)	1.96	5.48	-98.06	3	4	2	34	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.24	-36.64	2	4	1	32	284.468	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	7.75	-187.54	4	4	3	35	286.484	6	↓ MOL2 SDF SMILES Flexibase

53660761

Analogs

44518414
44518760

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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)	1.55	5.99	-101.47	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.75	-40.13	2	4	1	32	284.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	8.25	-190.82	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

53660960

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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)	0.41	3.67	-98.61	3	5	2	43	287.448	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	1.44	-39.35	2	5	1	42	286.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	2.32	-37.02	2	5	1	38	286.44	8	↓ MOL2 SDF SMILES Flexibase

62844222

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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)	0.48	4.61	-59.94	1	5	0	57	256.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	6.88	-129.13	2	5	1	58	257.354	4	↓ MOL2 SDF SMILES Flexibase

62846453

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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)	0.82	5.09	-59.11	1	5	0	57	270.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7.38	-128.85	2	5	1	58	271.381	5	↓ MOL2 SDF SMILES Flexibase

62847092

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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)	1.38	5.85	-59.42	1	5	0	57	284.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	8.12	-129.65	2	5	1	58	285.408	6	↓ MOL2 SDF SMILES Flexibase

62876066

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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)	0.48	4.8	-51.22	1	5	0	57	256.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	7.08	-116.78	2	5	1	58	257.354	4	↓ MOL2 SDF SMILES Flexibase

62876067

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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)	0.48	4.78	-50.88	1	5	0	57	256.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	7.05	-116.25	2	5	1	58	257.354	4	↓ MOL2 SDF SMILES Flexibase

62877393

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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)	0.82	5.29	-50.36	1	5	0	57	270.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7.57	-116.29	2	5	1	58	271.381	5	↓ MOL2 SDF SMILES Flexibase

62877394

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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)	0.82	5.4	-37.52	1	5	0	57	270.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	7.67	-91.9	2	5	1	58	271.381	5	↓ MOL2 SDF SMILES Flexibase

62878003

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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)	1.38	6.05	-50.51	1	5	0	57	284.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	8.31	-116.73	2	5	1	58	285.408	6	↓ MOL2 SDF SMILES Flexibase

62878004

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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)	1.38	6.16	-37.42	1	5	0	57	284.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	8.44	-91.69	2	5	1	58	285.408	6	↓ MOL2 SDF SMILES Flexibase

69720067

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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)	-0.04	0.06	-39.69	3	4	1	43	228.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	1.69	-33.01	3	4	1	43	228.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	2.05	-118.78	4	4	2	45	229.368	3	↓ MOL2 SDF SMILES Flexibase

69720069

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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)	-0.04	-0.57	-43.07	3	4	1	43	228.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	1.37	-35.48	3	4	1	43	228.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	1.67	-115.69	4	4	2	45	229.368	3	↓ MOL2 SDF SMILES Flexibase

41209488

Analogs

45698551
37049363
37049286
37039821
1646427

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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)	1.13	3.79	-34.28	1	3	1	17	199.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	1.57	-2.09	0	3	0	16	198.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.07	-109.77	2	3	2	18	200.326	3	↓ MOL2 SDF SMILES Flexibase

41226405

Analogs

60313569

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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)	1.37	4.41	-35.16	1	3	1	17	213.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	6.68	-111.68	2	3	2	18	214.353	3	↓ MOL2 SDF SMILES Flexibase

70189862

Analogs

42427621

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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)	1.23	4.3	-92.26	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	2.06	-39.8	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.57	-178.48	4	4	3	35	258.43	6	↓ MOL2 SDF SMILES Flexibase

70193945

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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)	1.17	2.52	-39.45	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.79	-101.67	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.12	-103.37	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase

70193946

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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)	1.17	1.98	-41.44	2	4	1	32	256.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.25	-95.71	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.12	-104.42	3	4	2	34	257.422	6	↓ MOL2 SDF SMILES Flexibase

67539891

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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)	2.58	7.68	-40.49	2	5	1	46	338.516	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.36	-114.31	3	5	2	47	339.524	6	↓ MOL2 SDF SMILES Flexibase

67539892

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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)	2.58	6.67	-40.44	2	5	1	46	338.516	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.25	-116.46	3	5	2	47	339.524	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105290
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 = 105290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105290&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": "105290"        

    });
</script>

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