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ZINC Item

Suppliers, Protomers, & Similar Substances

52815680

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)	-0.93	0.97	-51.69	3	5	1	66	195.246	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.93	0.52	-9.76	2	5	0	64	194.238	2	↓ MOL2 SDF SMILES Flexibase

52815682

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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)	-0.93	1.03	-51.66	3	5	1	66	195.246	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.93	0.65	-9.02	2	5	0	64	194.238	2	↓ MOL2 SDF SMILES Flexibase

71575760

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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)	2.41	4.31	-7.93	0	4	0	38	267.638	2	↓ MOL2 SDF SMILES Flexibase

71575761

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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)	2.41	4.34	-8.05	0	4	0	38	267.638	2	↓ MOL2 SDF SMILES Flexibase

71576245

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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	4.51	-8.52	0	4	0	38	247.22	2	↓ MOL2 SDF SMILES Flexibase

71576248

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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	4.54	-8.58	0	4	0	38	247.22	2	↓ MOL2 SDF SMILES Flexibase

69737510

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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)	0.99	6.44	-36.44	1	6	1	66	276.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.87	-8.35	0	6	0	65	275.356	3	↓ MOL2 SDF SMILES Flexibase

69737511

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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)	0.99	6.47	-36.29	1	6	1	66	276.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.94	-8.24	0	6	0	65	275.356	3	↓ MOL2 SDF SMILES Flexibase

40448196

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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	3.76	-8.67	0	4	0	38	233.193	2	↓ MOL2 SDF SMILES Flexibase

48946207

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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)	1.83	4.05	-12.66	2	5	0	64	280.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.83	4.12	-33.16	3	5	1	66	281.405	2	↓ MOL2 SDF SMILES Flexibase

41681119

Analogs

40290824
40290825
40290826
40290832
40290833

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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)	2.19	5.33	-12.6	2	5	0	64	294.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.51	-34.35	3	5	1	66	295.432	2	↓ MOL2 SDF SMILES Flexibase

41681120

Analogs

40290824
40290825
40290826
40290832
40290833

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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)	2.19	5.35	-12.62	2	5	0	64	294.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.52	-34.45	3	5	1	66	295.432	2	↓ MOL2 SDF SMILES Flexibase

41681483

Analogs

11850595

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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)	1.29	5.53	-50.81	0	6	-1	78	250.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.63	-38.86	1	6	0	80	251.286	2	↓ MOL2 SDF SMILES Flexibase

41681484

Analogs

11850595

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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)	1.29	5.54	-50.88	0	6	-1	78	250.278	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.65	-38.9	1	6	0	80	251.286	2	↓ MOL2 SDF SMILES Flexibase

41684186

Analogs

5152268

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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)	2.67	5.42	-7.5	0	4	0	38	241.722	1	↓ MOL2 SDF SMILES Flexibase

41684188

Analogs

5152268

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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)	2.67	5.43	-7.53	0	4	0	38	241.722	1	↓ MOL2 SDF SMILES Flexibase

42451553

Analogs

42433413
42433414

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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)	1.11	2.56	-8.12	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	2.68	-26.9	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

42451555

Analogs

42433413
42433414

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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)	1.11	1.49	-7.58	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	1.65	-26.57	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

42451557

Analogs

42433413
42433414

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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)	1.11	1.49	-7.56	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	1.65	-26.55	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

42451559

Analogs

42433413
42433414

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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)	1.11	2.54	-8.01	1	5	0	58	237.303	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	2.66	-26.86	2	5	1	60	238.311	3	↓ MOL2 SDF SMILES Flexibase

42451609

Analogs

59863567
59863571
59863573
59863576

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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)	2.35	6.34	-8.65	0	4	0	38	255.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.45	-30.29	1	4	1	40	256.757	3	↓ MOL2 SDF SMILES Flexibase

42451611

Analogs

59863567
59863571
59863573
59863576

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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)	2.35	5.27	-8.11	0	4	0	38	255.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	5.42	-30.14	1	4	1	40	256.757	3	↓ MOL2 SDF SMILES Flexibase

42451613

Analogs

59863567
59863571
59863573
59863576

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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)	2.35	5.27	-8.15	0	4	0	38	255.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	5.43	-30.14	1	4	1	40	256.757	3	↓ MOL2 SDF SMILES Flexibase

42451615

Analogs

59863567
59863571
59863573
59863576

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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)	2.35	6.31	-8.52	0	4	0	38	255.749	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.43	-30.3	1	4	1	40	256.757	3	↓ MOL2 SDF SMILES Flexibase

42451961

Analogs

69652822
69652823
69652825
42435035
42435036

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	5.66	-51.43	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	5.75	-38.09	1	6	0	80	251.286	3	↓ MOL2 SDF SMILES Flexibase

42451963

Analogs

69652822
69652823
69652825
42435035
42435036

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	4.6	-48.47	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.77	-34.3	1	6	0	80	251.286	3	↓ MOL2 SDF SMILES Flexibase

42451965

Analogs

69652822
69652823
69652825
42435035
42435036

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	4.6	-48.51	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.75	-34.3	1	6	0	80	251.286	3	↓ MOL2 SDF SMILES Flexibase

42451967

Analogs

69652822
69652823
69652825
42435035
42435036

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	5.64	-51.27	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	5.76	-37.87	1	6	0	80	251.286	3	↓ MOL2 SDF SMILES Flexibase

42452293

Analogs

35789440
35789445
36327720
36327721

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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	5.57	-7.49	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase

42452295

Analogs

35789440
35789445
36327720
36327721

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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	4.51	-6.76	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase

42452297

Analogs

35789440
35789445
36327720
36327721

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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	4.5	-6.76	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase

42452299

Analogs

35789440
35789445
36327720
36327721

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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	5.53	-7.4	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase

42460690

Analogs

42796177
42796182

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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)	2.31	3.79	-6.74	0	4	0	38	227.695	1	↓ MOL2 SDF SMILES Flexibase

42461143

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)	1.22	2.83	-58.2	3	5	1	66	251.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	2.47	-9.11	2	5	0	64	250.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	2.99	-105.21	4	5	2	67	252.362	2	↓ MOL2 SDF SMILES Flexibase

42462803

Analogs

31978802

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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)	0.70	0.8	-7.49	1	5	0	58	223.276	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	0.96	-26.32	2	5	1	60	224.284	2	↓ MOL2 SDF SMILES Flexibase

42462827

Analogs

31978810
19796791

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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)	1.93	4.57	-8.07	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	4.73	-29.94	1	4	1	40	242.73	2	↓ MOL2 SDF SMILES Flexibase

42463098

Analogs

24052614

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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)	1.79	5.01	-7.45	0	5	0	62	246.314	1	↓ MOL2 SDF SMILES Flexibase

42463143

Analogs

44832074
11850595

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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)	0.93	3.91	-48.34	0	6	-1	78	236.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	4.05	-34.29	1	6	0	80	237.259	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23640
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 = 23640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23640&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": "23640"        

    });
</script>

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