ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37332208

Analogs

42462596
42462598
42775475
42775479

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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)	2.37	3.66	-5.39	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.07	-35.14	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

37332210

Analogs

42462596
42462598
42775475
42775479

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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)	2.37	3.92	-5.52	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.11	-35.07	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

37332232

Analogs

42775269
42775273

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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	3.47	-8.77	0	3	0	30	290.182	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.67	-40.61	1	3	1	31	291.19	3	↓ MOL2 SDF SMILES Flexibase

37332473

Analogs

42775475
42775479

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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)	3.09	5.4	-5.47	0	3	0	30	287.812	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	7.56	-34.93	1	3	1	31	288.82	3	↓ MOL2 SDF SMILES Flexibase

37332474

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)	3.09	5.67	-5.19	0	3	0	30	287.812	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	7.52	-34.86	1	3	1	31	288.82	3	↓ MOL2 SDF SMILES Flexibase

37332476

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)	3.09	5.68	-4.94	0	3	0	30	287.812	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	7.53	-34.64	1	3	1	31	288.82	3	↓ MOL2 SDF SMILES Flexibase

37332543

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)	2.70	4.96	-8.75	0	3	0	30	318.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.16	-40.65	1	3	1	31	319.244	3	↓ MOL2 SDF SMILES Flexibase

37332545

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)	2.70	5.25	-8.42	0	3	0	30	318.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.11	-40.56	1	3	1	31	319.244	3	↓ MOL2 SDF SMILES Flexibase

37332547

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)	2.70	5.25	-8.12	0	3	0	30	318.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.13	-40.25	1	3	1	31	319.244	3	↓ MOL2 SDF SMILES Flexibase

37332797

Analogs

43426502
43426503

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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	4.65	-5.5	0	3	0	30	273.785	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.82	-35.01	1	3	1	31	274.793	3	↓ MOL2 SDF SMILES Flexibase

37332799

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)	2.73	4.41	-5.32	0	3	0	30	273.785	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.83	-35.17	1	3	1	31	274.793	3	↓ MOL2 SDF SMILES Flexibase

37332841

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)	2.34	4.22	-8.73	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.42	-40.56	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37332843

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)	2.34	4.22	-8.74	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.42	-40.59	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37332849

Analogs

12409071

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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	3.6	-7.43	0	3	0	30	225.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.8	-37.61	1	3	1	31	226.321	3	↓ MOL2 SDF SMILES Flexibase

37332851

Analogs

12409071

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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	3.6	-7.44	0	3	0	30	225.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.8	-37.6	1	3	1	31	226.321	3	↓ MOL2 SDF SMILES Flexibase

37332861

Analogs

35019862
35019864
35019866

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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	4.33	-5.74	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	6.53	-38.91	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37332863

Analogs

43426230
43426231
43426404
43426405
35019862

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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	4.33	-5.75	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	6.53	-38.92	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37332873

Analogs

35020025
35020026
35020028

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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)	2.39	5.2	-6.92	0	3	0	30	253.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	7.4	-36.97	1	3	1	31	254.375	4	↓ MOL2 SDF SMILES Flexibase

37332875

Analogs

35020025
35020026
35020028

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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)	2.39	5.2	-6.92	0	3	0	30	253.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	7.4	-37	1	3	1	31	254.375	4	↓ MOL2 SDF SMILES Flexibase

37332877

Analogs

35020046
35020047
35020048

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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)	1.82	4.41	-7.31	0	3	0	30	239.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.61	-37.11	1	3	1	31	240.348	3	↓ MOL2 SDF SMILES Flexibase

37332879

Analogs

35020046
35020047
35020048

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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)	1.82	4.41	-7.29	0	3	0	30	239.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.61	-37.09	1	3	1	31	240.348	3	↓ MOL2 SDF SMILES Flexibase

37332933

Analogs

35019880
35019882
35019884

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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)	2.40	4.22	-5.79	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.42	-38.93	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

37332935

Analogs

35019880
35019882
35019884

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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)	2.40	4.22	-5.8	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.42	-38.9	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

37337772

Analogs

42462596
42462598
42462654
42775475
42775479

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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)	2.70	4.21	-5.94	0	3	0	30	273.785	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	6.36	-35.22	1	3	1	31	274.793	3	↓ MOL2 SDF SMILES Flexibase

37337774

Analogs

42462596
42462598
42462654
42775475
42775479

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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)	2.70	4.25	-5.15	0	3	0	30	273.785	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	6.34	-32.52	1	3	1	31	274.793	3	↓ MOL2 SDF SMILES Flexibase

37337820

Analogs

42451285
42451287
42451289
42451291
42462608

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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)	2.30	4.07	-8.48	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.18	-37.32	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37337823

Analogs

42451285
42451287
42451289
42451291
42462608

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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)	2.30	4.07	-8.48	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.18	-37.36	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37337829

Analogs

42462620
42774800
42774805
43426222
43426223

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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	3.45	-7.24	0	3	0	30	225.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.55	-34.41	1	3	1	31	226.321	3	↓ MOL2 SDF SMILES Flexibase

37337831

Analogs

42462620
42774800
42774805

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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	3.45	-7.24	0	3	0	30	225.313	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.56	-34.41	1	3	1	31	226.321	3	↓ MOL2 SDF SMILES Flexibase

37337841

Analogs

42462624
42774834
42774839
43426230
43426231

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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	4.18	-5.45	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.28	-35.61	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37337843

Analogs

42462624
42774834
42774839
43426230
43426231

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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	4.18	-5.45	0	3	0	30	304.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	6.28	-35.65	1	3	1	31	305.217	3	↓ MOL2 SDF SMILES Flexibase

37337853

Analogs

42462628
42462632
42774859
42774864
42774868

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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)	2.36	5.05	-6.72	0	3	0	30	253.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	7.16	-33.87	1	3	1	31	254.375	4	↓ MOL2 SDF SMILES Flexibase

37337855

Analogs

42462628
42462632
42774859
42774864
42774868

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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)	2.36	5.05	-6.72	0	3	0	30	253.367	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	7.16	-33.86	1	3	1	31	254.375	4	↓ MOL2 SDF SMILES Flexibase

37337857

Analogs

42462620
42462628
42462632
42774859
42774864

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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	4.27	-7.06	0	3	0	30	239.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	6.37	-34.02	1	3	1	31	240.348	3	↓ MOL2 SDF SMILES Flexibase

37337859

Analogs

42462620
42462628
42462632
42774859
42774864

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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	4.27	-7.06	0	3	0	30	239.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.79	6.37	-33.97	1	3	1	31	240.348	3	↓ MOL2 SDF SMILES Flexibase

37337914

Analogs

42462654
42775008
42775012
43426442
43426443

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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)	2.37	4.08	-5.54	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.18	-35.65	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

37337916

Analogs

42462654
42775008
42775012
43426272
43426273

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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)	2.37	4.08	-5.54	0	3	0	30	259.758	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	6.18	-35.63	1	3	1	31	260.766	3	↓ MOL2 SDF SMILES Flexibase

42451285

Analogs

37338176
37338178
37340099
37340100
37337820

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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)	3.20	5.78	-7.65	0	3	0	30	332.263	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.52	-36.89	1	3	1	31	333.271	4	↓ MOL2 SDF SMILES Flexibase

42451287

Analogs

37338176
37338178
37340099
37340100
37337820

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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)	3.20	5.52	-8.29	0	3	0	30	332.263	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.58	-37.2	1	3	1	31	333.271	4	↓ MOL2 SDF SMILES Flexibase

42451289

Analogs

37338176
37338178
37340099
37340100
37337820

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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)	3.20	5.5	-8.29	0	3	0	30	332.263	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.56	-37.21	1	3	1	31	333.271	4	↓ MOL2 SDF SMILES Flexibase

42451291

Analogs

37338176
37338178
37340099
37340100
37337820

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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)	3.20	5.79	-7.67	0	3	0	30	332.263	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.54	-36.88	1	3	1	31	333.271	4	↓ MOL2 SDF SMILES Flexibase

42462596

Analogs

37337774
37337772
37340080
37340079
37338129

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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)	3.18	4.84	-5.16	0	3	0	30	287.812	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.7	-31.66	1	3	1	31	288.82	3	↓ MOL2 SDF SMILES Flexibase

42462598

Analogs

37337774
37337772
37340080
37340079
37338129

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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)	3.18	4.43	-4.56	0	3	0	30	287.812	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	6.31	-33.55	1	3	1	31	288.82	3	↓ MOL2 SDF SMILES Flexibase

42462608

Analogs

37337820
37337823
37340099
37340100
37338176

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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)	2.78	4.44	-8.32	0	3	0	30	318.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	6.47	-35.39	1	3	1	31	319.244	3	↓ MOL2 SDF SMILES Flexibase

42462620

Analogs

37337829
37337831
37340105
37340106
37338184

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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)	2.05	3.82	-7.02	0	3	0	30	239.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.84	-32.53	1	3	1	31	240.348	3	↓ MOL2 SDF SMILES Flexibase

42462624

Analogs

37337841
37337843
37340111
37340112
37338198

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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)	2.98	4.55	-5.26	0	3	0	30	318.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.57	-33.74	1	3	1	31	319.244	3	↓ MOL2 SDF SMILES Flexibase

42462628

Analogs

37337853
37337855
37337857
37337859
37340118

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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)	2.84	5.42	-6.57	0	3	0	30	267.394	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	7.45	-32	1	3	1	31	268.402	4	↓ MOL2 SDF SMILES Flexibase

42462632

Analogs

37337857
37337859
37337853
37337855
37340119

Draw Identity 99% 90% 80% 70%

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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)	2.27	4.63	-6.96	0	3	0	30	253.367	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	6.66	-32.12	1	3	1	31	254.375	3	↓ MOL2 SDF SMILES Flexibase

42462654

Analogs

37337916
37337914
37340149
37340150
37338273

Draw Identity 99% 90% 80% 70%

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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)	2.85	4.45	-5.33	0	3	0	30	273.785	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	6.47	-33.7	1	3	1	31	274.793	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 567589
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 = 567589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=567589&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": "567589"        

    });
</script>

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