ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36976531

Analogs

48009148

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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)	2.46	5.44	-37	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.66	-6.16	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

36976533

Analogs

48009148

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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)	2.46	4.99	-36.01	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.13	-5.61	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

36976535

Analogs

48009148

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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)	2.46	5.02	-35.75	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.12	-7.41	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

36976537

Analogs

48009148

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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)	2.46	5.45	-37.1	3	3	1	46	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.13	-8.78	2	3	0	41	252.383	4	↓ MOL2 SDF SMILES Flexibase

36976571

Analogs

36976573
36977126
36977128
36977130

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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)	1.62	4.98	-39.8	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.73	-6.37	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

36976573

Analogs

36977126
36977128
36977130
36976571

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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)	1.62	4.98	-40.98	3	3	1	46	239.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.62	-7.65	2	3	0	41	238.356	3	↓ MOL2 SDF SMILES Flexibase

36977027

Analogs

40510145
40510148
40510150
43253718
43253720

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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)	2.76	5.1	-39.65	3	3	1	46	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	4.79	-6.31	2	3	0	41	272.801	3	↓ MOL2 SDF SMILES Flexibase

36977029

Analogs

40510145
40510148
40510150
43253730
43253732

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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)	2.76	5.29	-40.04	3	3	1	46	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	5.11	-6.17	2	3	0	41	272.801	3	↓ MOL2 SDF SMILES Flexibase

36977031

Analogs

40510145
40510148
40510150
43253718
43253720

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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)	2.76	5.3	-40.02	3	3	1	46	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	4.83	-6.28	2	3	0	41	272.801	3	↓ MOL2 SDF SMILES Flexibase

36977033

Analogs

40510145
40510148
40510150
43253718
43253720

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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)	2.76	5.01	-39.93	3	3	1	46	273.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	5.02	-6.81	2	3	0	41	272.801	3	↓ MOL2 SDF SMILES Flexibase

36977124

Analogs

41203873
41203875
41203877
41203879
43242677

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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)	2.18	5.49	-36.43	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.32	-6.07	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

36977126

Analogs

40521555
40521557
41203873
41203875
41203877

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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)	2.18	5.31	-36.27	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	4.99	-6.51	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

36977128

Analogs

40521555
40521557
41203873
41203875
41203877

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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)	2.18	5.22	-36.46	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.23	-7.46	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

36977130

Analogs

40521555
40521557
41203873
41203875
41203877

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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)	2.18	5.5	-36.38	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	5.04	-6.68	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

36977586

Analogs

36977588

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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)	2.13	4.76	-43.41	3	3	1	46	304.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.51	-6.69	2	3	0	41	303.225	3	↓ MOL2 SDF SMILES Flexibase

36977588

Analogs

36977586

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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)	2.13	4.76	-43.49	3	3	1	46	304.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.4	-7.09	2	3	0	41	303.225	3	↓ MOL2 SDF SMILES Flexibase

70090657

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)	2.33	5.18	-36.17	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.03	-6.01	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

70090658

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)	2.33	4.99	-36.06	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.69	-6.31	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

70090659

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)	2.33	4.94	-36.24	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.94	-7.1	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

70090660

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)	2.33	5.17	-36.29	3	3	1	46	253.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.73	-6.57	2	3	0	41	252.383	3	↓ MOL2 SDF SMILES Flexibase

41203873

Analogs

41203875
41203877
41203879
36977124
36977126

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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)	2.75	6.28	-36.38	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.11	-5.86	2	3	0	41	266.41	4	↓ MOL2 SDF SMILES Flexibase

41203875

Analogs

41203877
41203879
41203873
36977124
36977126

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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)	2.75	6.1	-36.28	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.78	-6.29	2	3	0	41	266.41	4	↓ MOL2 SDF SMILES Flexibase

41203877

Analogs

41203879
41203873
41203875
36977124
36977126

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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)	2.75	6.02	-36.44	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.02	-7.24	2	3	0	41	266.41	4	↓ MOL2 SDF SMILES Flexibase

41203879

Analogs

41203873
41203875
41203877
36977124
36977126

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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)	2.75	6.29	-36.44	3	3	1	46	267.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.83	-6.52	2	3	0	41	266.41	4	↓ MOL2 SDF SMILES Flexibase

37282886

Analogs

38002635
38002636
38002637
38002638

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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)	2.69	4.97	-36.75	3	3	1	46	318.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.67	-7.26	2	3	0	41	317.252	3	↓ MOL2 SDF SMILES Flexibase

37282887

Analogs

38002635
38002636
38002637
38002638

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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)	2.69	5.16	-35.27	3	3	1	46	318.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.01	-6.2	2	3	0	41	317.252	3	↓ MOL2 SDF SMILES Flexibase

37282888

Analogs

38002635
38002636
38002637
38002638

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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)	2.69	5.16	-35.25	3	3	1	46	318.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.71	-7.58	2	3	0	41	317.252	3	↓ MOL2 SDF SMILES Flexibase

37282889

Analogs

38002635
38002636
38002637
38002638

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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)	2.69	4.92	-36.76	3	3	1	46	318.26	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.92	-8.79	2	3	0	41	317.252	3	↓ MOL2 SDF SMILES Flexibase

49544988

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)	3.02	6.22	-37.85	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.01	-7.5	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49544989

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)	3.02	5.76	-36.08	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.92	-5.72	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49544991

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)	3.02	5.77	-36.08	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	5.85	-7.23	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

49544993

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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)	3.02	6.22	-37.82	3	3	1	46	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.08	-8.64	2	3	0	41	266.41	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129044
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 = 129044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129044&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": "129044"        

    });
</script>

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