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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

11539186

Analogs

34085486
34085489
34843370
38233823
38233824

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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)	-0.18	7.07	-25.14	0	4	0	68	236.267	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	6.65	-55.38	1	4	-1	77	235.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	7.2	-114.07	0	4	-2	80	234.251	2	↓ MOL2 SDF SMILES Flexibase

17992268

Analogs

32007077
34973053
34973055
34973057
34973059

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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)	2.56	12.34	-11.16	0	4	0	68	386.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	10.84	-117.52	0	4	-2	80	384.447	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.38	-40.48	1	4	-1	77	385.455	3	↓ MOL2 SDF SMILES Flexibase

17992497

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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

948676

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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)	4.32	10.78	-13.68	0	3	0	43	354.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	10.85	-41.83	0	3	-1	49	353.825	1	↓ MOL2 SDF SMILES Flexibase

948677

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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)	4.32	10.79	-13.63	0	3	0	43	354.833	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	10.85	-41.79	0	3	-1	49	353.825	1	↓ MOL2 SDF SMILES Flexibase

1383826

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)	2.06	4.7	-8.01	0	4	0	81	326.783	1	↓ MOL2 SDF SMILES Flexibase

1383827

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)	2.06	4.7	-8.03	0	4	0	81	326.783	1	↓ MOL2 SDF SMILES Flexibase

13799557

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)	2.69	12.52	-20.96	2	10	0	157	488.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	12.87	-64.27	2	10	-1	163	487.492	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	13.36	-116.79	2	10	-2	169	486.484	6	↓ MOL2 SDF SMILES Flexibase

4889544

Analogs

5383374
5383376
5383404
5383405
32006412

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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	10.33	-13.86	0	4	0	68	374.502	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	10.27	-39.16	0	4	-1	74	373.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	10.1	-37.77	1	4	-1	77	373.494	3	↓ MOL2 SDF SMILES Flexibase

4889547

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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)	3.08	11.36	-12.61	0	6	0	87	491.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	9.61	-39.84	1	6	-1	96	490.37	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	8.74	-37.29	1	6	-1	96	490.37	3	↓ MOL2 SDF SMILES Flexibase

4889701

Analogs

5383374
5383376
5383404
5383405
8338731

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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)	4.20	14.8	-28.37	0	4	0	68	430.61	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	14.93	-115.9	0	4	-2	80	428.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	13.61	-56.86	1	4	-1	77	429.602	6	↓ MOL2 SDF SMILES Flexibase

5027900

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)	2.76	7.74	-12.45	0	4	0	68	368.454	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.88	-39.76	0	4	-1	74	367.446	1	↓ MOL2 SDF SMILES Flexibase

16577131

Analogs

16577134

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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)	0.50	4.88	-12.14	0	3	0	58	197.259	1	↓ MOL2 SDF SMILES Flexibase

16577134

Analogs

16577131

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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)	0.50	4.88	-12.15	0	3	0	58	197.259	1	↓ MOL2 SDF SMILES Flexibase

40447823

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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)	0.47	4.36	-10.46	2	3	0	60	203.241	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	4.16	-42.79	2	3	-1	66	202.233	1	↓ MOL2 SDF SMILES Flexibase

40447824

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)	0.44	4.36	-10.31	2	3	0	60	203.241	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.16	-42.45	2	3	-1	66	202.233	1	↓ MOL2 SDF SMILES Flexibase

40447826

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)	0.35	4.48	-9.97	2	3	0	60	203.241	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	4.28	-41.51	2	3	-1	66	202.233	1	↓ MOL2 SDF SMILES Flexibase

40447879

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	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	7.05	-55.23	4	-1	74	231.227	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.05	6.85	-91.22	4	-2	80	230.219	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	6.85	-91.19	4	-2	80	230.219	2	↓ MOL2 SDF SMILES Flexibase

40448047

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 Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	6.56	-10.09	2	0	34	206.216	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.28	6.36	-41.27	2	-1	40	205.208	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.36	-41.25	2	-1	40	205.208	1	↓ MOL2 SDF SMILES Flexibase

40448050

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.24	-12.99	3	0	47	268.11	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.47	5.05	-41.18	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	5.05	-41.18	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase

40448051

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	5.14	-15.24	3	0	47	268.11	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.64	4.95	-43.93	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.95	-43.96	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase

40448052

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 Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.64	5.29	-11.67	3	0	47	268.11	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.38	5.09	-39.55	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.08	-39.56	3	-1	53	267.102	1	↓ MOL2 SDF SMILES Flexibase

40448054

Analogs

36683710
36683726
36683752
36683802

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	6.49	-8.53	2	0	34	273.151	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	6.3	-38.18	2	-1	40	272.143	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.3	-38.2	2	-1	40	272.143	1	↓ MOL2 SDF SMILES Flexibase

40448055

Analogs

34973099
34973101
34973103
34973105

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	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	5.49	-8.51	3	0	47	257.083	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.86	5.32	-39.06	3	-1	53	256.075	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.32	-39.08	3	-1	53	256.075	1	↓ MOL2 SDF SMILES Flexibase

40448125

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.32	4.69	-11.31	3	0	47	189.214	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.43	4.49	-41.93	3	-1	53	188.206	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	4.49	-41.92	3	-1	53	188.206	1	↓ MOL2 SDF SMILES Flexibase

40448138

Analogs

34973127
34973129
34973131

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.51	5.48	-10.37	2	0	34	194.255	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.25	5.3	-41.17	2	-1	40	193.247	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.3	-41.15	2	-1	40	193.247	1	↓ MOL2 SDF SMILES Flexibase

40448139

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.13	4.57	-11.51	3	0	47	178.187	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.61	4.39	-42.14	3	-1	53	177.179	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	4.39	-42.15	3	-1	53	177.179	1	↓ MOL2 SDF SMILES Flexibase

40448142

Analogs

36721163
34973018
34973020
34973022
34973024

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	7.2	-18.65	5	0	80	233.223	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.07	7	-43.91	5	-1	86	232.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7	-43.95	5	-1	86	232.215	2	↓ MOL2 SDF SMILES Flexibase

40448143

Analogs

36683814
36988251
36988263

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.83	7.1	-19.58	5	0	80	233.223	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.58	6.9	-50.52	5	-1	86	232.215	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.9	-50.51	5	-1	86	232.215	2	↓ MOL2 SDF SMILES Flexibase

49581141

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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	13.05	-8.76	1	6	0	77	420.9	3	↓ MOL2 SDF SMILES Flexibase

49581142

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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	12.55	-11.64	1	6	0	77	420.9	3	↓ MOL2 SDF SMILES Flexibase

49581143

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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	11.95	-9.98	1	6	0	77	420.9	3	↓ MOL2 SDF SMILES Flexibase

49581144

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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	12.19	-9.77	1	6	0	77	420.9	3	↓ MOL2 SDF SMILES Flexibase

38734220

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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)	5.58	10.37	-9	1	3	0	54	456.711	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.32	9.19	-48.18	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41161
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 = 41161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41161&filter.purchasability=annotated

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<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": "41161"        

    });
</script>

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