ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37075051

Analogs

37128780
37128781
39711890
39711892
10435779

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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)	4.91	10.6	-32.28	2	1	1	17	272.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	9.86	-1.92	1	1	0	12	271.429	6	↓ MOL2 SDF SMILES Flexibase

37075052

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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)	4.91	10.34	-33.86	2	1	1	17	272.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	9.5	-2.27	1	1	0	12	271.429	6	↓ MOL2 SDF SMILES Flexibase

37075053

Analogs

37128780
37128781
39711890
39711892
10435779

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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)	4.91	10.12	-33.28	2	1	1	17	272.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	10.05	-1.9	1	1	0	12	271.429	6	↓ MOL2 SDF SMILES Flexibase

37075054

Analogs

37128780
37128781
39711890
39711892
10435779

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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)	4.91	10.8	-32.2	2	1	1	17	272.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	9.91	-3.11	1	1	0	12	271.429	6	↓ MOL2 SDF SMILES Flexibase

37075169

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)	5.21	10.46	-37.84	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	9.49	-2.05	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37075170

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)	5.21	10.36	-37.56	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	9.45	-2.39	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37075171

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)	5.21	10.57	-37.17	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	9.67	-2.55	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37075172

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)	5.21	10.62	-37.58	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	9.46	-3.02	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37075209

Analogs

41204366
41204368
41204370
41204372
10435903

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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)	4.63	10.57	-33.81	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.66	-2.71	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37075210

Analogs

41204366
41204368
41204370
41204372
10435903

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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)	4.63	10.67	-34.06	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.7	-2.39	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37075211

Analogs

41204366
41204368
41204370
41204372
10435903

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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)	4.63	10.83	-34.03	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.67	-3.35	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37075212

Analogs

41204366
41204368
41204370
41204372
10435903

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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)	4.63	10.78	-33.46	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	9.87	-2.88	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37075252

Analogs

37128780
39711890
39711892
10435903
10435902

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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)	4.41	9.84	-34.27	2	1	1	17	258.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	8.86	-2.22	1	1	0	12	257.402	5	↓ MOL2 SDF SMILES Flexibase

37075253

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)	4.41	9.73	-34.04	2	1	1	17	258.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	8.83	-2.4	1	1	0	12	257.402	5	↓ MOL2 SDF SMILES Flexibase

37075255

Analogs

37128780
39711890
39711892
10435903
10435902

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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)	4.41	9.94	-33.63	2	1	1	17	258.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	9.04	-2.62	1	1	0	12	257.402	5	↓ MOL2 SDF SMILES Flexibase

37075257

Analogs

37128780
39711890
39711892
10435903
10435902

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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)	4.41	10	-34.16	2	1	1	17	258.41	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	8.83	-3.09	1	1	0	12	257.402	5	↓ MOL2 SDF SMILES Flexibase

70091074

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)	4.78	10.27	-33.64	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	9.36	-2.63	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

70091075

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)	4.78	10.38	-33.93	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	9.4	-2.3	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

70091076

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)	4.78	10.43	-34.03	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	9.37	-3.24	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

70091077

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)	4.78	10.47	-33.44	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	9.58	-2.86	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

41204366

Analogs

41204368
41204370
41204372
37075209
37075210

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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)	5.20	11.35	-33.78	2	1	1	17	286.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.45	-2.59	1	1	0	12	285.456	6	↓ MOL2 SDF SMILES Flexibase

41204368

Analogs

41204370
41204372
41204366
37075209
37075210

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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)	5.20	11.45	-34.08	2	1	1	17	286.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.48	-2.24	1	1	0	12	285.456	6	↓ MOL2 SDF SMILES Flexibase

41204370

Analogs

41204372
41204366
41204368
37075209
37075210

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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)	5.20	11.62	-33.94	2	1	1	17	286.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.44	-3.16	1	1	0	12	285.456	6	↓ MOL2 SDF SMILES Flexibase

41204372

Analogs

41204366
41204368
41204370
37075209
37075210

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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)	5.20	11.56	-33.49	2	1	1	17	286.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	10.66	-2.69	1	1	0	12	285.456	6	↓ MOL2 SDF SMILES Flexibase

70205847

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)	5.26	10.6	-45.15	2	1	1	17	357.724	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	9.55	-2.71	1	1	0	12	356.716	5	↓ MOL2 SDF SMILES Flexibase

37232024

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)	4.01	9.28	-43.63	2	1	1	17	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.38	-3.53	1	1	0	12	261.365	5	↓ MOL2 SDF SMILES Flexibase

37232025

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)	4.01	9.53	-43.05	2	1	1	17	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	8.52	-4.09	1	1	0	12	261.365	5	↓ MOL2 SDF SMILES Flexibase

37235176

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)	4.86	10.51	-34.28	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	9.87	-2.97	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37235178

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)	4.86	10.62	-33.68	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	10.22	-2.19	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37235180

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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)	4.86	10.41	-34.01	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	9.73	-2.27	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37235182

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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)	4.86	10.68	-34.13	2	1	1	17	272.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	10.29	-2.13	1	1	0	12	271.429	5	↓ MOL2 SDF SMILES Flexibase

37235255

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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)	4.46	9.13	-36.66	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase

37235257

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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)	4.46	9.02	-36.81	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase

37235259

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)	4.46	9.23	-36.52	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase

37235261

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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)	4.46	9.3	-36.61	2	2	1	26	288.436	6	↓ MOL2 SDF SMILES Flexibase

37235263

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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)	5.08	10.36	-38	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	9.38	-2.05	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37235265

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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)	5.08	10.24	-38.21	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	9.35	-2.69	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37235267

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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)	5.08	10.46	-37.88	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	9.56	-2.84	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37235269

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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)	5.08	10.52	-37.95	2	1	1	17	292.855	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	9.35	-3.37	1	1	0	12	291.847	5	↓ MOL2 SDF SMILES Flexibase

37235464

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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)	4.57	9.9	-38.92	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	8.93	-2.6	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

37235466

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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)	4.57	9.79	-39.18	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	8.88	-3.28	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

37235468

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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)	4.57	10	-38.81	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	9.1	-3.54	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

37235470

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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)	4.57	10.07	-38.88	2	1	1	17	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	8.89	-4.01	1	1	0	12	275.392	5	↓ MOL2 SDF SMILES Flexibase

37284597

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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)	5.66	11.14	-37.97	2	1	1	17	306.882	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.66	10.49	-2.75	1	1	0	12	305.874	5	↓ MOL2 SDF SMILES Flexibase

37284598

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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)	5.66	11.25	-37.18	2	1	1	17	306.882	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.66	10.84	-2.07	1	1	0	12	305.874	5	↓ MOL2 SDF SMILES Flexibase

37284599

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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)	5.66	11.03	-37.68	2	1	1	17	306.882	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.66	10.35	-2.05	1	1	0	12	305.874	5	↓ MOL2 SDF SMILES Flexibase

37284600

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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)	5.66	11.31	-37.63	2	1	1	17	306.882	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.66	10.92	-1.8	1	1	0	12	305.874	5	↓ MOL2 SDF SMILES Flexibase

37284637

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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)	5.27	9.76	-40.36	2	2	1	26	322.881	6	↓ MOL2 SDF SMILES Flexibase

37284638

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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)	5.27	9.65	-40.56	2	2	1	26	322.881	6	↓ MOL2 SDF SMILES Flexibase

37284639

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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)	5.27	9.86	-40.13	2	2	1	26	322.881	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135380
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 = 135380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135380&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": "135380"        

    });
</script>

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