ZINC 12

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ZINC Item

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35016684

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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)	3.14	8.3	-11.71	2	5	0	60	320.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	7.23	-37.02	1	5	-1	66	319.406	6	↓ MOL2 SDF SMILES Flexibase

35016729

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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	8.75	-16.7	2	7	0	96	321.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	7.67	-38.58	1	7	-1	103	320.35	5	↓ MOL2 SDF SMILES Flexibase

35017006

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35017008

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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)	2.28	5.6	-12.39	3	5	0	71	324.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.5	-35.68	2	5	-1	77	323.369	5	↓ MOL2 SDF SMILES Flexibase

35017008

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35017006

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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)	2.28	5.6	-12.4	3	5	0	71	324.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.5	-35.68	2	5	-1	77	323.369	5	↓ MOL2 SDF SMILES Flexibase

35017026

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35017028

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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)	2.12	4.89	-12.25	3	6	0	80	336.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	3.79	-38.15	2	6	-1	86	335.405	6	↓ MOL2 SDF SMILES Flexibase

35017028

Analogs

35017026

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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)	2.12	4.89	-11.89	3	6	0	80	336.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	3.79	-37.77	2	6	-1	86	335.405	6	↓ MOL2 SDF SMILES Flexibase

35017034

Analogs

35017036

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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	5.83	-11.7	3	6	0	80	350.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.7	-37.75	2	6	-1	86	349.432	7	↓ MOL2 SDF SMILES Flexibase

35017036

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35017034

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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	5.79	-12.03	3	6	0	80	350.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.72	-38.17	2	6	-1	86	349.432	7	↓ MOL2 SDF SMILES Flexibase

35017038

Analogs

35017040

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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)	2.21	5.93	-11.86	3	6	0	74	349.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	4.81	-36.93	2	6	-1	80	348.448	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.7	-83.52	4	6	0	75	350.464	7	↓ MOL2 SDF SMILES Flexibase

35017040

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35017038

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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)	2.21	5.93	-11.88	3	6	0	74	349.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	4.81	-36.95	2	6	-1	80	348.448	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.7	-83.5	4	6	0	75	350.464	7	↓ MOL2 SDF SMILES Flexibase

35017120

Analogs

35017122

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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)	2.77	6.04	-11.84	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.94	-35.8	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017122

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35017120

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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)	2.77	6.04	-11.58	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.94	-35.57	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017124

Analogs

35017126

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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	6.25	-17.31	3	8	0	116	351.384	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.15	-40.27	2	8	-1	123	350.376	6	↓ MOL2 SDF SMILES Flexibase

35017126

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35017124

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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	6.25	-16.75	3	8	0	116	351.384	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.15	-39.59	2	8	-1	123	350.376	6	↓ MOL2 SDF SMILES Flexibase

35017135

Analogs

35017137

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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)	2.79	6.05	-11.76	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.95	-35.16	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017137

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35017135

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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)	2.79	6.05	-11.74	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.95	-35.17	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017143

Analogs

35017145
35017257
35017260

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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)	2.94	6.87	-11.08	3	5	0	71	334.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.74	-35.98	2	5	-1	77	333.433	5	↓ MOL2 SDF SMILES Flexibase

35017145

Analogs

35017257
35017260
35017143

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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)	2.94	6.83	-11.02	3	5	0	71	334.441	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.76	-35.93	2	5	-1	77	333.433	5	↓ MOL2 SDF SMILES Flexibase

35017147

Analogs

35017149

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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	6.55	-12.86	3	5	0	71	374.384	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.45	-36.64	2	5	-1	77	373.376	6	↓ MOL2 SDF SMILES Flexibase

35017149

Analogs

35017147

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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	6.55	-12.51	3	5	0	71	374.384	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.45	-36.25	2	5	-1	77	373.376	6	↓ MOL2 SDF SMILES Flexibase

35017151

Analogs

35017153

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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	5.59	-11.83	3	5	0	71	342.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.48	-38.06	2	5	-1	77	341.359	5	↓ MOL2 SDF SMILES Flexibase

35017153

Analogs

35017151

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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	5.59	-11.81	3	5	0	71	342.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.48	-38.09	2	5	-1	77	341.359	5	↓ MOL2 SDF SMILES Flexibase

35017159

Analogs

35017161

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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)	2.74	5.95	-11.65	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.85	-37.06	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017161

Analogs

35017159

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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)	2.74	5.95	-11.14	3	5	0	71	340.832	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	4.85	-36.48	2	5	-1	77	339.824	5	↓ MOL2 SDF SMILES Flexibase

35017163

Analogs

35017165

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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)	3.40	6.5	-12.95	3	5	0	71	375.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.4	-35.78	2	5	-1	77	374.269	5	↓ MOL2 SDF SMILES Flexibase

35017165

Analogs

35017163

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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)	3.40	6.5	-12.69	3	5	0	71	375.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.4	-35.47	2	5	-1	77	374.269	5	↓ MOL2 SDF SMILES Flexibase

35017167

Analogs

35017169

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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)	3.40	6.46	-11.9	3	5	0	71	375.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.36	-35.92	2	5	-1	77	374.269	5	↓ MOL2 SDF SMILES Flexibase

35017169

Analogs

35017167

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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)	3.40	6.46	-11.41	3	5	0	71	375.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.36	-35.37	2	5	-1	77	374.269	5	↓ MOL2 SDF SMILES Flexibase

35017175

Analogs

35017177

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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)	2.55	6.56	-12.43	3	5	0	71	352.481	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.45	-36.41	2	5	-1	77	351.473	6	↓ MOL2 SDF SMILES Flexibase

35017177

Analogs

35017175

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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)	2.55	6.56	-12.44	3	5	0	71	352.481	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.45	-36.53	2	5	-1	77	351.473	6	↓ MOL2 SDF SMILES Flexibase

35017192

Analogs

35017195

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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)	3.61	10.97	-12.83	2	7	0	86	412.895	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	9.89	-35.72	1	7	-1	92	411.887	9	↓ MOL2 SDF SMILES Flexibase

35017195

Analogs

35017192

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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)	3.61	10.96	-12.5	2	7	0	86	412.895	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	9.87	-35.4	1	7	-1	92	411.887	9	↓ MOL2 SDF SMILES Flexibase

35017210

Analogs

35017213

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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	5.66	-10.59	3	5	0	71	360.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	4.55	-35.22	2	5	-1	77	359.349	5	↓ MOL2 SDF SMILES Flexibase

35017213

Analogs

35017210

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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	5.66	-10.59	3	5	0	71	360.357	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	4.55	-35.19	2	5	-1	77	359.349	5	↓ MOL2 SDF SMILES Flexibase

35017215

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35017218

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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)	2.68	6.46	-14.52	3	8	0	116	385.829	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.37	-40.62	2	8	-1	123	384.821	6	↓ MOL2 SDF SMILES Flexibase

35017218

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35017215

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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)	2.68	6.46	-13.64	3	8	0	116	385.829	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	5.37	-39.54	2	8	-1	123	384.821	6	↓ MOL2 SDF SMILES Flexibase

35017220

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35017222

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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)	2.65	6.26	-12.62	3	5	0	71	338.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.13	-36.62	2	5	-1	77	337.396	5	↓ MOL2 SDF SMILES Flexibase

35017222

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35017220

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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)	2.65	6.22	-12.28	3	5	0	71	338.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.14	-36.21	2	5	-1	77	337.396	5	↓ MOL2 SDF SMILES Flexibase

35017224

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35017225

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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	5.4	-11.97	3	6	0	80	370.858	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.3	-37.14	2	6	-1	86	369.85	6	↓ MOL2 SDF SMILES Flexibase

35017225

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35017224

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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	5.4	-11.84	3	6	0	80	370.858	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	4.3	-37	2	6	-1	86	369.85	6	↓ MOL2 SDF SMILES Flexibase

35017228

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35017230

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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	5.67	-12.39	3	5	0	71	342.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.57	-35.23	2	5	-1	77	341.359	5	↓ MOL2 SDF SMILES Flexibase

35017230

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35017228

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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	5.67	-12.39	3	5	0	71	342.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.57	-35.26	2	5	-1	77	341.359	5	↓ MOL2 SDF SMILES Flexibase

35017232

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35017234

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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)	2.88	6.02	-12.42	3	5	0	71	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.91	-36.36	2	5	-1	77	357.814	5	↓ MOL2 SDF SMILES Flexibase

35017234

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35017232

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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)	2.88	6.02	-11.91	3	5	0	71	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.91	-35.7	2	5	-1	77	357.814	5	↓ MOL2 SDF SMILES Flexibase

35017236

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35017238

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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)	2.86	5.98	-11.38	3	5	0	71	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.88	-37.5	2	5	-1	77	357.814	5	↓ MOL2 SDF SMILES Flexibase

35017238

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35017236

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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)	2.86	5.98	-11.45	3	5	0	71	358.822	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.88	-37.6	2	5	-1	77	357.814	5	↓ MOL2 SDF SMILES Flexibase

35017240

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35017242

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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)	2.55	5.78	-12.62	3	6	0	80	350.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.64	-36.77	2	6	-1	86	349.432	7	↓ MOL2 SDF SMILES Flexibase

35017242

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35017240

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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)	2.55	5.73	-12.54	3	6	0	80	350.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.66	-36.7	2	6	-1	86	349.432	7	↓ MOL2 SDF SMILES Flexibase

35017253

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35017255

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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	6.24	-11.06	3	5	0	71	320.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	5.1	-35.76	2	5	-1	77	319.406	5	↓ MOL2 SDF SMILES Flexibase

35017255

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35017253

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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	6.19	-10.99	3	5	0	71	320.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	5.11	-35.81	2	5	-1	77	319.406	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14776
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 = 14776 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14776&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": "14776"        

    });
</script>

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