ZINC 12

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ZINC Item

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36642147

Analogs

36642178

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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)	3.43	8.93	-53.16	1	6	1	63	378.481	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.42	-14.09	0	6	0	62	377.473	5	↓ MOL2 SDF SMILES Flexibase

36642178

Analogs

36642147

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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)	4.18	10.33	-50.26	1	6	1	63	406.535	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.96	-11.79	0	6	0	62	405.527	7	↓ MOL2 SDF SMILES Flexibase

36642209

Analogs

36642239
36649382

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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)	3.47	8.29	-47.79	1	7	1	73	408.507	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	5.71	-14.31	0	7	0	71	407.499	6	↓ MOL2 SDF SMILES Flexibase

36642239

Analogs

36649382
36642209

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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)	4.22	9.63	-51.05	1	7	1	73	436.561	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.24	-12.01	0	7	0	71	435.553	8	↓ MOL2 SDF SMILES Flexibase

36642269

Analogs

36642299

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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)	3.84	9.24	-47.74	1	7	1	73	422.534	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.77	-12.31	0	7	0	71	421.526	7	↓ MOL2 SDF SMILES Flexibase

36642299

Analogs

36642269

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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)	4.59	10.55	-50.97	1	7	1	73	450.588	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	8.17	-11.83	0	7	0	71	449.58	9	↓ MOL2 SDF SMILES Flexibase

36642329

Analogs

36642359

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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)	4.09	9.51	-46.46	1	6	1	63	412.926	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	6.94	-11.78	0	6	0	62	411.918	5	↓ MOL2 SDF SMILES Flexibase

36642359

Analogs

36642329

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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)	4.84	10.9	-43.24	1	6	1	63	440.98	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	7.76	-11.53	0	6	0	62	439.972	7	↓ MOL2 SDF SMILES Flexibase

36642389

Analogs

36642419

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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)	3.57	9	-54.42	1	6	1	63	396.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	6.6	-10.26	0	6	0	62	395.463	5	↓ MOL2 SDF SMILES Flexibase

36642419

Analogs

36642389

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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	10.46	-43.95	1	6	1	63	424.525	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.33	-11.81	0	6	0	62	423.517	7	↓ MOL2 SDF SMILES Flexibase

36642449

Analogs

36642476

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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)	4.22	9.53	-53.73	1	6	1	63	457.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.14	-9.89	0	6	0	62	456.369	5	↓ MOL2 SDF SMILES Flexibase

36642476

Analogs

36642449

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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)	4.97	10.95	-50.49	1	6	1	63	485.431	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	7.86	-11.31	0	6	0	62	484.423	7	↓ MOL2 SDF SMILES Flexibase

36642504

Analogs

36642534
40165875

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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)	3.82	9.25	-65.72	1	7	1	73	422.534	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.84	-22.04	0	7	0	71	421.526	7	↓ MOL2 SDF SMILES Flexibase

36642534

Analogs

40165875
36642504

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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)	4.57	10.76	-61.78	1	7	1	73	450.588	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.57	7.6	-22.02	0	7	0	71	449.58	9	↓ MOL2 SDF SMILES Flexibase

36642564

Analogs

36642594

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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)	3.55	9	-51.05	1	6	1	63	396.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.49	-15.37	0	6	0	62	395.463	5	↓ MOL2 SDF SMILES Flexibase

36642594

Analogs

36642564

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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)	4.30	10.4	-48.32	1	6	1	63	424.525	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.18	-14.12	0	6	0	62	423.517	7	↓ MOL2 SDF SMILES Flexibase

36642624

Analogs

36642654

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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)	3.66	9.07	-50.72	1	6	1	63	414.461	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.67	-9.94	0	6	0	62	413.453	5	↓ MOL2 SDF SMILES Flexibase

36642654

Analogs

36642624

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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)	4.42	10.53	-40.72	1	6	1	63	442.515	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	8.1	-9.47	0	6	0	62	441.507	7	↓ MOL2 SDF SMILES Flexibase

36642684

Analogs

36642714

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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)	4.23	10.23	-52.86	1	6	1	63	406.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	7.86	-12.27	0	6	0	62	405.527	5	↓ MOL2 SDF SMILES Flexibase

36642714

Analogs

36642684

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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)	4.99	11.69	-42.18	1	6	1	63	434.589	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	9.26	-11.79	0	6	0	62	433.581	7	↓ MOL2 SDF SMILES Flexibase

36642744

Analogs

36642774

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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)	4.23	10.56	-52.77	1	6	1	63	406.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.08	-15.18	0	6	0	62	405.527	5	↓ MOL2 SDF SMILES Flexibase

36642774

Analogs

36642744

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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)	4.99	11.89	-57.5	1	6	1	63	434.589	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	8.75	-17.3	0	6	0	62	433.581	7	↓ MOL2 SDF SMILES Flexibase

36642804

Analogs

36642834

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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)	3.45	7.47	-54.93	1	8	1	82	438.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	4.97	-18.52	0	8	0	81	437.525	7	↓ MOL2 SDF SMILES Flexibase

36642834

Analogs

36642804

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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	8.89	-51.59	1	8	1	82	466.587	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	6.52	-15.96	0	8	0	81	465.579	9	↓ MOL2 SDF SMILES Flexibase

36642862

Analogs

36642892

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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)	3.84	8.86	-52.33	1	7	1	73	422.534	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.5	-14.95	0	7	0	71	421.526	6	↓ MOL2 SDF SMILES Flexibase

36642892

Analogs

36642862

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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)	4.59	10.32	-41.87	1	7	1	73	450.588	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	7.19	-15.95	0	7	0	71	449.58	8	↓ MOL2 SDF SMILES Flexibase

36642922

Analogs

36642953

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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	10.41	-51.34	1	6	1	63	426.953	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.84	-16.2	0	6	0	62	425.945	5	↓ MOL2 SDF SMILES Flexibase

36642953

Analogs

36642922

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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)	5.22	11.75	-55.93	1	6	1	63	455.007	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.1	-11.84	0	6	0	62	453.999	7	↓ MOL2 SDF SMILES Flexibase

36642983

Analogs

36643013

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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)	4.23	10.45	-53.13	1	6	1	63	406.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	7.89	-17.78	0	6	0	62	405.527	5	↓ MOL2 SDF SMILES Flexibase

36643013

Analogs

36642983

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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)	4.99	11.85	-49.63	1	6	1	63	434.589	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	8.65	-17.71	0	6	0	62	433.581	7	↓ MOL2 SDF SMILES Flexibase

36643043

Analogs

36643074

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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	10.33	-54.44	1	6	1	63	426.953	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.76	-16.35	0	6	0	62	425.945	5	↓ MOL2 SDF SMILES Flexibase

36643074

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36643043

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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)	5.22	11.73	-51.16	1	6	1	63	455.007	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	9.26	-13.81	0	6	0	62	453.999	7	↓ MOL2 SDF SMILES Flexibase

36643104

Analogs

36643134

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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)	4.07	8.83	-63.16	1	7	1	73	442.952	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	6.47	-17.64	0	7	0	71	441.944	6	↓ MOL2 SDF SMILES Flexibase

36643134

Analogs

36643104

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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)	4.82	10.32	-59.52	1	7	1	73	471.006	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	7.17	-19.77	0	7	0	71	469.998	8	↓ MOL2 SDF SMILES Flexibase

23042179

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33809111
33809152
39867839
39867840
40165872

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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)	4.22	9.23	-17.09	0	5	0	59	362.458	3	↓ MOL2 SDF SMILES Flexibase

55428481

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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)	2.80	6.06	-23.94	2	7	0	97	391.456	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107880
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 = 107880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107880&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": "107880"        

    });
</script>

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