ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41194092

Analogs

41194094
41194095
41194097
41061108
41061109

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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)	2.15	5.05	-35.39	2	3	1	39	255.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.23	-3.95	1	3	0	34	254.399	5	↓ MOL2 SDF SMILES Flexibase

41194094

Analogs

41194095
41194097
41194092
41061108
41061109

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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)	2.15	5.24	-38.65	2	3	1	39	255.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.03	-6.05	1	3	0	34	254.399	5	↓ MOL2 SDF SMILES Flexibase

41194095

Analogs

41194097
41194092
41194094
41061108
41061109

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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)	2.15	5.25	-39.03	2	3	1	39	255.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.09	-5.79	1	3	0	34	254.399	5	↓ MOL2 SDF SMILES Flexibase

41194097

Analogs

41194092
41194094
41194095
41061108
41061109

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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)	2.15	5.09	-36.28	2	3	1	39	255.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	3.88	-5.7	1	3	0	34	254.399	5	↓ MOL2 SDF SMILES Flexibase

41194506

Analogs

41194509
41194512
41194515
41190446
41190449

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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)	2.72	5.76	-38.15	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.86	-4.72	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194509

Analogs

41194515
41190446
41190449
41190452
41190455

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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)	2.72	5.49	-40.1	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.28	-6.08	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194512

Analogs

41194515
41190446
41190449
41190452
41190455

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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)	2.72	5.78	-40.06	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.38	-5.31	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194515

Analogs

41190446
41190449
41190452
41190455
41194506

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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)	2.72	5.79	-38.47	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	4.64	-5.2	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194917

Analogs

41194920
41194923
41194926
41195201
41195204

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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)	2.99	5.56	-38.75	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.66	-4.21	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194920

Analogs

41194923
41194926
41195201
41195204
41195207

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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)	2.99	5.29	-40.32	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.08	-5.41	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194923

Analogs

41194926
41195201
41195204
41195207
41195210

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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)	2.99	5.58	-40.52	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.17	-4.85	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41194926

Analogs

41195201
41195204
41195207
41195210
41194917

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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)	2.99	5.59	-39.05	2	3	1	39	269.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	4.44	-4.59	1	3	0	34	268.426	6	↓ MOL2 SDF SMILES Flexibase

41195201

Analogs

41195204
41195207
41195210
41194917
41194920

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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)	3.65	6.12	-38.52	2	3	1	39	283.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	5.22	-3.85	1	3	0	34	282.453	6	↓ MOL2 SDF SMILES Flexibase

41195204

Analogs

41195207
41195210
41194917
41194920
41194923

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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)	3.65	5.85	-40.13	2	3	1	39	283.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	4.63	-5.05	1	3	0	34	282.453	6	↓ MOL2 SDF SMILES Flexibase

41195207

Analogs

41195210
41194917
41194920
41194923
41194926

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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)	3.65	6.13	-40.34	2	3	1	39	283.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	4.73	-4.45	1	3	0	34	282.453	6	↓ MOL2 SDF SMILES Flexibase

41195210

Analogs

41194917
41194920
41194923
41194926
41195201

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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)	3.65	6.14	-38.86	2	3	1	39	283.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	5	-4.25	1	3	0	34	282.453	6	↓ MOL2 SDF SMILES Flexibase

41196606

Analogs

41196608
41196610
41196612

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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)	1.95	4.83	-32.71	2	3	1	39	255.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.77	-5.4	1	3	0	34	254.399	4	↓ MOL2 SDF SMILES Flexibase

41196608

Analogs

41196610
41196612
41196606

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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)	1.95	4.99	-35.41	2	3	1	39	255.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.95	-5.63	1	3	0	34	254.399	4	↓ MOL2 SDF SMILES Flexibase

41196610

Analogs

41196612
41196606
41196608

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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)	1.95	5.05	-36.63	2	3	1	39	255.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.06	-6.89	1	3	0	34	254.399	4	↓ MOL2 SDF SMILES Flexibase

41196612

Analogs

41196606
41196608
41196610

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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)	1.95	4.93	-34.87	2	3	1	39	255.407	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.98	-4.6	1	3	0	34	254.399	4	↓ MOL2 SDF SMILES Flexibase

41196930

Analogs

41196932
41196934
41196936

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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)	2.52	5.46	-39.11	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.54	-5.5	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41196932

Analogs

41196934
41196936
41196930

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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)	2.52	5.44	-37.45	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.65	-4.78	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41196934

Analogs

41196936
41196930
41196932

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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)	2.52	5.54	-37.01	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.56	-6.44	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41196936

Analogs

41196930
41196932
41196934

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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)	2.52	5.62	-35.73	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	4.54	-4.15	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41197226

Analogs

41197228
41197230
41197232
41197487
41197489

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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	5.32	-36.3	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	4.28	-6.11	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41197228

Analogs

41197230
41197232
41197487
41197489
41197491

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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	5.04	-37.42	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	4.31	-4.27	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41197230

Analogs

41197232
41197487
41197489
41197491
41197493

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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	5.34	-39.36	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	4.12	-6.02	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41197232

Analogs

41197487
41197489
41197491
41197493
41197228

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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	5.21	-37.54	2	3	1	39	269.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	4.49	-4.07	1	3	0	34	268.426	5	↓ MOL2 SDF SMILES Flexibase

41197487

Analogs

41197489
41197491
41197493
41197228
41197230

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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	5.89	-36.22	2	3	1	39	283.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	4.95	-3.56	1	3	0	34	282.453	5	↓ MOL2 SDF SMILES Flexibase

41197489

Analogs

41197491
41197493
41197228
41197230
41197232

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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	5.6	-37.18	2	3	1	39	283.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	4.94	-5.06	1	3	0	34	282.453	5	↓ MOL2 SDF SMILES Flexibase

41197491

Analogs

41197493
41197228
41197230
41197232
41197487

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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	5.89	-39.26	2	3	1	39	283.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	4.67	-4.42	1	3	0	34	282.453	5	↓ MOL2 SDF SMILES Flexibase

41197493

Analogs

41197228
41197230
41197232
41197487
41197489

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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	5.76	-37.38	2	3	1	39	283.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	4.92	-4.13	1	3	0	34	282.453	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520755
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 = 520755 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520755&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": "520755"        

    });
</script>

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