ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

196

Analogs

155531
1717763
6519604

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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)	2.47	8.42	-41.55	2	4	1	51	292.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.71	-8.22	-18.23	6	11	0	175	424.443	8	↓ MOL2 SDF SMILES Flexibase

61703403

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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)	3.85	5.16	-3.51	1	2	0	29	260.255	4	↓ MOL2 SDF SMILES Flexibase

61703404

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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)	3.85	5.32	-3.26	1	2	0	29	260.255	4	↓ MOL2 SDF SMILES Flexibase

61703647

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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	5.61	-49.61	3	2	1	37	260.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.29	-2.49	2	2	0	35	259.271	4	↓ MOL2 SDF SMILES Flexibase

61703648

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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	5.52	-49.86	3	2	1	37	260.279	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	5.3	-2.22	2	2	0	35	259.271	4	↓ MOL2 SDF SMILES Flexibase

61703649

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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	7.31	-43.2	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	6.26	-1.94	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase

61703650

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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	7.26	-43.36	2	2	1	26	274.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	6.81	-1.68	1	2	0	21	273.298	5	↓ MOL2 SDF SMILES Flexibase

61703651

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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	8.15	-41.34	2	2	1	26	288.333	6	↓ MOL2 SDF SMILES Flexibase

61703652

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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	8.11	-41.41	2	2	1	26	288.333	6	↓ MOL2 SDF SMILES Flexibase

35498895

Analogs

35498896
35498663
35498665
35498666
35498668

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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)	4.26	8.37	-40.22	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

35498896

Analogs

35498663
35498665
35498666
35498668
35498895

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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)	4.26	8.35	-40.16	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

35499347

Analogs

35499349
35499072
35499076
35499077
35499074

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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	7.16	-37.83	2	2	1	26	238.326	4	↓ MOL2 SDF SMILES Flexibase

35499349

Analogs

35499072
35499076
35499077
35499347
35499074

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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	7.11	-38.22	2	2	1	26	238.326	4	↓ MOL2 SDF SMILES Flexibase

35500830

Analogs

35500831

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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)	4.60	8.66	-43.3	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	7.49	-3.95	1	3	0	30	356.304	7	↓ MOL2 SDF SMILES Flexibase

35500831

Analogs

35500830

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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)	4.60	8.76	-42.97	2	3	1	35	357.312	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	8.19	-4.22	1	3	0	30	356.304	7	↓ MOL2 SDF SMILES Flexibase

35501088

Analogs

35501089

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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)	4.47	8.57	-43.52	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

35501089

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35501088

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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)	4.47	8.67	-43.26	2	3	1	35	312.861	7	↓ MOL2 SDF SMILES Flexibase

35501286

Analogs

35501287
35501222
35501223
35501224
35501225

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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)	3.72	7	-43.2	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase

35501287

Analogs

35501222
35501223
35501224
35501225
35501286

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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)	3.72	7.1	-37.53	2	3	1	35	284.807	5	↓ MOL2 SDF SMILES Flexibase

35501629

Analogs

35501630
35501576
35501577

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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)	4.75	8.48	-45.42	2	1	1	17	259.2	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	7.43	-2.11	1	1	0	12	258.192	3	↓ MOL2 SDF SMILES Flexibase

35501630

Analogs

35501576
35501577
35501629

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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)	4.75	8.44	-45.55	2	1	1	17	259.2	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	7.99	-1.68	1	1	0	12	258.192	3	↓ MOL2 SDF SMILES Flexibase

35501995

Analogs

35501996
35501857
35501858
35501859
35501860

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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)	4.75	8.31	-38.28	2	1	1	17	259.2	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	7.8	-1.15	1	1	0	12	258.192	3	↓ MOL2 SDF SMILES Flexibase

35501996

Analogs

35501857
35501858
35501859
35501860
35501943

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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)	4.75	8.41	-33.89	2	1	1	17	259.2	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	6.74	-0.9	1	1	0	12	258.192	3	↓ MOL2 SDF SMILES Flexibase

71494913

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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)	4.71	9.07	-1.59	0	0	0	0	239.156	2	↓ MOL2 SDF SMILES Flexibase

71494914

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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)	3.42	5.59	-3.24	1	1	0	20	176.259	2	↓ MOL2 SDF SMILES Flexibase

71494916

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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)	2.95	6.31	-2.22	2	1	0	26	175.275	2	↓ MOL2 SDF SMILES Flexibase

71494918

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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	5.59	-3.27	1	1	0	20	176.259	2	↓ MOL2 SDF SMILES Flexibase

71520322

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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)	2.41	7.8	-43	3	1	1	28	218.364	2	↓ MOL2 SDF SMILES Flexibase

71520323

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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)	2.41	7.61	-42.8	3	1	1	28	218.364	2	↓ MOL2 SDF SMILES Flexibase

52898141

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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)	3.58	7.17	-39.42	2	1	1	17	208.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.4	-2.57	1	1	0	12	207.292	3	↓ MOL2 SDF SMILES Flexibase

52898142

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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)	3.58	7.3	-39.2	2	1	1	17	208.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.23	-2.51	1	1	0	12	207.292	3	↓ MOL2 SDF SMILES Flexibase

52898144

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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)	3.95	8.09	-37.27	2	1	1	17	222.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.06	-2.12	1	1	0	12	221.319	4	↓ MOL2 SDF SMILES Flexibase

52898146

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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)	3.95	8.14	-37.15	2	1	1	17	222.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	7.14	-2.56	1	1	0	12	221.319	4	↓ MOL2 SDF SMILES Flexibase

52898147

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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	8.85	-38	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

52898150

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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	8.89	-37.88	2	1	1	17	236.354	5	↓ MOL2 SDF SMILES Flexibase

71560207

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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)	4.11	8.42	-45.77	3	1	1	28	246.418	4	↓ MOL2 SDF SMILES Flexibase

71560211

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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)	4.27	9.1	-45.85	3	1	1	28	246.418	6	↓ MOL2 SDF SMILES Flexibase

71560213

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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)	4.83	9.16	-43	3	1	1	28	246.418	6	↓ MOL2 SDF SMILES Flexibase

71560214

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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)	4.83	9.17	-42.98	3	1	1	28	246.418	6	↓ MOL2 SDF SMILES Flexibase

71562296

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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)	3.34	7.12	-47.61	3	2	1	37	248.39	6	↓ MOL2 SDF SMILES Flexibase

71562298

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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)	3.90	7.18	-45.67	3	2	1	37	248.39	6	↓ MOL2 SDF SMILES Flexibase

71562299

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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)	3.90	7.19	-45.73	3	2	1	37	248.39	6	↓ MOL2 SDF SMILES Flexibase

71562311

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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)	2.70	7.62	-46.23	3	2	1	37	248.39	6	↓ MOL2 SDF SMILES Flexibase

71562312

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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)	2.70	7.53	-46.42	3	2	1	37	248.39	6	↓ MOL2 SDF SMILES Flexibase

71586677

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41231256

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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)	4.71	11.53	-47.74	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	9.75	-5.37	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586692

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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)	3.19	11.6	-46.32	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.62	-5.91	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71586693

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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)	3.19	11.6	-45.82	0	2	-1	40	259.369	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.61	-5.76	1	2	0	37	260.377	6	↓ MOL2 SDF SMILES Flexibase

71588015

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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)	3.58	7.82	-47.31	3	2	1	37	262.417	6	↓ MOL2 SDF SMILES Flexibase

71588017

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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)	4.15	7.88	-45.46	3	2	1	37	262.417	6	↓ MOL2 SDF SMILES Flexibase

71588018

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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)	4.15	7.89	-45.47	3	2	1	37	262.417	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 162
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 = 162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=162&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": "162"        

    });
</script>

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