ZINC 12

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ZINC Item

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68913255

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)	0.76	4.4	-48.19	2	3	1	37	197.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.08	-6.75	1	3	0	32	196.294	2	↓ MOL2 SDF SMILES Flexibase

68913259

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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)	0.76	4.92	-48.15	2	3	1	37	197.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.61	-6.34	1	3	0	32	196.294	2	↓ MOL2 SDF SMILES Flexibase

68913263

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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)	0.76	4.97	-47.4	2	3	1	37	197.302	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.61	-6.35	1	3	0	32	196.294	2	↓ MOL2 SDF SMILES Flexibase

55078129

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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)	1.48	3.11	-44.16	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.3	-6.18	2	4	0	50	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5	-103.39	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

55078131

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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)	1.48	3.13	-44.12	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	3.33	-6.14	2	4	0	50	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5	-104.47	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

55078134

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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)	1.48	3.11	-38.07	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.87	-4.98	2	4	0	50	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	4.96	-90.9	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

55078136

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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)	1.48	3.14	-38.01	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.9	-5	2	4	0	50	253.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5	-91.38	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

69779290

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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)	1.06	3.26	-14.73	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.51	-51.08	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase

69779292

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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)	1.06	2.87	-17.88	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.1	-53.86	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase

69779294

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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)	1.06	3.17	-16	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.47	-52.81	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase

69779296

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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)	1.06	2.88	-17.62	2	6	0	73	339.48	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.16	-55.65	3	6	1	74	340.488	6	↓ MOL2 SDF SMILES Flexibase

41654012

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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)	0.85	2.06	-55.64	4	6	1	80	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.81	-12.63	3	6	0	79	268.361	3	↓ MOL2 SDF SMILES Flexibase

41654018

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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)	0.85	2.03	-48.58	4	6	1	80	269.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	2.63	-13.75	3	6	0	79	268.361	3	↓ MOL2 SDF SMILES Flexibase

37716177

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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)	-0.37	2.23	-56.36	3	5	1	68	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	1.96	-13.39	2	5	0	67	239.319	2	↓ MOL2 SDF SMILES Flexibase

37716178

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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)	-0.37	2.3	-48.71	3	5	1	68	240.327	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.37	2.83	-14.17	2	5	0	67	239.319	2	↓ MOL2 SDF SMILES Flexibase

37814585

Analogs

49245092
35761157
36256654
36256651
36256310

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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)	-0.42	2.46	-51.58	3	6	1	77	270.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	2.63	-16.55	2	6	0	76	269.345	4	↓ MOL2 SDF SMILES Flexibase

37814586

Analogs

49245092
35761157
36256654
36256651
36256310

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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)	-0.42	2.47	-48	3	6	1	77	270.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	2.22	-12.15	2	6	0	76	269.345	4	↓ MOL2 SDF SMILES Flexibase

37815171

Analogs

19677259
19677257

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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)	1.24	4.36	-55.66	3	5	1	68	282.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.62	-9.92	2	5	0	67	281.4	4	↓ MOL2 SDF SMILES Flexibase

37815172

Analogs

19677259
19677257

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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)	1.24	4.43	-47.87	3	5	1	68	282.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.18	-11.98	2	5	0	67	281.4	4	↓ MOL2 SDF SMILES Flexibase

37819253

Analogs

19677257
19677259

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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)	-0.38	3.74	-94.29	4	6	2	73	284.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	1.35	-48.83	3	6	1	71	283.396	4	↓ MOL2 SDF SMILES Flexibase

37819254

Analogs

19677257
19677259

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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)	-0.38	3.76	-87.45	4	6	2	73	284.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	1.37	-45.09	3	6	1	71	283.396	4	↓ MOL2 SDF SMILES Flexibase

37819357

Analogs

32900299
32900300
32900297

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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)	0.92	4.16	-55.59	3	6	1	71	297.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.34	-11.51	2	6	0	70	296.415	4	↓ MOL2 SDF SMILES Flexibase

37819358

Analogs

32900299
32900300
32900297

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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)	0.92	4.19	-49.36	3	6	1	71	297.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.92	-12.89	2	6	0	70	296.415	4	↓ MOL2 SDF SMILES Flexibase

37819427

Analogs

32900299
32900298
32900297

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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)	-0.22	2.56	-50.86	3	6	1	71	269.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	2.66	-15.19	2	6	0	70	268.361	2	↓ MOL2 SDF SMILES Flexibase

37819428

Analogs

32900299
32900298
32900297

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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)	-0.22	2.62	-46.73	3	6	1	71	269.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.22	2.28	-10.72	2	6	0	70	268.361	2	↓ MOL2 SDF SMILES Flexibase

37819680

Analogs

19677301
19677303

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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)	0.52	1.5	-57.42	3	6	1	85	304.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	1.22	-13.92	2	6	0	84	303.428	5	↓ MOL2 SDF SMILES Flexibase

37819681

Analogs

19677301
19677303

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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)	0.52	1.56	-48.95	3	6	1	85	304.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.1	-14.2	2	6	0	84	303.428	5	↓ MOL2 SDF SMILES Flexibase

37821732

Analogs

19677259
19677257

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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)	1.39	3.51	-43.98	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.31	-106.76	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

37821733

Analogs

19677259
19677257

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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)	1.39	3.39	-38.17	3	4	1	51	254.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.33	-93.63	4	4	2	52	255.406	4	↓ MOL2 SDF SMILES Flexibase

37822829

Analogs

19677257
19677259

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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)	0.43	2.21	-46.62	3	4	1	51	236.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	4.47	-108.77	4	4	2	52	237.347	3	↓ MOL2 SDF SMILES Flexibase

37822830

Analogs

19677257
19677259

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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)	0.43	2.24	-40.65	3	4	1	51	236.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	4.5	-95.01	4	4	2	52	237.347	3	↓ MOL2 SDF SMILES Flexibase

37823646

Analogs

19677259
19677257

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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)	1.92	3.69	-44.44	3	4	1	51	268.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.92	-108.75	4	4	2	52	269.433	5	↓ MOL2 SDF SMILES Flexibase

37823647

Analogs

19677259
19677257

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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)	1.92	3.7	-38.28	3	4	1	51	268.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.93	-94.94	4	4	2	52	269.433	5	↓ MOL2 SDF SMILES Flexibase

37825950

Analogs

52553748
52553750
52553752
52553754
35680338

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	0.13	1.88	-49.81	3	6	1	77	270.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	4.03	-112.95	4	6	2	79	271.361	5	↓ MOL2 SDF SMILES Flexibase

37825951

Analogs

52553748
52553750
52553752
52553754
35680338

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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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)	0.13	1.91	-43.66	3	6	1	77	270.353	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	4.06	-99.01	4	6	2	79	271.361	5	↓ MOL2 SDF SMILES Flexibase

42463076

Analogs

37614349
37614348
19677259

Draw Identity 99% 90% 80% 70%

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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)	1.46	2.56	-43.89	3	4	1	51	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	4.64	-102.86	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

42463077

Analogs

37614349
37614348
19677259

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	1.46	2.61	-38.2	3	4	1	51	254.398	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	4.69	-89.84	4	4	2	52	255.406	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 254987
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 = 254987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=254987&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": "254987"        

    });
</script>

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