ZINC 12

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)	3.30	7.76	-33.62	2	3	1	26	325.523	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	5.35	-4.74	1	3	0	24	324.515	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	8.98	-107.49	3	3	2	30	326.531	10	↓ MOL2 SDF SMILES Flexibase

61377489

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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)	3.30	7.83	-32.6	2	3	1	26	325.523	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	5.48	-4.28	1	3	0	24	324.515	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	8.96	-103.12	3	3	2	30	326.531	10	↓ MOL2 SDF SMILES Flexibase

63099630

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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)	4.48	7.85	-3.93	1	1	0	12	305.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	8.97	-41.06	2	1	1	17	306.398	7	↓ MOL2 SDF SMILES Flexibase

63099631

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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)	4.48	7.79	-3.88	1	1	0	12	305.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	8.99	-37.99	2	1	1	17	306.398	7	↓ MOL2 SDF SMILES Flexibase

70117428

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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)	4.25	8.12	-2.99	1	1	0	12	275.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	8.85	-30.5	2	1	1	17	276.45	5	↓ MOL2 SDF SMILES Flexibase

70117429

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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)	4.25	8.18	-3.2	1	1	0	12	275.442	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	8.92	-27.8	2	1	1	17	276.45	5	↓ MOL2 SDF SMILES Flexibase

37180278

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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)	2.73	4.64	-4.13	1	1	0	20	210.323	3	↓ MOL2 SDF SMILES Flexibase

37180280

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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)	2.73	4.64	-4.15	1	1	0	20	210.323	3	↓ MOL2 SDF SMILES Flexibase

37184008

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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)	2.01	4.06	-36.84	4	3	1	60	267.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	2.94	-8.62	3	3	0	55	266.391	6	↓ MOL2 SDF SMILES Flexibase

37184009

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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)	2.01	4.08	-36.3	4	3	1	60	267.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	2.88	-9.82	3	3	0	55	266.391	6	↓ MOL2 SDF SMILES Flexibase

37184169

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45693378
45693381
45693384
45693387

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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)	3.31	7.93	-33.94	2	2	1	16	281.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.46	-3.07	1	2	0	15	280.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	9.13	-105.91	3	2	2	21	282.478	7	↓ MOL2 SDF SMILES Flexibase

37184170

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45693378
45693381
45693384
45693387

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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)	3.31	7.99	-33.47	2	2	1	16	281.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.53	-2.99	1	2	0	15	280.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	9.16	-102.08	3	2	2	21	282.478	7	↓ MOL2 SDF SMILES Flexibase

37184418

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44658028
44658033

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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)	4.16	8.59	-33.35	2	1	1	17	252.428	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.39	-2.59	1	1	0	12	251.42	6	↓ MOL2 SDF SMILES Flexibase

37184419

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45664183
45664184

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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)	4.16	8.61	-30.98	2	1	1	17	252.428	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	7.47	-2.44	1	1	0	12	251.42	6	↓ MOL2 SDF SMILES Flexibase

37184562

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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)	4.21	7.17	-3.9	1	1	0	12	291.363	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	8.3	-37.19	2	1	1	17	292.371	6	↓ MOL2 SDF SMILES Flexibase

37184563

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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)	4.21	7.1	-4.57	1	1	0	12	291.363	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	8.32	-35.61	2	1	1	17	292.371	6	↓ MOL2 SDF SMILES Flexibase

37184638

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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)	3.66	7.84	-32.79	2	1	1	17	238.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.64	-2.67	1	1	0	12	237.393	5	↓ MOL2 SDF SMILES Flexibase

37184639

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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)	3.66	7.86	-30.57	2	1	1	17	238.401	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	6.71	-2.59	1	1	0	12	237.393	5	↓ MOL2 SDF SMILES Flexibase

37184954

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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)	3.44	7.13	-3.94	1	1	0	12	247.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	8.34	-33.61	2	1	1	17	248.396	5	↓ MOL2 SDF SMILES Flexibase

37184955

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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)	3.44	7.18	-4.17	1	1	0	12	247.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	8.37	-31.86	2	1	1	17	248.396	5	↓ MOL2 SDF SMILES Flexibase

37185087

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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)	3.93	8.39	-32.72	2	1	1	17	250.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	7.18	-2.58	1	1	0	12	249.404	6	↓ MOL2 SDF SMILES Flexibase

37185088

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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)	3.93	8.41	-30.65	2	1	1	17	250.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	7.26	-2.6	1	1	0	12	249.404	6	↓ MOL2 SDF SMILES Flexibase

37186320

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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)	3.96	8.35	-31.07	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.34	-2.42	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

37186321

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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)	3.96	8.37	-28.82	2	1	1	17	252.428	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.26	-2.27	1	1	0	12	251.42	5	↓ MOL2 SDF SMILES Flexibase

37186451

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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)	3.27	6.97	-31.94	2	2	1	26	268.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.78	-3.36	1	2	0	21	267.419	7	↓ MOL2 SDF SMILES Flexibase

37186452

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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)	3.27	6.98	-30.93	2	2	1	26	268.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	5.86	-3.71	1	2	0	21	267.419	7	↓ MOL2 SDF SMILES Flexibase

37186701

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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)	4.49	9.16	-30.4	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.26	-2.16	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37186702

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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)	4.49	8.87	-30.75	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.92	-2.35	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37186703

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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)	4.49	8.91	-28.41	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.09	-2.03	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37186704

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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)	4.49	9.18	-28.2	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.18	-2.31	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37186821

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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)	4.40	9.28	-32.61	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8.1	-2.51	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37186822

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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)	4.40	9.29	-30.58	2	1	1	17	266.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	8.17	-2.4	1	1	0	12	265.447	6	↓ MOL2 SDF SMILES Flexibase

37187056

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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)	5.03	9.22	-29.52	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	8.63	-2.03	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37187057

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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)	5.03	9.81	-28.27	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	8.46	-1.91	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37187566

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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)	3.14	6.84	-6.3	1	3	0	38	281.402	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.03	-36.09	2	3	1	43	282.41	7	↓ MOL2 SDF SMILES Flexibase

37187567

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Popular Name: methyl methyl

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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)	3.14	6.91	-7.21	1	3	0	38	281.402	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.05	-35.2	2	3	1	43	282.41	7	↓ MOL2 SDF SMILES Flexibase

37188910

Analogs

44516911

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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)	5.23	10.15	-34.38	2	1	1	17	280.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	8.96	-2.46	1	1	0	12	279.474	8	↓ MOL2 SDF SMILES Flexibase

37188911

Analogs

44516911

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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)	5.23	10.17	-32.03	2	1	1	17	280.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	9.03	-2.37	1	1	0	12	279.474	8	↓ MOL2 SDF SMILES Flexibase

37195505

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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)	5.05	9.92	-31	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	9.04	-2.14	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37195506

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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)	5.05	9.63	-31.41	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	8.7	-2.21	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37195507

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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)	5.05	9.68	-29.05	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	8.87	-1.96	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37195508

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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)	5.05	9.94	-28.83	2	1	1	17	280.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	8.96	-2.19	1	1	0	12	279.474	7	↓ MOL2 SDF SMILES Flexibase

37196385

Analogs

44691730
44691731
44691733
44691734

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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)	3.60	7.6	-29.82	2	2	1	26	282.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.36	-3.65	1	2	0	21	281.446	7	↓ MOL2 SDF SMILES Flexibase

37196386

Analogs

44691730
44691731
44691733
44691734

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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)	3.60	7.56	-30.06	2	2	1	26	282.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.52	-2.99	1	2	0	21	281.446	7	↓ MOL2 SDF SMILES Flexibase

37196387

Analogs

44691730
44691731
44691733
44691734

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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)	3.60	7.58	-28.26	2	2	1	26	282.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.55	-3.58	1	2	0	21	281.446	7	↓ MOL2 SDF SMILES Flexibase

37196388

Analogs

44691730
44691731
44691733
44691734

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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)	3.60	7.63	-28.03	2	2	1	26	282.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.44	-3.3	1	2	0	21	281.446	7	↓ MOL2 SDF SMILES Flexibase

37197257

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)	4.47	10.16	-33.73	2	2	1	16	323.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	11.19	-93.1	3	2	2	21	324.559	8	↓ MOL2 SDF SMILES Flexibase

37197258

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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	10.23	-33.14	2	2	1	16	323.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	11.21	-90.16	3	2	2	21	324.559	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 41900
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 = 41900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41900&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": "41900"        

    });
</script>

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