ZINC 12

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ZINC Item

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44825403

Analogs

25560312
25560315
25560112

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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)	3.49	7.78	-8.15	1	4	0	66	291.42	7	↓ MOL2 SDF SMILES Flexibase

44825404

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25563555
25563553

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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)	1.79	5.44	-10.27	1	4	0	66	235.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4	-39.08	0	4	-1	72	234.304	4	↓ MOL2 SDF SMILES Flexibase

44825405

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25563555
25563553

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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)	1.79	5.44	-10.26	1	4	0	66	235.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4	-39.06	0	4	-1	72	234.304	4	↓ MOL2 SDF SMILES Flexibase

44825406

Analogs

25560312
25560315

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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)	2.35	6.22	-10.22	1	4	0	66	249.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.78	-38.92	0	4	-1	72	248.331	5	↓ MOL2 SDF SMILES Flexibase

44825407

Analogs

25560312
25560315

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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)	2.35	6.22	-10.24	1	4	0	66	249.339	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.78	-38.93	0	4	-1	72	248.331	5	↓ MOL2 SDF SMILES Flexibase

44825408

Analogs

25563553
25563555
25560096

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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)	2.79	5.98	-9.48	1	4	0	66	249.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.58	-38.9	0	4	-1	72	248.331	4	↓ MOL2 SDF SMILES Flexibase

44825409

Analogs

25563553
25563555
25560096

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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)	2.79	5.98	-9.45	1	4	0	66	249.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.59	-38.92	0	4	-1	72	248.331	4	↓ MOL2 SDF SMILES Flexibase

44825412

Analogs

25559840

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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)	1.29	4.8	-14.41	1	4	0	66	221.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.48	-38.77	0	4	-1	72	220.277	3	↓ MOL2 SDF SMILES Flexibase

44825413

Analogs

25559840

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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)	1.29	4.8	-14.42	1	4	0	66	221.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.48	-38.8	0	4	-1	72	220.277	3	↓ MOL2 SDF SMILES Flexibase

47387932

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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	9.37	-7.88	1	4	0	45	295.452	6	↓ MOL2 SDF SMILES Flexibase

47388008

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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)	0.46	1.49	-17.3	3	6	0	83	268.342	5	↓ MOL2 SDF SMILES Flexibase

47388098

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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)	5.16	5	-9.59	2	4	0	54	311.354	6	↓ MOL2 SDF SMILES Flexibase

47388152

Analogs

43649719

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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)	1.45	3.26	-8.82	2	5	0	63	255.343	6	↓ MOL2 SDF SMILES Flexibase

54715550

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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)	2.11	5.72	-6.93	1	3	0	42	244.747	4	↓ MOL2 SDF SMILES Flexibase

54715551

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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)	2.11	5.73	-6.85	1	3	0	42	244.747	4	↓ MOL2 SDF SMILES Flexibase

61299057

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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)	0.84	4.57	-47.61	3	4	1	59	240.352	6	↓ MOL2 SDF SMILES Flexibase

61299058

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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)	1.73	5	-43.12	3	4	1	59	254.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.77	-6.97	2	4	0	54	253.371	5	↓ MOL2 SDF SMILES Flexibase

61318876

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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)	1.35	4.19	-45.13	3	4	1	59	240.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.96	-6.27	2	4	0	54	239.344	4	↓ MOL2 SDF SMILES Flexibase

61493375

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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)	2.36	5.79	-7.27	1	3	0	42	289.198	4	↓ MOL2 SDF SMILES Flexibase

61493377

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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)	2.36	5.79	-7.3	1	3	0	42	289.198	4	↓ MOL2 SDF SMILES Flexibase

68890670

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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)	1.23	5.16	-9.3	0	3	0	39	197.259	4	↓ MOL2 SDF SMILES Flexibase

68906091

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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)	-0.45	3.28	-42.45	3	2	1	41	183.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	2.97	-5.17	2	2	0	39	182.292	3	↓ MOL2 SDF SMILES Flexibase

68906096

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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)	-0.45	3.28	-42.5	3	2	1	41	183.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	2.99	-4.14	2	2	0	39	182.292	3	↓ MOL2 SDF SMILES Flexibase

68906113

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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)	0.11	4.05	-43.59	3	2	1	41	197.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	3.73	-5.1	2	2	0	39	196.319	4	↓ MOL2 SDF SMILES Flexibase

68906116

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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)	0.11	4.06	-43.53	3	2	1	41	197.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	3.77	-3.99	2	2	0	39	196.319	4	↓ MOL2 SDF SMILES Flexibase

68906128

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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)	-0.20	3.78	-42.19	3	2	1	41	197.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.49	-3.84	2	2	0	39	196.319	3	↓ MOL2 SDF SMILES Flexibase

68906133

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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)	-0.20	3.77	-42.89	3	2	1	41	197.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.46	-5.22	2	2	0	39	196.319	3	↓ MOL2 SDF SMILES Flexibase

68906153

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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)	1.38	2.94	-38.29	3	2	1	41	183.3	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	2.69	-5.57	2	2	0	39	182.292	2	↓ MOL2 SDF SMILES Flexibase

68906158

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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)	1.88	3.65	-36.64	3	2	1	41	197.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.43	-3.29	2	2	0	39	196.319	3	↓ MOL2 SDF SMILES Flexibase

68906165

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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)	1.88	3.63	-36.55	3	2	1	41	197.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.37	-5.37	2	2	0	39	196.319	3	↓ MOL2 SDF SMILES Flexibase

68906187

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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)	2.38	4.25	-36.01	3	2	1	41	211.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	3.92	-3.27	2	2	0	39	210.346	4	↓ MOL2 SDF SMILES Flexibase

68906344

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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	4.15	-42.64	3	2	1	41	211.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	3.83	-4.99	2	2	0	39	210.346	3	↓ MOL2 SDF SMILES Flexibase

68906348

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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	4.15	-42.56	3	2	1	41	211.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	3.85	-3.85	2	2	0	39	210.346	3	↓ MOL2 SDF SMILES Flexibase

68906471

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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)	1.12	4.52	-37.42	2	2	1	29	183.3	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	3.15	-5	1	2	0	25	182.292	4	↓ MOL2 SDF SMILES Flexibase

68906482

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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)	1.62	5.27	-38.22	2	2	1	29	197.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.91	-4.89	1	2	0	25	196.319	5	↓ MOL2 SDF SMILES Flexibase

68906537

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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)	1.42	5.09	-35.87	2	2	1	29	197.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.82	-4.94	1	2	0	25	196.319	4	↓ MOL2 SDF SMILES Flexibase

68906543

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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)	1.93	5.51	-33.61	2	2	1	29	211.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.22	-4.72	1	2	0	25	210.346	4	↓ MOL2 SDF SMILES Flexibase

68906555

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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)	0.73	3.65	-37.36	2	3	1	39	213.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.3	-5.71	1	3	0	34	212.318	6	↓ MOL2 SDF SMILES Flexibase

68906573

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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)	0.44	3.32	-45.89	3	2	1	41	183.3	4	↓ MOL2 SDF SMILES Flexibase

68906586

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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)	0.50	3.22	-47.35	3	2	1	41	183.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.83	-5.34	2	2	0	39	182.292	3	↓ MOL2 SDF SMILES Flexibase

68906590

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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)	0.50	3.22	-47.4	3	2	1	41	183.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	2.87	-4.54	2	2	0	39	182.292	3	↓ MOL2 SDF SMILES Flexibase

68906748

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Popular Name: ethyl ethyl

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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)	1.60	6.09	-9.02	0	3	0	39	211.286	5	↓ MOL2 SDF SMILES Flexibase

68911504

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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)	2.26	4.2	-4.61	0	1	0	13	159.641	1	↓ MOL2 SDF SMILES Flexibase

68911507

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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)	1.87	5.96	-38.18	2	2	1	29	211.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	4.74	-4.69	1	2	0	25	210.346	5	↓ MOL2 SDF SMILES Flexibase

68911512

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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)	0.52	1.05	-7.59	1	2	0	33	155.222	2	↓ MOL2 SDF SMILES Flexibase

68911515

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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)	1.76	5	-5.16	0	1	0	13	173.668	2	↓ MOL2 SDF SMILES Flexibase

68911676

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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)	0.75	1.81	-6.5	1	2	0	33	169.249	2	↓ MOL2 SDF SMILES Flexibase

68911680

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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)	0.75	1.81	-6.5	1	2	0	33	169.249	2	↓ MOL2 SDF SMILES Flexibase

68911683

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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)	1.09	4.15	-11.43	0	2	0	30	167.233	2	↓ MOL2 SDF SMILES Flexibase

69086521

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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)	0.57	3.26	-41.07	3	2	1	41	183.3	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.94	-5.16	2	2	0	39	182.292	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9749
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 = 9749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9749&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": "9749"        

    });
</script>

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