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ZINC Item

Suppliers, Protomers, & Similar Substances

50065458

Analogs

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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)	2.26	8.41	-47.83	1	5	1	57	295.384	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	6.1	-12.53	0	5	0	56	294.376	8	↓ MOL2 SDF SMILES Flexibase

35503166

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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)	1.72	2.33	-14.5	1	5	0	72	272.351	4	↓ MOL2 SDF SMILES Flexibase

35640398

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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)	1.15	0.96	-11.16	2	7	0	93	309.347	7	↓ MOL2 SDF SMILES Flexibase

71519171

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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)	2.04	2.91	-49.01	3	3	1	54	215.685	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.51	-5.25	2	3	0	52	214.677	2	↓ MOL2 SDF SMILES Flexibase

71524841

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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)	1.70	6.07	-47.77	0	4	-1	66	222.245	3	↓ MOL2 SDF SMILES Flexibase

71584938

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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)	2.17	3.01	-48.95	3	3	1	54	260.136	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	2.62	-5.22	2	3	0	52	259.128	2	↓ MOL2 SDF SMILES Flexibase

36159287

Analogs

22176002

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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)	2.50	2.34	-6.05	1	3	0	46	215.661	2	↓ MOL2 SDF SMILES Flexibase

21528117

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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	4.06	-15.7	1	5	0	64	252.295	5	↓ MOL2 SDF SMILES Flexibase

21528141

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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)	3.21	8.69	-49.24	2	6	1	69	366.507	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	6.63	-15.26	1	6	0	68	365.499	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	2.75	-13.13	1	6	0	71	365.499	12	↓ MOL2 SDF SMILES Flexibase

21528143

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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)	3.48	10.04	-50.79	2	6	1	69	380.534	13	↓ MOL2 SDF SMILES Flexibase

21528144

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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)	3.27	8.69	-49.15	2	6	1	69	366.507	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	2.76	-13.2	1	6	0	71	365.499	12	↓ MOL2 SDF SMILES Flexibase

21528156

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15679220

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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)	3.16	9.27	-51.95	2	6	1	69	366.507	12	↓ MOL2 SDF SMILES Flexibase

21528180

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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)	3.70	10.05	-48.83	2	6	1	69	394.561	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	8.88	-14.85	1	6	0	68	393.553	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.88	4.82	-12.55	1	6	0	71	393.553	12	↓ MOL2 SDF SMILES Flexibase

21540593

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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)	2.74	3.42	-11.99	1	7	0	99	344.414	6	↓ MOL2 SDF SMILES Flexibase

21540638

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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)	2.23	3.13	-11.98	1	7	0	99	330.387	6	↓ MOL2 SDF SMILES Flexibase

21540641

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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)	2.43	3.31	-12	1	7	0	99	330.387	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	2.89	-38.4	0	7	-1	101	329.379	7	↓ MOL2 SDF SMILES Flexibase

36339361

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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)	0.70	6.61	-53.23	1	6	-1	95	307.351	6	↓ MOL2 SDF SMILES Flexibase

36339363

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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)	0.70	6.61	-53.26	1	6	-1	95	307.351	6	↓ MOL2 SDF SMILES Flexibase

54418459

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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)	0.97	1.91	-48.42	3	4	1	57	238.336	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	4.24	-122.02	4	4	2	58	239.344	5	↓ MOL2 SDF SMILES Flexibase

36970896

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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	6.41	-49.2	1	6	-1	95	307.351	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	4.43	-11.66	2	6	0	92	308.359	8	↓ MOL2 SDF SMILES Flexibase

36972630

Analogs

44614327
44614330

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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	5.63	-52.07	1	6	-1	95	293.324	5	↓ MOL2 SDF SMILES Flexibase

36972632

Analogs

44614327
44614330

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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	5.81	-52.59	1	6	-1	95	293.324	5	↓ MOL2 SDF SMILES Flexibase

36975120

Analogs

37860439
37860800
37993822
2802756
9597885

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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)	0.14	6.08	-50.87	0	6	-1	86	265.27	4	↓ MOL2 SDF SMILES Flexibase

36976657

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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)	-0.44	1.44	-56.75	3	8	-1	138	308.295	6	↓ MOL2 SDF SMILES Flexibase

36976659

Analogs

425689
425690

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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)	-0.44	1.5	-56.39	3	8	-1	138	308.295	6	↓ MOL2 SDF SMILES Flexibase

58330123

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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)	1.80	4.76	-7.83	0	4	0	46	222.269	2	↓ MOL2 SDF SMILES Flexibase

61431328

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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)	3.32	6.16	-22.24	3	7	0	96	382.511	10	↓ MOL2 SDF SMILES Flexibase

2802756

Analogs

36975120

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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	0.29	-8.04	1	6	0	81	266.278	5	↓ MOL2 SDF SMILES Flexibase

2802933

Analogs

36792762
36975120
37860439
37860800

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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)	1.54	2.47	-7.86	1	5	0	64	252.295	5	↓ MOL2 SDF SMILES Flexibase

2806642

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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	3.8	-6.57	1	4	0	55	222.269	3	↓ MOL2 SDF SMILES Flexibase

69054950

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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	4.94	-49.75	1	7	-1	104	267.242	5	↓ MOL2 SDF SMILES Flexibase

66424289

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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)	3.08	6.51	-9.67	0	4	0	53	275.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	8.87	-50.9	1	4	1	54	276.385	6	↓ MOL2 SDF SMILES Flexibase

69560264

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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	5.85	-54.44	1	6	-1	95	311.364	7	↓ MOL2 SDF SMILES Flexibase

69560267

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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	5.72	-53.62	1	6	-1	95	311.364	7	↓ MOL2 SDF SMILES Flexibase

69566538

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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)	1.58	4.94	-9.75	2	5	0	78	298.389	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.28	-46.76	3	5	1	80	299.397	7	↓ MOL2 SDF SMILES Flexibase

69566540

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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)	1.58	4.95	-10.33	2	5	0	78	298.389	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.28	-44.94	3	5	1	80	299.397	7	↓ MOL2 SDF SMILES Flexibase

55470678

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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)	0.82	0.33	-10.59	2	6	0	85	282.321	7	↓ MOL2 SDF SMILES Flexibase

55528376

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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)	2.74	4.69	-6.6	1	4	0	55	250.323	3	↓ MOL2 SDF SMILES Flexibase

41218284

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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)	2.31	5.3	-47.52	0	4	-1	66	208.218	2	↓ MOL2 SDF SMILES Flexibase

70199863

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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)	1.85	5.63	-49.06	1	6	-1	95	293.324	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	3.65	-12.28	2	6	0	92	294.332	7	↓ MOL2 SDF SMILES Flexibase

70304169

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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)	1.95	3.78	-43.76	2	4	1	46	252.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	2.33	-7.32	1	4	0	41	251.355	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.1	-117.78	3	4	2	47	253.371	6	↓ MOL2 SDF SMILES Flexibase

70310403

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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)	1.67	5.86	-47.53	1	6	-1	95	293.324	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	3.88	-10.01	2	6	0	92	294.332	6	↓ MOL2 SDF SMILES Flexibase

70310404

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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)	1.67	5.86	-47.56	1	6	-1	95	293.324	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	3.88	-9.99	2	6	0	92	294.332	6	↓ MOL2 SDF SMILES Flexibase

41685321

Analogs

46090887
48374199
26547783

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Popular Name: ethyl ethyl

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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)	2.12	6.78	-49.63	2	5	1	69	281.357	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	5.41	-8.94	1	5	0	64	280.349	8	↓ MOL2 SDF SMILES Flexibase

37596583

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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)	2.63	8.87	-56.7	1	5	0	71	308.403	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.17	-51.22	0	5	-1	69	307.395	8	↓ MOL2 SDF SMILES Flexibase

37597347

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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)	2.87	9.15	-42.26	1	5	0	71	308.403	7	↓ MOL2 SDF SMILES Flexibase

37598796

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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)	1.71	8.7	-40.38	1	5	0	71	294.376	7	↓ MOL2 SDF SMILES Flexibase

37598797

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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)	1.71	8.87	-26.7	1	5	0	71	294.376	7	↓ MOL2 SDF SMILES Flexibase

38020631

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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)	1.01	7.87	-51.72	0	6	-1	86	293.324	6	↓ MOL2 SDF SMILES Flexibase

49572855

Analogs

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Popular Name: ethyl ethyl

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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)	3.08	8.75	-41.51	1	5	1	57	309.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.67	-12.79	0	5	0	56	308.403	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10144
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 = 10144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10144&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": "10144"        

    });
</script>

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