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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016941

Analogs

35016943
37072636
37072637
37072638
37072639

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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)	5.11	9.14	-32.45	2	1	1	17	252.447	4	↓ MOL2 SDF SMILES Flexibase

35016943

Analogs

35016941

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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)	5.11	8.82	-33.5	2	1	1	17	252.447	4	↓ MOL2 SDF SMILES Flexibase

20122656

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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)	4.74	7.98	-43.16	2	1	1	17	289.262	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	6.67	-1.89	1	1	0	12	288.254	3	↓ MOL2 SDF SMILES Flexibase

37076371

Analogs

48252978
48252979
48412149
48412150
22502384

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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)	3.81	8.55	-30.88	2	3	1	43	282.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	7.59	-4.07	1	3	0	38	281.421	6	↓ MOL2 SDF SMILES Flexibase

37076372

Analogs

48252978
48252979
48412149
48412150
22502384

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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)	3.81	8.58	-30.89	2	3	1	43	282.429	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	7.31	-3.73	1	3	0	38	281.421	6	↓ MOL2 SDF SMILES Flexibase

37087885

Analogs

13389103
13389105
1560916
2030255

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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)	3.51	8.34	-27.74	2	3	0	57	267.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	7.09	-44.54	1	3	-1	52	266.386	5	↓ MOL2 SDF SMILES Flexibase

37087886

Analogs

13389103
13389105
1560916
2030255

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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)	3.51	8.5	-28.25	2	3	0	57	267.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	7.59	-46.24	1	3	-1	52	266.386	5	↓ MOL2 SDF SMILES Flexibase

54824873

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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)	3.46	7.35	-43.14	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.44	-8.03	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54824874

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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)	3.46	7.59	-41.28	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.8	-7.49	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54824875

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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)	3.46	7.59	-40.53	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.29	-5.71	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54824876

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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)	3.46	7.35	-45.39	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.48	-6.7	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54825193

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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)	4.01	7.89	-39.99	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.14	-5.56	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54825194

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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)	4.01	7.98	-40.2	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.11	-8.19	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54825195

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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)	4.01	8.06	-37.81	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.43	-6.78	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54825196

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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)	4.01	8.13	-36.75	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	7.45	-7.04	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54825863

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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)	4.39	8.08	-47.09	2	2	1	40	314.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.17	-8.44	1	2	0	36	313.264	3	↓ MOL2 SDF SMILES Flexibase

54825864

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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)	4.39	8.32	-45.73	2	2	1	40	314.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.53	-7.77	1	2	0	36	313.264	3	↓ MOL2 SDF SMILES Flexibase

54825865

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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)	4.39	8.32	-44.7	2	2	1	40	314.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.02	-5.48	1	2	0	36	313.264	3	↓ MOL2 SDF SMILES Flexibase

54825866

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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)	4.39	8.08	-50.09	2	2	1	40	314.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	7.2	-6.99	1	2	0	36	313.264	3	↓ MOL2 SDF SMILES Flexibase

54826503

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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)	4.82	8.51	-43.47	2	2	1	40	283.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	7.77	-5.71	1	2	0	36	282.84	3	↓ MOL2 SDF SMILES Flexibase

54826504

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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)	4.82	8.6	-43.86	2	2	1	40	283.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	7.74	-8.57	1	2	0	36	282.84	3	↓ MOL2 SDF SMILES Flexibase

54826505

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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)	4.82	8.69	-41.55	2	2	1	40	283.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	8.05	-6.9	1	2	0	36	282.84	3	↓ MOL2 SDF SMILES Flexibase

54826506

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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)	4.82	8.76	-40.43	2	2	1	40	283.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.82	8.07	-7.49	1	2	0	36	282.84	3	↓ MOL2 SDF SMILES Flexibase

54826614

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)	4.24	8.81	-40.14	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	7.94	-8.47	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826615

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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)	4.24	8.72	-39.89	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	7.98	-5.69	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826617

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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)	4.24	8.97	-36.62	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	8.28	-7.36	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54826618

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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)	4.24	8.89	-37.68	2	2	1	40	263.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	8.26	-7.04	1	2	0	36	262.422	3	↓ MOL2 SDF SMILES Flexibase

54827052

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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)	4.52	8.83	-34.36	2	2	1	40	263.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.1	-5.33	1	2	0	36	262.422	4	↓ MOL2 SDF SMILES Flexibase

54827053

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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)	4.52	8.66	-40.23	2	2	1	40	263.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	7.79	-7.95	1	2	0	36	262.422	4	↓ MOL2 SDF SMILES Flexibase

54827055

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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)	4.52	8.73	-37.7	2	2	1	40	263.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.36	-5	1	2	0	36	262.422	4	↓ MOL2 SDF SMILES Flexibase

54827057

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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)	4.52	8.94	-35.21	2	2	1	40	263.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	8.24	-6.79	1	2	0	36	262.422	4	↓ MOL2 SDF SMILES Flexibase

54827072

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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)	5.08	9.61	-35.17	2	2	1	40	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	8.87	-5.33	1	2	0	36	276.449	5	↓ MOL2 SDF SMILES Flexibase

54827073

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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)	5.08	9.43	-41.45	2	2	1	40	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	8.48	-7.62	1	2	0	36	276.449	5	↓ MOL2 SDF SMILES Flexibase

54827075

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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)	5.08	9.5	-38.35	2	2	1	40	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	9.08	-4.79	1	2	0	36	276.449	5	↓ MOL2 SDF SMILES Flexibase

54827077

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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)	5.08	9.71	-36.21	2	2	1	40	277.457	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	9.04	-6.71	1	2	0	36	276.449	5	↓ MOL2 SDF SMILES Flexibase

54827155

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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)	4.76	9.38	-33.93	2	2	1	40	277.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	8.74	-5.15	1	2	0	36	276.449	4	↓ MOL2 SDF SMILES Flexibase

54827157

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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)	4.76	9.17	-40.21	2	2	1	40	277.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	8.25	-7.73	1	2	0	36	276.449	4	↓ MOL2 SDF SMILES Flexibase

54827159

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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)	4.76	9.24	-37.53	2	2	1	40	277.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	8.96	-4.72	1	2	0	36	276.449	4	↓ MOL2 SDF SMILES Flexibase

54827161

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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)	4.76	9.41	-35.18	2	2	1	40	277.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	8.73	-6.79	1	2	0	36	276.449	4	↓ MOL2 SDF SMILES Flexibase

54828709

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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)	3.68	8.18	-43.01	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	7.27	-8.35	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54828712

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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)	3.68	8.42	-41.18	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	7.63	-7.85	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54828715

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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)	3.68	8.42	-40.37	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	7.13	-6.01	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

54828718

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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)	3.68	8.18	-45.26	2	2	1	40	249.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	7.31	-7.03	1	2	0	36	248.395	3	↓ MOL2 SDF SMILES Flexibase

37218396

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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)	5.10	8.2	-33.38	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	7.22	-1.34	1	1	0	12	302.281	3	↓ MOL2 SDF SMILES Flexibase

37218397

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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)	5.10	8.19	-33.89	2	1	1	17	303.289	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	7.14	-1.98	1	1	0	12	302.281	3	↓ MOL2 SDF SMILES Flexibase

41672077

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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)	2.72	3.85	-34.5	4	3	1	60	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	2.76	-6.5	3	3	0	55	252.383	4	↓ MOL2 SDF SMILES Flexibase

41672080

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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)	2.72	3.84	-35.85	4	3	1	60	253.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	2.81	-8.1	3	3	0	55	252.383	4	↓ MOL2 SDF SMILES Flexibase

41672629

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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)	3.24	7.76	-29.97	2	3	0	57	253.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.66	-46.46	1	3	-1	52	252.359	4	↓ MOL2 SDF SMILES Flexibase

41672631

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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)	3.24	7.82	-27.7	2	3	0	57	253.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.81	-47.92	1	3	-1	52	252.359	4	↓ MOL2 SDF SMILES Flexibase

41672634

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26997760

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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)	3.85	6.89	-5.33	1	3	0	38	267.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	7.88	-33.2	2	3	1	43	268.402	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14858
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 = 14858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14858&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": "14858"        

    });
</script>

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