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ZINC Item

Suppliers, Protomers, & Similar Substances

44239967

Analogs

20280958
20280962

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Popular Name: isopropyl isopropyl

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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)	1.53	6.23	-39.69	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44239970

Analogs

20280958
20280962

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Popular Name: isopropyl isopropyl

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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)	1.53	5.63	-41.47	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44239973

Analogs

20280958
20280962

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Popular Name: isopropyl isopropyl

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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)	1.53	6.19	-42.26	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44239976

Analogs

20280958
20280962

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Popular Name: isopropyl isopropyl

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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)	1.53	5.67	-35.94	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44240661

Analogs

57218966
20280958
20280962

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Popular Name: isopropyl isopropyl

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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	5.89	-42.96	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44240664

Analogs

57218966
20280958
20280962

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Popular Name: isopropyl isopropyl

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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	5.91	-37.94	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44240667

Analogs

57218966
20280958
20280962

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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	5.98	-38.09	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44240671

Analogs

57218966
20280958
20280962

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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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	6.05	-43.1	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

48631639

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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)	0.25	4.89	-43.16	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631640

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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)	0.25	4.86	-43.98	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631641

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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)	0.25	4.86	-43.45	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631642

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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)	0.25	4.88	-44.85	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631744

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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)	0.60	4.58	-46.1	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631745

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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)	0.60	4.59	-39.86	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631746

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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)	0.60	4.68	-40.03	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631747

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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)	0.60	4.73	-46.15	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

54434668

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	6.38	-40.48	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54434670

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	6.34	-41.12	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54434672

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	6.33	-41.14	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54434674

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	6.36	-41.78	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54435307

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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)	1.75	6.03	-42.57	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54435309

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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)	1.75	6.05	-37.45	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54435311

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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)	1.75	6.13	-37.66	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54435313

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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)	1.75	6.19	-42.65	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

68890060

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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)	1.57	4.57	-70.45	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.92	-38.61	3	3	1	40	267.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.07	-101.26	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase

68890061

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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)	1.57	4.66	-66.08	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.9	-38.68	3	3	1	40	267.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.17	-107.29	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase

68890062

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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)	1.57	4.63	-75.07	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.86	-39.71	3	3	1	40	267.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.13	-109.71	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase

68890063

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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)	1.57	4.67	-74.37	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.92	-39.21	3	3	1	40	267.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	4.17	-102.47	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase

69054620

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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)	0.63	2.94	-96.25	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	0.73	-37.99	3	4	1	49	243.371	5	↓ MOL2 SDF SMILES Flexibase

69054621

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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)	0.63	2.93	-99.14	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	0.69	-39.8	3	4	1	49	243.371	5	↓ MOL2 SDF SMILES Flexibase

62810244

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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	4.8	-44.04	2	3	1	37	251.272	2	↓ MOL2 SDF SMILES Flexibase

62810245

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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	4.82	-40.27	2	3	1	37	251.272	2	↓ MOL2 SDF SMILES Flexibase

62810246

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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	4.8	-40.33	2	3	1	37	251.272	2	↓ MOL2 SDF SMILES Flexibase

62810247

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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	4.83	-44.16	2	3	1	37	251.272	2	↓ MOL2 SDF SMILES Flexibase

63016247

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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)	0.96	4.4	-110.82	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	2.19	-47.56	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase

63016248

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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)	0.96	4.38	-120.05	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	2.16	-48.86	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase

69842993

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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)	-0.25	0.73	-95.19	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase

69842995

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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)	-0.25	0.76	-102.27	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase

69842997

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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)	-0.25	0.76	-102.48	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase

69842998

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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)	-0.25	0.73	-95	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase

70100113

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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)	1.37	4.66	-96.35	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	2.46	-37.6	3	4	1	49	271.425	6	↓ MOL2 SDF SMILES Flexibase

70100114

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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)	1.37	4.65	-99.27	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	2.4	-39.56	3	4	1	49	271.425	6	↓ MOL2 SDF SMILES Flexibase

49260899

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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	4.76	-37.11	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.19	-29.27	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

49260901

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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	4.65	-35.36	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.87	-29.39	2	3	1	26	241.399	5	↓ MOL2 SDF SMILES Flexibase

49264111

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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)	2.71	5.58	-36.99	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.03	-29.34	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

49264114

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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)	2.71	5.48	-35.46	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.71	-29.47	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

49267774

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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)	2.93	6.1	-36.96	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	7.54	-29.47	2	3	1	26	269.453	7	↓ MOL2 SDF SMILES Flexibase

49267777

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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)	2.93	5.99	-35.41	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	7.22	-29.65	2	3	1	26	269.453	7	↓ MOL2 SDF SMILES Flexibase

49281085

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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)	2.34	4.03	-42.63	3	4	1	49	268.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.39	-35.39	3	4	1	46	268.425	6	↓ MOL2 SDF SMILES Flexibase

49281087

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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)	2.34	4	-44.58	3	4	1	49	268.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.08	-34.79	3	4	1	46	268.425	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4581
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 = 4581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4581&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": "4581"        

    });
</script>

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