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50906213

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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	4.45	-41.37	2	4	1	40	254.398	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	3.08	-7.51	1	4	0	36	253.39	4	↓ MOL2 SDF SMILES Flexibase

50906744

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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	4.47	-39.9	2	4	1	40	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.12	-6.99	1	4	0	36	267.417	4	↓ MOL2 SDF SMILES Flexibase

50906746

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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	4.57	-40.87	2	4	1	40	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.23	-7.46	1	4	0	36	267.417	4	↓ MOL2 SDF SMILES Flexibase

52857667

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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)	1.74	6.52	-34.16	1	4	1	28	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.23	-6.4	0	4	0	27	267.417	4	↓ MOL2 SDF SMILES Flexibase

52857669

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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)	1.74	6.54	-34.16	1	4	1	28	268.425	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.25	-6.29	0	4	0	27	267.417	4	↓ MOL2 SDF SMILES Flexibase

52857697

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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)	1.30	6.99	-38.05	1	6	1	54	326.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	4.77	-10.9	0	6	0	53	325.453	6	↓ MOL2 SDF SMILES Flexibase

52857700

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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)	1.30	7.03	-38.55	1	6	1	54	326.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	4.76	-10.36	0	6	0	53	325.453	6	↓ MOL2 SDF SMILES Flexibase

52872514

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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)	1.60	5.27	-10.92	0	6	0	53	311.426	4	↓ MOL2 SDF SMILES Flexibase

52872517

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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)	1.60	5.63	-10.31	0	6	0	53	311.426	4	↓ MOL2 SDF SMILES Flexibase

52872522

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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)	1.60	5.62	-10.25	0	6	0	53	311.426	4	↓ MOL2 SDF SMILES Flexibase

52915267

Analogs

37999942
37999943

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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)	1.02	1.89	-9.9	1	6	0	56	341.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.22	-39.51	2	6	1	57	342.504	7	↓ MOL2 SDF SMILES Flexibase

52915269

Analogs

37999942
37999943

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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)	1.02	1.95	-9.81	1	6	0	56	341.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.26	-39.38	2	6	1	57	342.504	7	↓ MOL2 SDF SMILES Flexibase

52915485

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Popular Name: butyl butyl

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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	6.29	-11.36	0	6	0	53	339.48	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.57	-44.2	1	6	1	54	340.488	9	↓ MOL2 SDF SMILES Flexibase

53430873

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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)	0.28	2.77	-10.65	0	5	0	51	250.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	4.97	-44.15	1	5	1	52	251.354	3	↓ MOL2 SDF SMILES Flexibase

53431515

Analogs

41363640
41363728

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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	3.98	-11.63	1	6	0	56	338.496	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.19	-39.28	2	6	1	57	339.504	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	6.19	-38.99	2	6	1	57	339.504	8	↓ MOL2 SDF SMILES Flexibase

53431519

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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)	2.55	4.77	-11.57	1	6	0	56	352.523	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	6.97	-39.32	2	6	1	57	353.531	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	6.98	-38.98	2	6	1	57	353.531	9	↓ MOL2 SDF SMILES Flexibase

53431530

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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)	1.17	5.83	-34.21	1	4	1	28	254.398	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.6	-7.62	0	4	0	27	253.39	3	↓ MOL2 SDF SMILES Flexibase

53431996

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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)	1.59	5.88	-11.02	0	6	0	47	366.55	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.98	-33.87	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.08	-36.59	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase

53431999

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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)	1.59	5.64	-10.79	0	6	0	47	366.55	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	7.83	-36.47	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.08	-37.34	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase

53432003

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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)	1.59	5.86	-10.21	0	6	0	47	366.55	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.06	-35.85	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.34	-37.01	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase

53432005

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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)	1.59	5.82	-9.93	0	6	0	47	366.55	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.36	-37.05	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	8.02	-35.26	1	6	1	48	367.558	6	↓ MOL2 SDF SMILES Flexibase

53432605

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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)	1.46	5.85	-10.75	0	6	0	47	352.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	8.06	-36.88	1	6	1	48	353.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	8.05	-38.32	1	6	1	48	353.531	7	↓ MOL2 SDF SMILES Flexibase

53432609

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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)	1.46	5.88	-10.54	0	6	0	47	352.523	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	8.09	-36.75	1	6	1	48	353.531	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	8.09	-38.21	1	6	1	48	353.531	7	↓ MOL2 SDF SMILES Flexibase

53433656

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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)	-0.41	2.87	-10.81	1	7	0	73	324.425	4	↓ MOL2 SDF SMILES Flexibase

53434302

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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)	-0.17	3.44	-10.35	1	7	0	73	338.452	4	↓ MOL2 SDF SMILES Flexibase

53434306

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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)	-0.17	3.44	-10.37	1	7	0	73	338.452	4	↓ MOL2 SDF SMILES Flexibase

53434455

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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)	0.79	4.35	-9.36	1	7	0	73	366.506	5	↓ MOL2 SDF SMILES Flexibase

53434459

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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)	0.79	4	-8.51	1	7	0	73	366.506	5	↓ MOL2 SDF SMILES Flexibase

53434463

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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)	0.79	4.3	-8.72	1	7	0	73	366.506	5	↓ MOL2 SDF SMILES Flexibase

53434467

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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)	0.79	4.3	-8.67	1	7	0	73	366.506	5	↓ MOL2 SDF SMILES Flexibase

53604746

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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)	2.39	7.74	-42.66	1	5	1	37	380.475	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.46	-9.81	0	5	0	36	379.467	8	↓ MOL2 SDF SMILES Flexibase

53604748

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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)	2.39	7.98	-42.71	1	5	1	37	380.475	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.71	-9.98	0	5	0	36	379.467	8	↓ MOL2 SDF SMILES Flexibase

53604750

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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)	2.39	7.98	-42.22	1	5	1	37	380.475	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.71	-9.58	0	5	0	36	379.467	8	↓ MOL2 SDF SMILES Flexibase

53604935

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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	6.58	-42.77	1	5	1	37	352.421	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	4.3	-10.24	0	5	0	36	351.413	8	↓ MOL2 SDF SMILES Flexibase

53607104

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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)	2.00	7.18	-41.68	1	5	1	37	366.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.9	-9.13	0	5	0	36	365.44	8	↓ MOL2 SDF SMILES Flexibase

53607108

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)	2.00	7.17	-41.54	1	5	1	37	366.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.89	-9.08	0	5	0	36	365.44	8	↓ MOL2 SDF SMILES Flexibase

53645289

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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	3.63	-12.86	0	6	0	61	331.482	4	↓ MOL2 SDF SMILES Flexibase

36869268

Analogs

37804456
37804457

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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)	0.12	4.84	-45.54	2	6	1	66	284.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	3.47	-13.73	1	6	0	62	283.372	5	↓ MOL2 SDF SMILES Flexibase

36869269

Analogs

37804456
37804457

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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)	0.12	4.82	-46.38	2	6	1	66	284.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	3.45	-13.64	1	6	0	62	283.372	5	↓ MOL2 SDF SMILES Flexibase

36869270

Analogs

37804456
37804457
37825280
37825281
37825282

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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)	0.45	5.31	-46.24	2	6	1	66	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.97	-14.15	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

36869271

Analogs

37804456
37804457
37825280
37825281
37825282

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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)	0.45	5.27	-48.17	2	6	1	66	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.93	-13.76	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

36869272

Analogs

37804456
37804457
37825280
37825281
37825282

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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)	0.45	4.94	-45.08	2	6	1	66	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.58	-13.54	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

36869273

Analogs

37804456
37804457
37825280
37825281
37825282

Draw Identity 99% 90% 80% 70%

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)	0.45	4.91	-45.56	2	6	1	66	298.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	3.56	-13.78	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

57912615

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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)	-0.01	0.18	-18.38	2	6	0	70	332.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	2.3	-43.97	3	6	1	71	333.403	5	↓ MOL2 SDF SMILES Flexibase

57912619

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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)	-0.01	0.43	-18	2	6	0	70	332.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	2.53	-47.48	3	6	1	71	333.403	5	↓ MOL2 SDF SMILES Flexibase

57912621

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)	-0.01	0.46	-17.62	2	6	0	70	332.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	2.66	-47.54	3	6	1	71	333.403	5	↓ MOL2 SDF SMILES Flexibase

57912625

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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)	-0.01	0.22	-18.08	2	6	0	70	332.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	2.35	-44.42	3	6	1	71	333.403	5	↓ MOL2 SDF SMILES Flexibase

57915468

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)	1.50	5.02	-14.71	0	6	0	53	361.433	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	7.14	-41.39	1	6	1	54	362.441	7	↓ MOL2 SDF SMILES Flexibase

57915473

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)	1.50	5.37	-14.39	0	6	0	53	361.433	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	7.51	-41.29	1	6	1	54	362.441	7	↓ MOL2 SDF SMILES Flexibase

57916016

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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	4.62	-9.41	0	4	0	27	303.397	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.81	-38.77	1	4	1	28	304.405	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.75	-36.38	1	4	1	28	304.405	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16665
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 = 16665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16665&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": "16665"        

    });
</script>

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