ZINC 12

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	23.94	-65.75	4	8	2	83	624.959	17	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	23.87	-64.18	4	8	2	83	624.959	17	↓ MOL2 SDF SMILES Flexibase

15935302

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)	3.46	9.61	-7.54	1	6	0	67	371.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	11.59	-35.5	2	6	1	69	372.42	7	↓ MOL2 SDF SMILES Flexibase

15935430

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)	4.18	9.97	-5.63	1	5	0	54	381.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	10.97	-36.65	2	5	1	56	382.406	7	↓ MOL2 SDF SMILES Flexibase

15935434

Analogs

33737447
33737448

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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)	2.91	9.02	-9.25	1	6	0	63	343.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.88	-28.6	2	6	1	65	344.435	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.11	-33.52	2	6	1	65	344.435	8	↓ MOL2 SDF SMILES Flexibase

15935435

Analogs

72119977

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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)	3.23	10.41	-8.59	1	6	0	67	378.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	11.4	-39.42	2	6	1	68	379.484	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	12.86	-89.16	3	6	2	70	380.492	8	↓ MOL2 SDF SMILES Flexibase

15935496

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)	5.21	13.52	-8.74	1	5	0	54	423.944	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	15.46	-34.49	2	5	1	56	424.952	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.21	14.24	-36.13	2	5	1	56	424.952	7	↓ MOL2 SDF SMILES Flexibase

15935497

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.18	12.13	-13.08	1	8	0	82	479.577	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	14.07	-42.11	2	8	1	83	480.585	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	12.85	-43.11	2	8	1	83	480.585	10	↓ MOL2 SDF SMILES Flexibase

15935498

Analogs

33737447
33737448

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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)	3.59	9.62	-8.12	2	6	0	74	407.514	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	11.53	-35.32	3	6	1	76	408.522	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.41	-37.71	3	6	1	76	408.522	9	↓ MOL2 SDF SMILES Flexibase

15937392

Analogs

66136667

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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)	4.46	13.48	-8.91	1	6	0	67	458.537	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	15.4	-36.93	2	6	1	68	459.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	14.62	-108.03	3	6	2	70	460.553	8	↓ MOL2 SDF SMILES Flexibase

15937394

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)	4.40	11.01	-5.44	1	5	0	54	395.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	12.96	-34.27	2	5	1	56	396.433	8	↓ MOL2 SDF SMILES Flexibase

15937396

Analogs

33737447
33737448

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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)	3.26	10.01	-9.97	1	7	0	72	403.523	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10.87	-30.88	2	7	1	74	404.531	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	10.1	-36	2	7	1	74	404.531	11	↓ MOL2 SDF SMILES Flexibase

15937399

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)	3.44	10.48	-8.86	1	6	0	67	396.466	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	11.46	-39.04	2	6	1	68	397.474	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	12.81	-96.03	3	6	2	70	398.482	8	↓ MOL2 SDF SMILES Flexibase

15937412

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)	4.26	11.32	-9.42	1	5	0	54	389.546	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	11.96	-35.84	2	5	1	56	390.554	7	↓ MOL2 SDF SMILES Flexibase

15937416

Analogs

66136253

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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)	4.25	13.41	-8.72	1	6	0	67	440.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	15.33	-39.14	2	6	1	68	441.555	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	14.66	-99.12	3	6	2	70	442.563	8	↓ MOL2 SDF SMILES Flexibase

15937418

Analogs

6349557

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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)	3.31	8.95	-6.04	1	5	0	54	313.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	9.95	-31.89	2	5	1	56	314.409	6	↓ MOL2 SDF SMILES Flexibase

15937424

Analogs

33737447
33737448
72121969

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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)	3.71	11.93	-36.58	2	6	1	58	387.548	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	13.81	-92.78	3	6	2	60	388.556	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	12.8	-96.65	3	6	2	60	388.556	10	↓ MOL2 SDF SMILES Flexibase

15937426

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)	2.55	7.5	-9.8	1	6	0	63	337.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	8.14	-32.36	2	6	1	65	338.453	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9	-29.2	2	6	1	65	338.453	8	↓ MOL2 SDF SMILES Flexibase

15937429

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.79	7.54	-7.29	1	6	0	63	349.406	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.53	-32.52	2	6	1	65	350.414	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	8.54	-35.84	2	6	1	65	350.414	7	↓ MOL2 SDF SMILES Flexibase

15937430

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.85	11.98	-7.08	1	5	0	54	415.896	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	13.97	-37.54	2	5	1	56	416.904	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	12.98	-40.45	2	5	1	56	416.904	6	↓ MOL2 SDF SMILES Flexibase

15937433

Analogs

6349557

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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)	2.54	6.9	-7.12	1	7	0	66	386.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.88	-35.81	2	7	1	68	387.504	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	9.17	-39.74	2	7	1	68	387.504	7	↓ MOL2 SDF SMILES Flexibase

15937435

Analogs

33737447
33737448
66148566

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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)	4.12	10.71	-8	1	6	0	63	393.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	12.69	-34.35	2	6	1	65	394.495	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	11.7	-36.13	2	6	1	65	394.495	7	↓ MOL2 SDF SMILES Flexibase

64540120

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)	3.66	11.25	-10.6	3	7	0	92	419.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	11.2	-49.63	4	7	1	94	420.468	6	↓ MOL2 SDF SMILES Flexibase

64540122

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)	3.66	11.77	-11.04	3	7	0	92	419.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	11.71	-41.43	4	7	1	94	420.468	6	↓ MOL2 SDF SMILES Flexibase

64540124

Analogs

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)	4.17	11.71	-10.29	3	7	0	92	435.915	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	11.65	-49.03	4	7	1	94	436.923	6	↓ MOL2 SDF SMILES Flexibase

64540125

Analogs

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)	4.17	12.23	-10.69	3	7	0	92	435.915	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	12.17	-40.8	4	7	1	94	436.923	6	↓ MOL2 SDF SMILES Flexibase

64540341

Analogs

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)	3.46	11.9	-12.16	3	10	0	138	446.467	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	11.85	-54.27	4	10	1	140	447.475	7	↓ MOL2 SDF SMILES Flexibase

64540342

Analogs

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)	3.46	12.41	-12.64	3	10	0	138	446.467	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	12.36	-46.42	4	10	1	140	447.475	7	↓ MOL2 SDF SMILES Flexibase

64549233

Analogs

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)	4.30	11.82	-10.18	3	7	0	92	480.366	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.76	-48.95	4	7	1	94	481.374	6	↓ MOL2 SDF SMILES Flexibase

64549234

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)	4.30	12.33	-10.65	3	7	0	92	480.366	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	12.27	-40.91	4	7	1	94	481.374	6	↓ MOL2 SDF SMILES Flexibase

66124073

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)	4.18	9.66	-5.75	1	5	0	54	381.398	7	↓ MOL2 SDF SMILES Flexibase

66124218

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)	4.62	11.85	-8.64	2	6	0	70	416.525	7	↓ MOL2 SDF SMILES Flexibase

66124345

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)	5.59	15.8	-13.06	1	8	0	100	502.546	9	↓ MOL2 SDF SMILES Flexibase

66124538

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)	3.19	10.25	-10.13	1	6	0	67	384.505	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	10.62	-35.73	2	6	1	68	385.513	7	↓ MOL2 SDF SMILES Flexibase

66128616

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)	3.96	13	-8.21	1	6	0	67	406.53	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	14.55	-39.38	2	6	1	68	407.538	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	13.99	-41.63	2	6	1	68	407.538	9	↓ MOL2 SDF SMILES Flexibase

66129266

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)	5.62	13.56	-6.65	1	5	0	54	470.411	7	↓ MOL2 SDF SMILES Flexibase

66129663

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)	4.55	12.51	-7.18	1	5	0	54	389.499	7	↓ MOL2 SDF SMILES Flexibase

66136232

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)	3.65	9.63	-7.19	1	6	0	63	373.497	9	↓ MOL2 SDF SMILES Flexibase

66136253

Analogs

15937416

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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)	4.25	13.23	-9.81	1	6	0	67	440.547	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	13.7	-36.83	2	6	1	68	441.555	8	↓ MOL2 SDF SMILES Flexibase

66136282

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)	5.07	12.37	-7.3	1	5	0	54	449.448	7	↓ MOL2 SDF SMILES Flexibase

66136337

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)	5.42	13.53	-7.56	1	5	0	54	457.496	8	↓ MOL2 SDF SMILES Flexibase

66136353

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)	5.82	12.79	-9.3	2	6	0	74	534.454	8	↓ MOL2 SDF SMILES Flexibase

66136418

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)	4.58	12.56	-38.7	2	6	1	58	455.545	11	↓ MOL2 SDF SMILES Flexibase

66136575

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)	3.73	9.5	-9.98	2	6	0	74	425.504	9	↓ MOL2 SDF SMILES Flexibase

66136667

Analogs

15937392

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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)	4.46	13.3	-10.37	1	6	0	67	458.537	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	13.66	-36.95	2	6	1	68	459.545	8	↓ MOL2 SDF SMILES Flexibase

66138495

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)	4.56	11.45	-11.93	1	8	0	82	521.536	10	↓ MOL2 SDF SMILES Flexibase

66138884

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)	4.95	13	-7.44	1	5	0	54	409.505	7	↓ MOL2 SDF SMILES Flexibase

66138898

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)	5.20	12.8	-7.85	1	5	0	54	443.469	8	↓ MOL2 SDF SMILES Flexibase

66138954

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)	3.69	10.42	-11.68	1	8	0	82	453.539	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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