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53313842

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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)	-0.26	-5.32	-47.47	6	12	1	169	427.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-5.69	-21.33	5	12	0	168	426.474	7	↓ MOL2 SDF SMILES Flexibase

53313845

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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)	-0.26	-4.65	-45.82	6	12	1	169	427.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-5.01	-17.73	5	12	0	168	426.474	7	↓ MOL2 SDF SMILES Flexibase

53313849

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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)	-0.26	-4.47	-41.84	6	12	1	169	427.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-4.83	-13.49	5	12	0	168	426.474	7	↓ MOL2 SDF SMILES Flexibase

53313851

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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)	-0.26	-5.99	-44.82	6	12	1	169	427.482	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-6.35	-15.9	5	12	0	168	426.474	7	↓ MOL2 SDF SMILES Flexibase

17995670

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522685
522686
620169

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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)	3.13	11.49	-15.35	0	5	0	52	304.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	11.81	-35.18	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	12.01	-31.29	1	5	1	54	305.361	3	↓ MOL2 SDF SMILES Flexibase

19432647

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20851466
20851469

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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)	1.18	8.19	-48.45	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19432649

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20851466
20851469

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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)	1.18	8.19	-48.44	0	7	-1	92	285.283	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	8.65	-23.94	1	7	0	94	286.291	4	↓ MOL2 SDF SMILES Flexibase

19438626

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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)	1.40	8.47	-50.37	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.93	-24.67	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19438628

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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)	1.40	8.44	-45.71	0	6	-1	83	275.675	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	8.9	-22.73	1	6	0	85	276.683	2	↓ MOL2 SDF SMILES Flexibase

19441177

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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)	1.43	6.78	-45.32	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.23	-22.52	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

19441179

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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)	1.43	6.85	-45.66	0	7	-1	96	270.272	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.31	-22.84	1	7	0	98	271.28	2	↓ MOL2 SDF SMILES Flexibase

19442082

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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	9.14	-48.82	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.6	-21.73	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

19442084

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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	9.2	-48.99	0	6	-1	83	269.284	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	9.66	-21.98	1	6	0	85	270.292	2	↓ MOL2 SDF SMILES Flexibase

53356130

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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)	6.26	15.55	-19.94	0	8	0	92	473.577	7	↓ MOL2 SDF SMILES Flexibase

53356138

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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)	6.26	15.59	-18.32	0	8	0	92	473.577	7	↓ MOL2 SDF SMILES Flexibase

71602873

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	3.78	-31.24	1	2	1	26	139.222	1	↓ MOL2 SDF SMILES Flexibase

53563290

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13132375

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	5.97	-52.1	0	6	-1	80	300.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	8.12	-18.9	1	6	0	76	301.346	4	↓ MOL2 SDF SMILES Flexibase

21527694

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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)	5.46	12.5	-17.29	1	5	0	59	471.358	4	↓ MOL2 SDF SMILES Flexibase

21527695

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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)	5.46	12.77	-16.43	1	5	0	59	471.358	4	↓ MOL2 SDF SMILES Flexibase

21527697

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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)	5.46	12.51	-18.26	1	5	0	59	471.358	4	↓ MOL2 SDF SMILES Flexibase

21527698

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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)	5.46	12.78	-17.3	1	5	0	59	471.358	4	↓ MOL2 SDF SMILES Flexibase

21527700

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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)	5.51	11.82	-18.52	1	6	0	69	501.384	5	↓ MOL2 SDF SMILES Flexibase

21527702

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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)	5.51	12.1	-17.62	1	6	0	69	501.384	5	↓ MOL2 SDF SMILES Flexibase

21527707

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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)	5.50	11.74	-16.14	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

21527709

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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)	5.50	12	-17.1	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

21527710

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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)	5.54	11.78	-18.39	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

21527712

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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)	5.54	12.06	-17.44	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

53598511

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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	11.52	-31.01	1	2	1	26	356.342	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.82	11.22	-8.33	0	2	0	25	355.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.82	11.83	-26.09	1	2	1	26	356.342	4	↓ MOL2 SDF SMILES Flexibase

53598512

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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)	5.80	11.51	-24.64	1	2	1	26	356.342	4	↓ MOL2 SDF SMILES Flexibase

53598513

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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)	5.46	10.39	-31.25	1	2	1	26	342.315	4	↓ MOL2 SDF SMILES Flexibase

53598514

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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)	4.66	9.08	-32.51	1	2	1	26	293.843	3	↓ MOL2 SDF SMILES Flexibase

53598515

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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)	5.06	9.49	-25.19	1	2	1	26	328.288	3	↓ MOL2 SDF SMILES Flexibase

53598516

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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	9.51	-31.51	1	2	1	26	328.288	3	↓ MOL2 SDF SMILES Flexibase

21540559

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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)	5.54	12.84	-11.51	0	4	0	43	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.98	-6.94	1	4	0	46	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.17	-42.78	1	4	1	45	430.212	3	↓ MOL2 SDF SMILES Flexibase

21540562

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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)	5.54	13.33	-11.93	0	4	0	43	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.99	-7.14	1	4	0	46	429.204	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.65	-43.23	1	4	1	45	430.212	3	↓ MOL2 SDF SMILES Flexibase

21540619

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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)	4.84	13.2	-15.75	0	7	0	89	466.217	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	13.93	-30.64	0	7	-1	90	465.209	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.51	-52.85	1	7	1	91	467.225	4	↓ MOL2 SDF SMILES Flexibase

21540622

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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)	4.84	13.65	-16.75	0	7	0	89	466.217	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	13.93	-30.64	0	7	-1	90	465.209	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.97	-53.8	1	7	1	91	467.225	4	↓ MOL2 SDF SMILES Flexibase

21540705

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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)	4.37	11.48	-15.17	0	6	0	62	436.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.64	-10.38	1	6	0	64	436.821	5	↓ MOL2 SDF SMILES Flexibase

21540707

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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)	4.37	11.96	-15.5	0	6	0	62	436.821	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.64	-10.57	1	6	0	64	436.821	5	↓ MOL2 SDF SMILES Flexibase

53633925

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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)	5.81	10.35	-7.58	1	4	0	45	407.559	5	↓ MOL2 SDF SMILES Flexibase

53633927

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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)	5.81	10.36	-7.51	1	4	0	45	407.559	5	↓ MOL2 SDF SMILES Flexibase

13127490

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13127491

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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)	3.47	9.97	-64.51	0	8	-1	101	475.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.42	-114.48	0	8	-2	102	474.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	10.39	-21.98	1	8	0	98	476.356	5	↓ MOL2 SDF SMILES Flexibase

13127491

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13127490

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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)	3.47	10.88	-27.92	1	8	0	102	476.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	10.43	-64.2	0	8	-1	101	475.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	11.27	-44.2	1	8	-1	103	475.348	4	↓ MOL2 SDF SMILES Flexibase

13127509

Analogs

13127510

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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)	2.33	13.89	-27.15	0	8	0	90	435.871	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	14.74	-62.16	0	8	-1	91	434.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	15.23	-28.86	2	8	1	94	436.879	4	↓ MOL2 SDF SMILES Flexibase

13127510

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13127509

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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)	2.33	14.34	-26.95	0	8	0	90	435.871	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	14.72	-62.24	0	8	-1	91	434.863	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	15.21	-28.89	2	8	1	94	436.879	4	↓ MOL2 SDF SMILES Flexibase

13127578

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13127579

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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)	3.03	7.87	-18.58	0	8	0	84	365.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.67	-36.01	1	8	1	85	366.401	5	↓ MOL2 SDF SMILES Flexibase

13127579

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13127578

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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)	3.03	8.3	-18.37	0	8	0	84	365.393	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.51	-28.59	2	8	1	88	366.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.17	-37.35	1	8	1	85	366.401	5	↓ MOL2 SDF SMILES Flexibase

13127581

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13127582

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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)	3.09	9.19	-18.5	0	7	0	68	348.41	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.09	10.05	-35.81	2	7	1	73	349.418	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.79	-50.67	3	7	0	74	350.426	4	↓ MOL2 SDF SMILES Flexibase

13127582

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13127581

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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)	3.09	9.62	-17.71	0	7	0	68	348.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.79	-50.7	3	7	0	74	350.426	4	↓ MOL2 SDF SMILES Flexibase

13127584

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13127585
13127594
13127596
522581
522582

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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)	3.98	12.62	-14.54	0	5	0	52	332.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	13.14	-31.49	1	5	1	54	333.415	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34150
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 = 34150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34150&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": "34150"        

    });
</script>

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