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ZINC Item

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36878775

Analogs

20133782

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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	10.63	-39.14	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.4	-3.51	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

36878776

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20133782

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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	10.63	-38.65	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	9.7	-3.35	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

37072622

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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)	4.16	10.84	-32.19	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase

37072623

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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)	4.16	10.54	-33.47	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase

37072624

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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)	4.16	10.56	-33.27	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase

37072625

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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)	4.16	10.85	-32.22	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase

37088060

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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)	2.56	10.01	-28.05	2	3	0	57	301.411	5	↓ MOL2 SDF SMILES Flexibase

37088061

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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)	2.56	10.31	-28.04	2	3	0	57	301.411	5	↓ MOL2 SDF SMILES Flexibase

37088062

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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)	2.56	10.3	-28	2	3	0	57	301.411	5	↓ MOL2 SDF SMILES Flexibase

37088063

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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)	2.56	10	-27.68	2	3	0	57	301.411	5	↓ MOL2 SDF SMILES Flexibase

70089981

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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)	3.79	10.05	-34.47	2	1	1	17	272.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.99	-3.6	1	1	0	12	271.429	3	↓ MOL2 SDF SMILES Flexibase

70089982

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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)	3.79	9.39	-34.65	2	1	1	17	272.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.92	-3.29	1	1	0	12	271.429	3	↓ MOL2 SDF SMILES Flexibase

70089983

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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)	3.79	9.4	-34.5	2	1	1	17	272.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.21	-3.5	1	1	0	12	271.429	3	↓ MOL2 SDF SMILES Flexibase

70089984

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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)	3.79	10.06	-34.64	2	1	1	17	272.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	9.23	-2.81	1	1	0	12	271.429	3	↓ MOL2 SDF SMILES Flexibase

41202932

Analogs

41202935
41202938
41202941
20546284
20546285

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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)	4.21	11.15	-34.65	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	10.07	-3.42	1	1	0	12	285.456	4	↓ MOL2 SDF SMILES Flexibase

41202935

Analogs

41202938
41202941
41202932
20546284
20546285

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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)	4.21	10.48	-34.68	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	10.01	-3.18	1	1	0	12	285.456	4	↓ MOL2 SDF SMILES Flexibase

41202938

Analogs

41202941
41202932
41202935
20546284
20546285

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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)	4.21	10.48	-34.6	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	10.28	-3.46	1	1	0	12	285.456	4	↓ MOL2 SDF SMILES Flexibase

41202941

Analogs

41202932
41202935
41202938
20546284

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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)	4.21	11.17	-34.72	2	1	1	17	286.464	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	10.31	-2.66	1	1	0	12	285.456	4	↓ MOL2 SDF SMILES Flexibase

48970280

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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)	3.25	6.32	-45.1	3	2	1	31	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.48	-119.87	4	2	2	32	302.487	5	↓ MOL2 SDF SMILES Flexibase

48970281

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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)	3.25	6.86	-48.46	3	2	1	31	301.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.72	-123.66	4	2	2	32	302.487	5	↓ MOL2 SDF SMILES Flexibase

48971715

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	6.76	-47.31	3	2	1	31	321.897	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.65	-122.16	4	2	2	32	322.905	4	↓ MOL2 SDF SMILES Flexibase

48971716

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	7.91	-43.46	3	2	1	31	321.897	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.74	-128.47	4	2	2	32	322.905	4	↓ MOL2 SDF SMILES Flexibase

37230747

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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)	4.15	9.38	-34.86	2	1	1	17	337.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.91	-3.12	1	1	0	12	336.298	3	↓ MOL2 SDF SMILES Flexibase

37230748

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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)	4.15	10.04	-34.04	2	1	1	17	337.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	8.98	-3.29	1	1	0	12	336.298	3	↓ MOL2 SDF SMILES Flexibase

37230749

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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)	4.15	10.03	-34.16	2	1	1	17	337.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.21	-2.46	1	1	0	12	336.298	3	↓ MOL2 SDF SMILES Flexibase

37230750

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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)	4.15	9.38	-34.85	2	1	1	17	337.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.15	9.18	-3.46	1	1	0	12	336.298	3	↓ MOL2 SDF SMILES Flexibase

49529133

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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)	3.95	9.67	-35.4	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase

49529134

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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)	3.95	9.35	-36.9	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase

49529135

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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)	3.95	9.37	-36.85	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase

49529136

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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)	3.95	9.66	-35.43	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase

49541271

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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)	4.48	11.14	-33.39	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

49541272

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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)	4.48	10.84	-34.28	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

49541273

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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)	4.48	10.82	-34.39	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

49541274

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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)	4.48	11.14	-33.38	2	1	1	17	286.464	5	↓ MOL2 SDF SMILES Flexibase

38123546

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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	5.17	-33.53	3	3	1	46	304.435	5	↓ MOL2 SDF SMILES Flexibase

38123547

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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	5.18	-34.01	3	3	1	46	304.435	5	↓ MOL2 SDF SMILES Flexibase

38123746

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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)	3.92	6.72	-30.95	3	2	1	37	302.463	4	↓ MOL2 SDF SMILES Flexibase

38123747

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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)	3.92	6.72	-31.39	3	2	1	37	302.463	4	↓ MOL2 SDF SMILES Flexibase

38123752

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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)	3.20	5.87	-30.69	3	2	1	37	274.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	4.81	-4.07	2	2	0	32	273.401	4	↓ MOL2 SDF SMILES Flexibase

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	5.88	-31.05	3	2	1	37	274.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	4.66	-4.62	2	2	0	32	273.401	4	↓ MOL2 SDF SMILES Flexibase

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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 = 122346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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