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52445349

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	4.86	-93.9	3	4	2	47	197.282	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	3.41	-37.45	2	4	1	42	196.274	5	↓ MOL2 SDF SMILES Flexibase

52445351

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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)	1.00	5.72	-93.81	3	4	2	47	211.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	4.34	-37.31	2	4	1	42	210.301	6	↓ MOL2 SDF SMILES Flexibase

52445353

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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)	1.51	6.47	-95.17	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase

52445355

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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	6.24	-92.15	3	4	2	47	225.336	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	5.02	-37.01	2	4	1	42	224.328	6	↓ MOL2 SDF SMILES Flexibase

52445359

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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)	1.81	6.67	-91.2	3	4	2	47	239.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	5.43	-37.06	2	4	1	42	238.355	6	↓ MOL2 SDF SMILES Flexibase

52445360

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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	7.17	-95.97	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase

52445428

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.25	2.99	-98.87	4	4	2	58	183.255	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	2.59	-37.55	3	4	1	56	182.247	4	↓ MOL2 SDF SMILES Flexibase

52449016

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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)	1.51	6.38	-93.01	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.93	-38.7	2	4	1	42	224.328	7	↓ MOL2 SDF SMILES Flexibase

52449018

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	7.24	-92.92	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.86	-38.59	2	4	1	42	238.355	8	↓ MOL2 SDF SMILES Flexibase

52449020

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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)	2.38	8	-94.34	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase

52449022

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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)	2.18	7.76	-91.39	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.55	-38.63	2	4	1	42	252.382	8	↓ MOL2 SDF SMILES Flexibase

52449027

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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)	2.69	8.18	-90.48	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.95	-38.3	2	4	1	42	266.409	8	↓ MOL2 SDF SMILES Flexibase

52449030

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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)	2.63	8.69	-94.78	3	4	2	47	267.417	9	↓ MOL2 SDF SMILES Flexibase

52449105

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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)	1.13	4.51	-98.06	4	4	2	58	211.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.11	-38.95	3	4	1	56	210.301	6	↓ MOL2 SDF SMILES Flexibase

52451980

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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)	1.00	5.64	-91.74	3	4	2	47	211.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	4.19	-38.16	2	4	1	42	210.301	6	↓ MOL2 SDF SMILES Flexibase

52451982

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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	6.46	-92.03	3	4	2	47	225.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.08	-36.26	2	4	1	42	224.328	7	↓ MOL2 SDF SMILES Flexibase

52451984

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	7.21	-93.43	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase

52451987

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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)	1.68	7.02	-90.95	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.83	-37.84	2	4	1	42	238.355	7	↓ MOL2 SDF SMILES Flexibase

52451993

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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)	2.19	7.43	-89.17	3	4	2	47	253.39	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.21	-37.75	2	4	1	42	252.382	7	↓ MOL2 SDF SMILES Flexibase

52451995

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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)	2.13	7.94	-93.43	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase

52452085

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	3.73	-97.14	4	4	2	58	197.282	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	3.32	-36.52	3	4	1	56	196.274	5	↓ MOL2 SDF SMILES Flexibase

52503543

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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)	1.55	5.97	-94.09	3	4	2	47	265.279	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.93	-40.89	2	4	1	46	264.271	7	↓ MOL2 SDF SMILES Flexibase

52503544

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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	6.83	-94.05	3	4	2	47	279.306	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	4.79	-39.93	2	4	1	46	278.298	8	↓ MOL2 SDF SMILES Flexibase

52503545

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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)	2.43	7.58	-95.44	3	4	2	47	293.333	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.54	-40.8	2	4	1	46	292.325	9	↓ MOL2 SDF SMILES Flexibase

52503546

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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)	2.23	7.34	-92.51	3	4	2	47	293.333	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.31	-38.47	2	4	1	46	292.325	8	↓ MOL2 SDF SMILES Flexibase

52503548

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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)	2.74	7.76	-91.52	3	4	2	47	307.36	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	5.74	-36.26	2	4	1	46	306.352	8	↓ MOL2 SDF SMILES Flexibase

52503549

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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)	2.68	8.27	-95.85	3	4	2	47	307.36	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.24	-40.65	2	4	1	46	306.352	9	↓ MOL2 SDF SMILES Flexibase

52503563

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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	4.09	-99.15	4	4	2	58	251.252	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	1.65	-6.99	2	4	0	55	249.236	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.06	-46.39	3	4	1	57	250.244	6	↓ MOL2 SDF SMILES Flexibase

52512501

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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)	2.07	7.17	-94.02	3	4	2	47	239.363	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.71	-39.48	2	4	1	42	238.355	8	↓ MOL2 SDF SMILES Flexibase

52512503

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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)	2.44	8.02	-93.95	3	4	2	47	253.39	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.65	-39.29	2	4	1	42	252.382	9	↓ MOL2 SDF SMILES Flexibase

52512504

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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)	2.94	8.78	-95.26	3	4	2	47	267.417	10	↓ MOL2 SDF SMILES Flexibase

52512506

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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)	2.74	8.54	-92.36	3	4	2	47	267.417	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	7.33	-39.31	2	4	1	42	266.409	9	↓ MOL2 SDF SMILES Flexibase

52512510

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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	8.95	-91.45	3	4	2	47	281.444	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.73	-39.04	2	4	1	42	280.436	9	↓ MOL2 SDF SMILES Flexibase

52512512

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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	9.47	-96.11	3	4	2	47	281.444	10	↓ MOL2 SDF SMILES Flexibase

52512549

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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)	1.69	5.29	-98.98	4	4	2	58	225.336	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.89	-39.67	3	4	1	56	224.328	7	↓ MOL2 SDF SMILES Flexibase

52515746

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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	7.06	-92.76	3	4	2	47	239.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	5.61	-37.98	2	4	1	42	238.355	7	↓ MOL2 SDF SMILES Flexibase

52515748

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	7.57	-94.07	3	4	2	47	253.39	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.54	-36.01	2	4	1	42	252.382	8	↓ MOL2 SDF SMILES Flexibase

52515750

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	8.32	-95.6	3	4	2	47	267.417	9	↓ MOL2 SDF SMILES Flexibase

52515752

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	8.07	-92.54	3	4	2	47	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.85	-38.87	2	4	1	42	266.409	8	↓ MOL2 SDF SMILES Flexibase

52515755

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	8.49	-91.68	3	4	2	47	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.26	-38.62	2	4	1	42	280.436	8	↓ MOL2 SDF SMILES Flexibase

52515757

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	9.37	-94.9	3	4	2	47	281.444	9	↓ MOL2 SDF SMILES Flexibase

52515790

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	5.19	-97.8	4	4	2	58	225.336	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.41	-37.09	3	4	1	56	224.328	6	↓ MOL2 SDF SMILES Flexibase

52542438

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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)	0.61	4.8	-90.9	3	5	2	56	241.335	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	2.98	-42.49	2	5	1	55	240.327	8	↓ MOL2 SDF SMILES Flexibase

52542439

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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)	0.99	5.66	-90.76	3	5	2	56	255.362	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	3.84	-41.65	2	5	1	55	254.354	9	↓ MOL2 SDF SMILES Flexibase

52542440

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	6.41	-92.2	3	5	2	56	269.389	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	4.59	-42.43	2	5	1	55	268.381	10	↓ MOL2 SDF SMILES Flexibase

52542441

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	6.17	-89.16	3	5	2	56	269.389	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	4.36	-39.47	2	5	1	55	268.381	9	↓ MOL2 SDF SMILES Flexibase

52542443

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	6.61	-88.21	3	5	2	56	283.416	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.78	-37.9	2	5	1	55	282.408	9	↓ MOL2 SDF SMILES Flexibase

52542444

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.11	-92.47	3	5	2	56	283.416	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.28	-42.26	2	5	1	55	282.408	10	↓ MOL2 SDF SMILES Flexibase

52542463

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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)	0.24	2.92	-96.1	4	5	2	67	227.308	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	0.67	-6.44	2	5	0	65	225.292	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	1.07	-47.96	3	5	1	66	226.3	7	↓ MOL2 SDF SMILES Flexibase

69485833

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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)	2.50	7.72	-34.71	1	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 235667
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 = 235667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=235667&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": "235667"        

    });
</script>

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