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69798037

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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)	0.92	2.98	-56.05	3	3	1	48	225.337	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.66	-6.89	2	3	0	46	224.329	1	↓ MOL2 SDF SMILES Flexibase

69798039

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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)	0.92	3.14	-49.56	3	3	1	48	225.337	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.59	-6.51	2	3	0	46	224.329	1	↓ MOL2 SDF SMILES Flexibase

69798041

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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)	0.92	3.15	-49.55	3	3	1	48	225.337	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.47	-8.69	2	3	0	46	224.329	1	↓ MOL2 SDF SMILES Flexibase

69798043

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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)	0.92	2.97	-56.1	3	3	1	48	225.337	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	2.59	-7.38	2	3	0	46	224.329	1	↓ MOL2 SDF SMILES Flexibase

69798044

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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)	1.29	3.99	-56.65	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.66	-6.47	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798046

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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)	1.29	3.64	-49.5	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	4.62	-6.15	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798048

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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)	1.29	3.69	-49.34	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.7	-10.67	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798049

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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)	1.29	4.01	-55.9	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.63	-7.03	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798098

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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)	1.65	3.6	-61.03	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.28	-7.83	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798099

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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)	1.65	3.75	-51.1	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.22	-7.57	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798101

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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)	1.65	3.76	-51.09	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	4.09	-9.85	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798103

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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)	1.65	3.59	-61.09	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.21	-8.24	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798104

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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)	1.85	3.71	-58.06	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.39	-6.09	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798106

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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)	1.85	3.87	-52.81	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.32	-5.86	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798108

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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)	1.85	3.88	-52.89	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.2	-8.01	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798110

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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)	1.85	3.7	-58.15	3	3	1	48	304.233	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	3.32	-6.78	2	3	0	46	303.225	1	↓ MOL2 SDF SMILES Flexibase

69798119

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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)	1.14	3.78	-56.53	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.47	-7	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798120

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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)	1.14	3.83	-50.46	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	4.41	-6.61	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798124

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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)	1.14	3.95	-50.16	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	4.25	-8.87	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798126

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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)	1.14	3.77	-55.86	3	3	1	48	239.364	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.41	-7.59	2	3	0	46	238.356	1	↓ MOL2 SDF SMILES Flexibase

69798423

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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)	1.29	4.39	-55.74	3	3	1	48	239.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.97	-7.15	2	3	0	46	238.356	2	↓ MOL2 SDF SMILES Flexibase

69798425

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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)	1.29	4.08	-49.8	3	3	1	48	239.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.81	-7.49	2	3	0	46	238.356	2	↓ MOL2 SDF SMILES Flexibase

69798427

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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)	1.29	4.09	-49.83	3	3	1	48	239.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.78	-6.49	2	3	0	46	238.356	2	↓ MOL2 SDF SMILES Flexibase

69798429

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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)	1.29	3.98	-61.66	3	3	1	48	239.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	3.62	-7.1	2	3	0	46	238.356	2	↓ MOL2 SDF SMILES Flexibase

70292133

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	4.56	-56.5	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.25	-6.75	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70292134

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	4.62	-50.67	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.2	-6.38	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70292135

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	4.74	-50.28	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	5.04	-8.62	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70292136

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	4.57	-55.93	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.19	-7.28	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70294841

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	4.69	-55.75	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.48	-7.19	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70294842

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	4.72	-48.91	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.44	-7.55	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70294843

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	4.57	-49.7	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.26	-6.57	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70294844

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.67	4.6	-58.58	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	4.64	-7.72	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70294873

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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)	2.09	5.6	-61.49	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.88	-7.98	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

70294874

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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)	2.09	5.59	-50.79	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.34	-7.6	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

70294875

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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)	2.09	5.71	-49.6	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.4	-6.29	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

70294876

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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)	2.09	6	-55.59	3	3	1	48	267.418	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.68	-6.54	2	3	0	46	266.41	3	↓ MOL2 SDF SMILES Flexibase

70295045

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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)	2.03	5.01	-60.53	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.59	-6.66	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295046

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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)	2.03	4.69	-51.26	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.42	-6.81	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295047

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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)	2.03	4.7	-51.27	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.39	-6.12	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295048

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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)	2.03	4.59	-60.89	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.24	-6.74	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295061

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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)	2.22	5.12	-57.76	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.7	-7.26	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295062

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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)	2.22	4.81	-53.15	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.54	-7.68	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295063

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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)	2.22	4.82	-53.12	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.5	-6.22	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295064

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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)	2.22	4.71	-66.12	3	3	1	48	318.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.35	-7.43	2	3	0	46	317.252	2	↓ MOL2 SDF SMILES Flexibase

70295113

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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)	1.51	5.22	-55.56	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.81	-7.22	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70295114

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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	4.91	-49.55	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.64	-7.59	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70295115

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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	4.93	-49.57	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.62	-6.55	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70295116

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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	4.81	-61.56	3	3	1	48	253.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.46	-7.32	2	3	0	46	252.383	2	↓ MOL2 SDF SMILES Flexibase

70295181

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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)	1.79	5.14	-56.16	3	3	1	48	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	4.73	-7.08	2	3	0	46	252.383	3	↓ MOL2 SDF SMILES Flexibase

70295182

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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)	1.79	4.84	-49.94	3	3	1	48	253.391	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	4.57	-7.42	2	3	0	46	252.383	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 461756
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 = 461756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=461756&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": "461756"        

    });
</script>

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