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62038351

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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)	3.90	10.72	-98.98	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.86	-31.27	2	2	1	16	293.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.49	-39.91	2	2	1	20	293.45	6	↓ MOL2 SDF SMILES Flexibase

62038352

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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)	3.90	10.33	-93.85	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.9	-32.05	2	2	1	16	293.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	8.11	-39.97	2	2	1	20	293.45	6	↓ MOL2 SDF SMILES Flexibase

62038357

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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)	3.53	10.08	-100.66	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.8	-39.45	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

62038358

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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)	3.53	10.06	-98.35	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.23	-38.86	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

62038359

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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)	3.53	9.67	-93.91	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.67	-39.56	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

62038360

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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)	3.53	10.16	-99.41	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.65	-39.8	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

37209095

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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)	4.08	10.9	-109.07	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	9.81	-34.65	2	2	1	16	293.45	7	↓ MOL2 SDF SMILES Flexibase

37209096

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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)	4.08	11.01	-107.97	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	10.02	-34.84	2	2	1	16	293.45	7	↓ MOL2 SDF SMILES Flexibase

37209097

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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)	3.57	10.16	-107.54	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.07	-33.92	2	2	1	16	279.423	6	↓ MOL2 SDF SMILES Flexibase

37209098

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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)	3.57	10.26	-106.54	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.28	-34.1	2	2	1	16	279.423	6	↓ MOL2 SDF SMILES Flexibase

37209099

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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	9.55	-106.96	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.48	-36.31	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209100

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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	9.62	-106.14	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.62	-35.27	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209101

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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	9.62	-106.17	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.41	-36.07	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209102

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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	9.52	-107.23	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.41	-35.04	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209340

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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	9.39	-104.88	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.3	-34.05	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

37209341

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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	9.5	-103.97	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.51	-34.22	2	3	1	26	291.459	7	↓ MOL2 SDF SMILES Flexibase

37209342

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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	8.78	-104.49	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.71	-36.5	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase

37209343

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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	8.85	-103.63	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.85	-35.44	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase

37209344

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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	8.85	-103.63	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.64	-36.4	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase

37209345

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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	8.75	-104.57	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	7.65	-35.08	2	3	1	26	277.432	6	↓ MOL2 SDF SMILES Flexibase

37209570

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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)	4.03	10.88	-102.02	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.78	-33.86	2	2	1	16	293.45	7	↓ MOL2 SDF SMILES Flexibase

37209571

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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)	4.03	10.98	-100.54	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	9.98	-33.78	2	2	1	16	293.45	7	↓ MOL2 SDF SMILES Flexibase

37209572

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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)	3.53	10.12	-100.51	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	9.03	-33.26	2	2	1	16	279.423	6	↓ MOL2 SDF SMILES Flexibase

37209573

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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)	3.53	10.23	-99.11	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	9.24	-33.15	2	2	1	16	279.423	6	↓ MOL2 SDF SMILES Flexibase

37209574

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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)	3.15	9.51	-98.73	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.44	-34.31	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209575

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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)	3.15	9.59	-98.73	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.59	-34.31	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209576

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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)	3.15	9.59	-98.37	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.38	-34.51	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209577

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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)	3.15	9.48	-100.25	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	8.38	-34.35	2	2	1	16	265.396	5	↓ MOL2 SDF SMILES Flexibase

37209692

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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)	4.70	11.02	-104.42	3	2	2	21	331.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	9.92	-33.06	2	2	1	16	330.323	6	↓ MOL2 SDF SMILES Flexibase

37209693

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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)	4.70	11.12	-102.95	3	2	2	21	331.331	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	10.12	-33.04	2	2	1	16	330.323	6	↓ MOL2 SDF SMILES Flexibase

37209694

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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)	4.32	10.39	-102.51	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.32	-34.31	2	2	1	16	316.296	5	↓ MOL2 SDF SMILES Flexibase

37209695

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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)	4.32	10.47	-102.49	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.47	-34.14	2	2	1	16	316.296	5	↓ MOL2 SDF SMILES Flexibase

37209696

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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)	4.32	10.47	-102.13	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.26	-34.41	2	2	1	16	316.296	5	↓ MOL2 SDF SMILES Flexibase

37209697

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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)	4.32	10.36	-104.06	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	9.26	-34.12	2	2	1	16	316.296	5	↓ MOL2 SDF SMILES Flexibase

37209818

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37777265
37777266
37777271
37777272
37777273

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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)	3.91	10.82	-103.18	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.74	-32.86	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase

37209819

Analogs

37777265
37777266
37777271
37777272
37777273

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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)	3.91	10.94	-102.14	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	9.95	-33.01	2	2	1	16	275.46	7	↓ MOL2 SDF SMILES Flexibase

37209820

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37777265
37777266
37777271
37777272
37777273

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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)	3.41	10.09	-101.8	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9	-32.23	2	2	1	16	261.433	6	↓ MOL2 SDF SMILES Flexibase

37209821

Analogs

37777265
37777266
37777271
37777272
37777273

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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)	3.41	10.2	-100.73	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.21	-32.4	2	2	1	16	261.433	6	↓ MOL2 SDF SMILES Flexibase

37209822

Analogs

37777265
37777266
37777271
37777272
37777273

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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)	3.04	9.48	-101.22	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.41	-34.57	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase

37209823

Analogs

37777265
37777266
37777271
37777272
37777273

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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)	3.04	9.55	-100.37	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.55	-33.57	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase

37209824

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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)	3.04	9.55	-100.34	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.34	-34.47	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase

37209825

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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)	3.04	9.45	-101.44	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.35	-33.36	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase

37219888

Analogs

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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)	2.84	9.55	-83.81	3	3	2	21	291.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.73	-35.25	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.38	-37.19	2	3	1	23	290.475	6	↓ MOL2 SDF SMILES Flexibase

37219890

Analogs

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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)	2.84	9.68	-80.26	3	3	2	21	291.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.88	-34.38	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.25	-38.2	2	3	1	23	290.475	6	↓ MOL2 SDF SMILES Flexibase

37219892

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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)	2.84	9.48	-82.63	3	3	2	21	291.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.64	-35.39	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.29	-37.84	2	3	1	23	290.475	6	↓ MOL2 SDF SMILES Flexibase

37219894

Analogs

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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)	2.84	9.48	-80.29	3	3	2	21	291.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.67	-34.29	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.41	-37.72	2	3	1	23	290.475	6	↓ MOL2 SDF SMILES Flexibase

37220242

Analogs

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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)	4.59	11.35	-107.74	3	2	2	21	310.913	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	10.26	-33.86	2	2	1	16	309.905	7	↓ MOL2 SDF SMILES Flexibase

37220244

Analogs

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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)	4.59	11.46	-106.72	3	2	2	21	310.913	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	10.47	-34.04	2	2	1	16	309.905	7	↓ MOL2 SDF SMILES Flexibase

37220245

Analogs

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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)	4.09	10.61	-106.3	3	2	2	21	296.886	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.52	-33.24	2	2	1	16	295.878	6	↓ MOL2 SDF SMILES Flexibase

37220247

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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)	4.09	10.72	-105.19	3	2	2	21	296.886	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	9.73	-33.39	2	2	1	16	295.878	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18220
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 = 18220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18220&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": "18220"        

    });
</script>

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