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ZINC Item

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11818263

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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)	2.31	-1.8	-45.77	3	2	1	32	325.498	3	↓ MOL2 SDF SMILES Flexibase

11820546

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11820547

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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	-1.91	-46.31	2	4	1	47	347.533	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	-1.7	-93.67	3	4	2	49	348.541	3	↓ MOL2 SDF SMILES Flexibase

11820547

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11820546

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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	-1.88	-47	2	4	1	47	347.533	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	-1.74	-92.16	3	4	2	49	348.541	3	↓ MOL2 SDF SMILES Flexibase

11841106

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11841108

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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	-3.83	-44.26	2	4	1	43	373.608	6	↓ MOL2 SDF SMILES Flexibase

11841108

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11841106

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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	-3.76	-44.15	2	4	1	43	373.608	6	↓ MOL2 SDF SMILES Flexibase

11841191

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11841193

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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)	2.66	-2.54	-48.95	2	2	1	26	282.454	2	↓ MOL2 SDF SMILES Flexibase

11841193

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11841191

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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)	2.66	-2.53	-48.68	2	2	1	26	282.454	2	↓ MOL2 SDF SMILES Flexibase

11843903

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11843904

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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	-2.41	-63.19	2	4	1	46	367.56	6	↓ MOL2 SDF SMILES Flexibase

11843904

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11843903

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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	-2.44	-62.67	2	4	1	46	367.56	6	↓ MOL2 SDF SMILES Flexibase

12005428

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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)	1.95	-1.84	-55.33	1	4	1	34	407.625	4	↓ MOL2 SDF SMILES Flexibase

12005482

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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)	2.48	-1.27	-45.92	1	5	1	43	437.651	5	↓ MOL2 SDF SMILES Flexibase

12030267

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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)	1.74	-3.05	-51.06	2	5	1	52	411.613	7	↓ MOL2 SDF SMILES Flexibase

23358349

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23358350

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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	10.89	-39.65	1	2	1	8	351.605	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.43	-3.48	0	2	0	6	350.597	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	13.02	-115.43	2	2	2	9	352.613	5	↓ MOL2 SDF SMILES Flexibase

23358350

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23358349

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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	-42.95	1	2	1	8	351.605	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.58	-3.36	0	2	0	6	350.597	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	13.03	-118.84	2	2	2	9	352.613	5	↓ MOL2 SDF SMILES Flexibase

23361049

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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)	2.59	6.78	-42.83	2	4	1	37	397.63	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	6.83	-41.93	2	4	1	37	397.63	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	4.63	-6.07	1	4	0	36	396.622	7	↓ MOL2 SDF SMILES Flexibase

23368134

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23368138

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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)	1.31	5.38	-33.51	3	4	1	50	340.538	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.14	-7.92	2	4	0	48	339.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.73	-106.32	4	4	2	54	341.546	4	↓ MOL2 SDF SMILES Flexibase

23368138

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23368134

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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)	1.31	5.4	-32.66	3	4	1	50	340.538	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.22	-7.7	2	4	0	48	339.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.69	-103.98	4	4	2	54	341.546	4	↓ MOL2 SDF SMILES Flexibase

23368504

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23368508

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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	4.32	-57.74	4	7	1	90	371.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	2.1	-18.14	3	7	0	89	370.548	5	↓ MOL2 SDF SMILES Flexibase

23368508

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23368504

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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	4.11	-59.11	4	7	1	90	371.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	1.83	-18.83	3	7	0	89	370.548	5	↓ MOL2 SDF SMILES Flexibase

23368776

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23368780

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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)	4.20	12.54	-39.51	1	2	1	8	391.67	5	↓ MOL2 SDF SMILES Flexibase

23368780

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23368776

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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)	4.20	12.56	-41.23	1	2	1	8	391.67	5	↓ MOL2 SDF SMILES Flexibase

59311950

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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)	1.20	8.02	-9.31	1	4	0	43	306.46	4	↓ MOL2 SDF SMILES Flexibase

65493500

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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)	1.19	2.65	-2.21	1	2	0	15	258.456	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.99	-40.94	2	2	1	20	259.464	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	6.53	-113.71	3	2	2	21	260.472	1	↓ MOL2 SDF SMILES Flexibase

65493519

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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)	2.06	9.08	-28.87	1	2	1	17	281.47	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.73	-5.69	0	2	0	16	280.462	2	↓ MOL2 SDF SMILES Flexibase

65493522

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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)	2.06	8.83	-29	1	2	1	17	281.47	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.66	-4.38	0	2	0	16	280.462	2	↓ MOL2 SDF SMILES Flexibase

55119240

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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)	4.22	10.02	-6.3	0	2	0	20	369.983	3	↓ MOL2 SDF SMILES Flexibase

55119241

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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)	4.22	10	-5.23	0	2	0	20	369.983	3	↓ MOL2 SDF SMILES Flexibase

55120045

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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)	3.93	9.71	-10.51	0	3	0	30	379.591	5	↓ MOL2 SDF SMILES Flexibase

55120046

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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)	3.93	9.66	-8.84	0	3	0	30	379.591	5	↓ MOL2 SDF SMILES Flexibase

65508442

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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)	2.08	8.82	-46.53	1	4	0	48	356.557	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.38	-46.87	0	4	-1	47	355.549	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	11.36	-80.69	2	4	1	49	357.565	3	↓ MOL2 SDF SMILES Flexibase

65528932

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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)	1.22	5.24	-48.23	2	4	1	42	340.538	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.04	-6.12	1	4	0	37	339.53	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.71	-111.49	3	4	2	43	341.546	5	↓ MOL2 SDF SMILES Flexibase

65528934

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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)	1.22	5.11	-51.06	2	4	1	42	340.538	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	3.38	-6.4	1	4	0	37	339.53	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.57	-106.49	3	4	2	43	341.546	5	↓ MOL2 SDF SMILES Flexibase

65535457

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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)	0.60	4.64	-37.17	3	4	1	58	259.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	3.79	-7.68	2	4	0	54	258.416	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.81	-31.9	2	4	0	56	258.416	3	↓ MOL2 SDF SMILES Flexibase

65535461

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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)	0.60	4.96	-36.68	3	4	1	58	259.424	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.72	-31	2	4	0	56	258.416	3	↓ MOL2 SDF SMILES Flexibase

67432998

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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)	0.73	3.95	-51.49	4	4	1	68	277.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	2.72	-8.26	3	4	0	64	276.456	4	↓ MOL2 SDF SMILES Flexibase

67433576

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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)	2.37	9.34	-48.01	2	3	1	34	320.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.09	-7.44	1	3	0	30	319.499	5	↓ MOL2 SDF SMILES Flexibase

67434781

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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)	3.33	8.59	-43.06	2	2	1	26	298.497	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.36	-4.85	1	2	0	21	297.489	6	↓ MOL2 SDF SMILES Flexibase

67447017

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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)	0.96	6.04	-6.93	1	4	0	43	272.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	7.1	-43.04	2	4	1	47	273.451	4	↓ MOL2 SDF SMILES Flexibase

67447018

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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)	0.96	6.12	-6.92	1	4	0	43	272.443	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	7.13	-43.08	2	4	1	47	273.451	4	↓ MOL2 SDF SMILES Flexibase

67472676

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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)	1.05	4.02	-36.59	3	3	1	37	291.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.25	-112.81	4	3	2	41	292.514	5	↓ MOL2 SDF SMILES Flexibase

67472677

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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)	1.05	4.02	-36.62	3	3	1	37	291.506	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	5.25	-112.83	4	3	2	41	292.514	5	↓ MOL2 SDF SMILES Flexibase

67473080

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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)	1.25	3.87	-6.68	1	4	0	39	287.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.81	-43.77	2	4	1	44	288.462	5	↓ MOL2 SDF SMILES Flexibase

67473081

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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)	1.25	3.76	-6.58	1	4	0	39	287.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.92	-47.09	2	4	1	44	288.462	5	↓ MOL2 SDF SMILES Flexibase

67473366

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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)	1.97	5.85	-36.41	3	3	1	45	272.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.93	-6.15	2	3	0	41	271.455	4	↓ MOL2 SDF SMILES Flexibase

67473367

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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)	1.97	6.31	-32.55	3	3	1	45	272.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.19	-4.85	2	3	0	41	271.455	4	↓ MOL2 SDF SMILES Flexibase

67491049

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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)	1.77	7.56	-50.62	2	3	1	37	303.517	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	6.33	-9.72	1	3	0	32	302.509	4	↓ MOL2 SDF SMILES Flexibase

67541378

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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)	0.80	8.37	-55.51	2	4	1	47	273.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	7.14	-11.94	1	4	0	43	272.443	5	↓ MOL2 SDF SMILES Flexibase

67560458

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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)	0.95	7.64	-11.41	0	5	0	43	342.534	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	9.78	-53.54	1	5	1	44	343.542	3	↓ MOL2 SDF SMILES Flexibase

67560461

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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)	0.95	7.46	-10.46	0	5	0	43	342.534	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	9.62	-52.81	1	5	1	44	343.542	3	↓ MOL2 SDF SMILES Flexibase

67562204

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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)	2.59	7.94	-40.82	2	3	1	35	314.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	6.72	-5.63	1	3	0	30	313.488	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51251
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 = 51251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51251&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": "51251"        

    });
</script>

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