ZINC 12

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ZINC Item

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53650870

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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)	2.04	6.36	-37.87	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.21	-114.64	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53650872

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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)	2.04	6.29	-38.36	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.18	-115.66	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53651285

Analogs

42467481
42467483

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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)	2.54	7.12	-38.59	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.97	-117.04	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53651286

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42467481
42467483

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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)	2.54	7.06	-39.14	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.95	-118.18	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53651702

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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	6.78	-36.12	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.72	-114.01	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53651703

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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	6.84	-36.64	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	8.72	-113.81	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53653132

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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)	2.78	7.81	-38.53	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.65	-117.22	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

53653134

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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)	2.78	7.6	-38.56	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.63	-119.39	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

53654208

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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)	1.91	5.67	-38.76	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.9	-101.62	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53654211

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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)	1.91	5.73	-38.64	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.96	-101.31	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53654753

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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)	2.42	6.42	-39.73	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	8.66	-103.46	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53654757

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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)	2.42	6.48	-39.65	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	8.71	-103.16	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53655638

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	6.2	-37.57	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.43	-101.26	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53655645

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	6.25	-37.4	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	8.48	-100.79	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

53658568

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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)	1.52	7.04	-102.49	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.81	-38.98	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.69	-35.63	2	3	1	26	269.434	7	↓ MOL2 SDF SMILES Flexibase

53658572

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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)	1.52	7.09	-101.73	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.86	-38.87	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.87	-35.42	2	3	1	26	269.434	7	↓ MOL2 SDF SMILES Flexibase

53659075

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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)	1.91	7.98	-97.39	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	5.74	-38.34	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase

53659803

Analogs

42471196

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	8.44	-97.32	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.21	-37.26	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase

53660539

Analogs

42471196

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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)	3.07	8.92	-96.67	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	6.68	-35.83	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase

53660977

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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)	1.52	7.12	-97.8	3	3	2	30	270.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.87	-38.3	2	3	1	29	269.434	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	5.9	-34.98	2	3	1	26	269.434	7	↓ MOL2 SDF SMILES Flexibase

36754270

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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)	1.53	2.96	-43.17	3	2	1	31	276.223	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	5.22	-110.74	4	2	2	32	277.231	2	↓ MOL2 SDF SMILES Flexibase

36866958

Analogs

42467481
42467483
42467537
42467539

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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)	1.03	3.64	-44.29	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.44	-121.21	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase

36866959

Analogs

42467481
42467483

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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)	1.03	3.55	-44.9	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.4	-122.31	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase

36866960

Analogs

37997577
37997578

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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)	0.91	5.17	-105.11	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	4.81	-34.62	3	2	1	30	211.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.93	-44.72	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase

36866961

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37997577
37997578

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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)	0.91	5.22	-104.81	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	4.84	-34.25	3	2	1	30	211.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.98	-44.6	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase

36866962

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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)	0.91	5.19	-101.39	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.94	-44.33	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase

37083012

Analogs

42472852
42472855
22213597
22213599

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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	3.59	-44.93	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.7	-124.07	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

37083013

Analogs

42472852
42472855
22213597
22213599

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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	4.46	-45.7	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.29	-118.49	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

61363793

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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	4.73	-37.59	2	2	1	20	225.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.81	-101.99	3	2	2	21	226.389	3	↓ MOL2 SDF SMILES Flexibase

61363795

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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	4.74	-37.6	2	2	1	20	225.381	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.81	-102.01	3	2	2	21	226.389	3	↓ MOL2 SDF SMILES Flexibase

61363796

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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	5.56	-36.31	2	2	1	20	239.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.65	-102.57	3	2	2	21	240.416	4	↓ MOL2 SDF SMILES Flexibase

61363798

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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	5.59	-36.46	2	2	1	20	239.408	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.65	-102.68	3	2	2	21	240.416	4	↓ MOL2 SDF SMILES Flexibase

61363800

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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	6.32	-37.22	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	8.41	-104.57	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

61363801

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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	6.3	-37.22	2	2	1	20	253.435	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	8.41	-104.54	3	2	2	21	254.443	5	↓ MOL2 SDF SMILES Flexibase

61363824

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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)	1.63	3.83	-40.36	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.64	-29.31	3	2	1	30	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.89	-109.72	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363825

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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)	1.63	3.62	-42.33	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.41	-31.79	3	2	1	30	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	5.71	-106.38	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363827

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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)	2.54	5.78	-37.18	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.53	-100.27	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

61363829

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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)	2.54	5.32	-37.09	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.42	-101.6	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

61363830

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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)	2.92	6.65	-35.83	2	2	1	20	253.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.38	-100.59	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase

61363831

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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)	2.92	6.18	-35.72	2	2	1	20	253.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.27	-102.14	3	2	2	21	254.443	4	↓ MOL2 SDF SMILES Flexibase

61363832

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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)	3.42	7.41	-36.63	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.14	-102.41	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

61363834

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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)	3.42	6.94	-36.51	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.03	-103.87	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

61363840

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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)	1.48	2.9	-42.09	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	4.91	-103.82	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363841

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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)	1.48	3.51	-42.73	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	5.32	-111.25	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363842

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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)	1.48	3.04	-43.58	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	4.99	-105.86	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363844

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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)	1.48	3.37	-43.1	3	2	1	31	225.381	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	5.19	-106.39	4	2	2	32	226.389	2	↓ MOL2 SDF SMILES Flexibase

61363846

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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)	2.39	4.61	-37.17	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.62	-99.22	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

61363847

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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)	2.39	4.98	-37.89	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.94	-100.7	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

61363848

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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)	2.39	4.94	-37.79	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.95	-101.13	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

61363849

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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)	2.39	5.08	-38.02	2	2	1	20	239.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.89	-101.71	3	2	2	21	240.416	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105311
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 = 105311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105311&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": "105311"        

    });
</script>

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