ZINC 12

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ZINC Item

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53651946

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)	3.33	9.31	-108.98	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.16	-30.79	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.49	-32.48	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53651948

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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)	3.33	9.35	-108.94	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.09	-28.59	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.45	-32.54	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53651954

Analogs

43969653
43969765
43969767
43969769
43969771

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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)	1.37	4.28	-29.49	2	3	1	29	213.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.19	-101.02	3	3	2	30	214.353	6	↓ MOL2 SDF SMILES Flexibase

53651956

Analogs

43969653
43969765
43969767
43969769
43969771

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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)	1.37	4.66	-34.61	2	3	1	29	213.345	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.51	-106.77	3	3	2	30	214.353	6	↓ MOL2 SDF SMILES Flexibase

53651977

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)	1.76	7	-104.5	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.86	-29.21	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.17	-31.66	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase

53651979

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)	1.76	7.04	-104.49	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.8	-27.19	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.12	-31.72	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase

53651983

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)	2.83	8.53	-108.13	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.38	-30.37	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.71	-32.29	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53651985

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)	2.83	8.57	-107.98	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.31	-28.22	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.66	-32.34	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53651987

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)	3.04	9.04	-109.82	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.21	-32.75	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.89	-30.74	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase

53651989

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)	3.04	9.08	-109.26	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.16	-32.69	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.86	-28.62	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase

53651996

Analogs

43982490
43982493
43982497
43982501
43982505

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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	5.62	-35.09	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase

53652000

Analogs

43982490
43982493
43982497
43982501
43982505

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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	5.71	-35.39	2	2	1	20	237.289	5	↓ MOL2 SDF SMILES Flexibase

53652002

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)	1.39	5.99	-102.24	3	2	2	21	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.42	-31.21	2	2	1	20	169.292	3	↓ MOL2 SDF SMILES Flexibase

53652004

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)	1.39	5.98	-102.54	3	2	2	21	170.3	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	4.43	-31.33	2	2	1	20	169.292	3	↓ MOL2 SDF SMILES Flexibase

53652011

Analogs

43972048
43972051
43972063
43972065
43972180

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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)	2.51	8.43	-105.4	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.76	-27.04	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.85	-29.66	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53652013

Analogs

43972048
43972051
43972063
43972065
43972180

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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)	2.51	7.42	-102.7	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.23	-27.72	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	6.83	-31.65	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

53652015

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)	2.27	7.75	-106.23	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.6	-29.62	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.93	-31.97	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53652019

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)	2.27	7.78	-106.43	3	2	2	21	198.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.54	-27.82	2	2	1	16	197.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	5.87	-31.92	2	2	1	20	197.346	5	↓ MOL2 SDF SMILES Flexibase

53652021

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)	2.06	7.29	-103.66	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.12	-27.61	2	2	1	16	197.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.38	-31.9	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase

53652024

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)	2.06	6.91	-101.42	3	2	2	21	198.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	6.06	-25.83	2	2	1	16	197.346	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.37	-31.95	2	2	1	20	197.346	4	↓ MOL2 SDF SMILES Flexibase

53652073

Analogs

43967798
43967800
43967801
43967802
43967803

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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)	1.42	6.46	-95.02	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4	-33.24	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase

53652076

Analogs

43967798
43967800
43967801
43967802
43967803

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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)	1.42	6.4	-94.8	3	3	2	24	227.396	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.93	-32.06	2	3	1	23	226.388	6	↓ MOL2 SDF SMILES Flexibase

53652127

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)	1.75	5.29	-29.22	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.15	-101.8	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53652129

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)	1.75	5.63	-34.47	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.49	-107.91	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

53652153

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)	1.64	6.82	-110.64	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	5	-34.49	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase

53652156

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)	1.64	6.86	-110.47	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.95	-34.51	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase

53652159

Analogs

43982490
43982493
43982497
43982501
43982505

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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)	1.96	5.49	-34.33	2	2	1	20	219.299	5	↓ MOL2 SDF SMILES Flexibase

53652163

Analogs

43982490
43982493
43982497
43982501
43982505

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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)	1.96	5.57	-34.57	2	2	1	20	219.299	5	↓ MOL2 SDF SMILES Flexibase

53652180

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)	3.36	9.42	-110.54	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.6	-33.2	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	8.26	-31.18	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase

53652184

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)	3.36	9.45	-110.88	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.52	-33.14	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	8.24	-29	2	2	1	16	239.427	6	↓ MOL2 SDF SMILES Flexibase

53652194

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)	2.11	6.02	-29.29	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	7.91	-102.09	3	3	2	30	242.407	7	↓ MOL2 SDF SMILES Flexibase

53652198

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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)	2.11	6.38	-34.47	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	8.24	-108.23	3	3	2	30	242.407	7	↓ MOL2 SDF SMILES Flexibase

53652202

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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)	2.81	6.83	-29.52	2	3	1	29	255.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	8.74	-102.71	3	3	2	30	256.434	9	↓ MOL2 SDF SMILES Flexibase

53652206

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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)	2.81	7.22	-34.53	2	3	1	29	255.426	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	9.07	-108.3	3	3	2	30	256.434	9	↓ MOL2 SDF SMILES Flexibase

53652209

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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)	3.02	7.34	-29.61	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.25	-103.23	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53652212

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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)	3.02	7.73	-34.56	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.58	-108.67	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53652216

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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)	2.30	5.96	-39.72	2	3	1	29	281.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.94	-115.83	3	3	2	30	282.35	8	↓ MOL2 SDF SMILES Flexibase

53652219

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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)	2.30	5.68	-31.31	2	3	1	29	281.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	7.62	-106.63	3	3	2	30	282.35	8	↓ MOL2 SDF SMILES Flexibase

53652223

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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)	2.57	8.29	-117.06	3	3	2	30	296.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.42	-38.24	2	3	1	29	295.369	9	↓ MOL2 SDF SMILES Flexibase

53652226

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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)	2.57	8.25	-117.27	3	3	2	30	296.377	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.42	-38.25	2	3	1	29	295.369	9	↓ MOL2 SDF SMILES Flexibase

53652347

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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)	0.79	2.71	-42.8	2	4	1	54	261.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.55	-122.91	3	4	2	55	262.419	6	↓ MOL2 SDF SMILES Flexibase

53652349

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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)	0.79	2.66	-42.82	2	4	1	54	261.411	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	4.59	-123	3	4	2	55	262.419	6	↓ MOL2 SDF SMILES Flexibase

53652363

Analogs

43894792
43894794
43895006
43895008
43895009

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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)	3.01	7.99	-104.74	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.4	-27.45	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.54	-29.95	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53652365

Analogs

43894785
43894787
43894789
43894790
43894792

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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)	3.01	9.09	-107.13	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.96	-29.84	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.59	-31.92	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53652396

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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)	3.57	8.77	-105.59	3	2	2	21	240.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.16	-27.72	2	2	1	16	239.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.29	-30.36	2	2	1	20	239.427	7	↓ MOL2 SDF SMILES Flexibase

53652398

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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	9.85	-108.01	3	2	2	21	240.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.35	-32.07	2	2	1	20	239.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.71	-30.19	2	2	1	16	239.427	7	↓ MOL2 SDF SMILES Flexibase

53652402

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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)	2.03	7.56	-105.44	3	2	2	21	196.338	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.73	-31.96	2	2	1	20	195.33	5	↓ MOL2 SDF SMILES Flexibase

53652405

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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	7.65	-106.87	3	2	2	21	196.338	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.65	-32.69	2	2	1	20	195.33	5	↓ MOL2 SDF SMILES Flexibase

37080162

Analogs

38193759
38193760
22073482

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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)	1.76	6.83	-103.45	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.14	-30.05	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.61	-28.97	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase

37080163

Analogs

38193759
38193760
22073482

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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)	1.76	6.51	-106.36	3	2	2	21	184.327	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.59	-34.54	2	2	1	20	183.319	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.72	-28.39	2	2	1	16	183.319	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105847
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 = 105847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105847&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": "105847"        

    });
</script>

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