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ZINC Item

Suppliers, Protomers, & Similar Substances

20122087

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)	2.64	6.27	-38.84	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.03	-31.6	2	3	1	30	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.43	-125.7	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122088

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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)	2.64	6.42	-38.78	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.13	-34.63	2	3	1	30	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.61	-124.6	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122097

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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	7.12	-38.68	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.89	-31.31	2	3	1	30	265.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.26	-124.97	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

20122098

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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	7.48	-36.89	2	3	1	33	265.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	8.11	-34.96	2	3	1	30	265.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	9.66	-123.81	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

20122109

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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)	3.11	6.48	-37.93	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.63	-124.27	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122110

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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)	3.11	6.53	-36.6	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.68	-122.43	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122111

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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)	3.11	6.46	-36.66	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.71	-122.36	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122112

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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)	3.11	6.46	-37.83	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	8.63	-124.66	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122113

Analogs

21046741
21046747
21046752
21046758

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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)	2.88	6.25	-38.39	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.39	-124.89	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122114

Analogs

21046741
21046747
21046752
21046758

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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)	2.88	6.77	-33.2	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.86	-114.58	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122115

Analogs

21046741
21046747
21046752
21046758

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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)	2.88	5.75	-38.75	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.2	-111.33	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122116

Analogs

21046741
21046747
21046752
21046758

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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)	2.88	6.19	-38.66	2	3	1	33	251.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8.35	-124.86	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

20122117

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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)	3.35	7.06	-35.16	2	3	1	33	265.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.19	-120.83	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

20122118

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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)	3.35	6.28	-32.43	2	3	1	33	265.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.72	-105.27	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

20122119

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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)	3.35	7.05	-35.24	2	3	1	33	265.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	9.19	-120.7	3	3	2	34	266.429	5	↓ MOL2 SDF SMILES Flexibase

20122374

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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)	2.87	5.77	-38.35	2	3	1	33	237.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.65	-31.24	2	3	1	30	237.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.99	-123.42	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase

20122375

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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)	2.87	5.88	-38.04	2	3	1	33	237.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.51	-34.32	2	3	1	30	237.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	8.04	-123.45	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase

54825937

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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)	2.71	6.54	-49.48	2	3	1	54	219.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.47	-8.87	1	3	0	49	218.3	4	↓ MOL2 SDF SMILES Flexibase

54825938

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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)	2.71	6.77	-45.58	2	3	1	54	219.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.74	-7.8	1	3	0	49	218.3	4	↓ MOL2 SDF SMILES Flexibase

54825939

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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)	2.71	6.76	-46.19	2	3	1	54	219.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.57	-6.58	1	3	0	49	218.3	4	↓ MOL2 SDF SMILES Flexibase

54825940

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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)	2.71	6.55	-50.38	2	3	1	54	219.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.44	-7.75	1	3	0	49	218.3	4	↓ MOL2 SDF SMILES Flexibase

54826009

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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	7.09	-43.96	2	3	1	54	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.28	-7.2	1	3	0	49	232.327	4	↓ MOL2 SDF SMILES Flexibase

54826010

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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	7.07	-45.83	2	3	1	54	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.28	-10.06	1	3	0	49	232.327	4	↓ MOL2 SDF SMILES Flexibase

54826011

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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	7.33	-37.34	2	3	1	54	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.53	-6.54	1	3	0	49	232.327	4	↓ MOL2 SDF SMILES Flexibase

54826012

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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	7.13	-42.54	2	3	1	54	233.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.47	-7.75	1	3	0	49	232.327	4	↓ MOL2 SDF SMILES Flexibase

62769561

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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)	1.77	3.95	-34.08	3	3	1	50	224.324	4	↓ MOL2 SDF SMILES Flexibase

62769562

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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)	1.77	3.87	-36.03	3	3	1	50	224.324	4	↓ MOL2 SDF SMILES Flexibase

62770741

Analogs

43454880
43454881
43454883
43454885

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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)	4.14	8.61	-31.68	2	2	1	30	236.379	5	↓ MOL2 SDF SMILES Flexibase

62770742

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43454880
43454881
43454883
43454885

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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)	4.14	8.4	-32.59	2	2	1	30	236.379	5	↓ MOL2 SDF SMILES Flexibase

62770743

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43454880
43454881
43454883
43454885

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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)	4.14	8.23	-32.99	2	2	1	30	236.379	5	↓ MOL2 SDF SMILES Flexibase

62770744

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43454880
43454881
43454883
43454885

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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)	4.14	8.42	-31.33	2	2	1	30	236.379	5	↓ MOL2 SDF SMILES Flexibase

62771281

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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)	3.72	8.27	-37.99	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771282

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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)	3.72	8.22	-39.56	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771291

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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)	4.18	8.26	-32.46	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.54	-3.33	1	2	0	25	275.314	5	↓ MOL2 SDF SMILES Flexibase

62771292

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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)	4.18	8.41	-31.63	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.54	-2.63	1	2	0	25	275.314	5	↓ MOL2 SDF SMILES Flexibase

62771293

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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)	4.18	8.2	-32.06	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.73	-3.6	1	2	0	25	275.314	5	↓ MOL2 SDF SMILES Flexibase

62771294

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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)	4.18	7.99	-35.46	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	7.41	-5.22	1	2	0	25	275.314	5	↓ MOL2 SDF SMILES Flexibase

62771609

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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)	3.95	8.07	-39.22	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771610

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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)	3.95	7.99	-40.35	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771611

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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)	3.95	8.23	-38.04	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771612

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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)	3.95	8.23	-40.4	2	2	1	30	276.322	5	↓ MOL2 SDF SMILES Flexibase

62771631

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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	3.82	-42.5	4	4	1	73	251.35	5	↓ MOL2 SDF SMILES Flexibase

62771632

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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	3.74	-45.01	4	4	1	73	251.35	5	↓ MOL2 SDF SMILES Flexibase

62771633

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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)	3.55	7.57	-40.14	2	3	1	39	306.348	7	↓ MOL2 SDF SMILES Flexibase

62771634

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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)	3.55	7.5	-41.29	2	3	1	39	306.348	7	↓ MOL2 SDF SMILES Flexibase

62771635

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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)	3.55	7.66	-35.59	2	3	1	39	306.348	7	↓ MOL2 SDF SMILES Flexibase

62771636

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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)	3.55	7.67	-36.84	2	3	1	39	306.348	7	↓ MOL2 SDF SMILES Flexibase

62771663

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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)	2.01	3.8	-35.69	3	3	1	50	224.324	4	↓ MOL2 SDF SMILES Flexibase

62771664

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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)	2.01	3.73	-36.69	3	3	1	50	224.324	4	↓ MOL2 SDF SMILES Flexibase

62771665

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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)	2.01	3.9	-32.13	3	3	1	50	224.324	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23596
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 = 23596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23596&filter.purchasability=annotated

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<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": "23596"        

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</script>

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