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ZINC Item

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20128933

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)	2.48	8.28	-105.41	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.76	-39.46	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128938

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)	3.16	9.12	-104.72	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.59	-39.07	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

20128944

Analogs

42611037
42611038
42611040
42611042

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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)	2.95	8.48	-104.79	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.95	-38.35	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128945

Analogs

42611037
42611038
42611040
42611042

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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)	2.95	8.54	-103.46	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.01	-37.19	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128946

Analogs

42611037
42611038
42611040
42611042

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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)	2.95	8.54	-103.5	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.01	-37.17	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128947

Analogs

42611037
42611038
42611040
42611042

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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)	2.95	8.48	-104.77	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.95	-38.36	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128948

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)	2.71	8.24	-104.79	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.71	-38.91	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128949

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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	8.47	-104.7	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.95	-38.99	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128950

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)	2.71	8.59	-104.79	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.18	-38.31	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128951

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)	2.71	8.24	-104.76	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.71	-38.87	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

20128952

Analogs

42611037
42611038
42611040
42611042

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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)	3.19	9.03	-103.28	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.51	-36.18	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

20128953

Analogs

42611037
42611038
42611040
42611042

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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)	3.19	8.92	-104.65	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.39	-37.48	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

20128954

Analogs

42611037
42611038
42611040
42611042

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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)	3.19	9.01	-103.37	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.49	-36.25	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

20129138

Analogs

37860320

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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	7.87	-103.8	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	5.34	-38.56	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

20004268

Analogs

35015662
35015666
35015669
35015671

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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)	4.46	10.73	-106.48	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	8.27	-36.72	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

20004271

Analogs

35015662
35015666
35015669
35015671

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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)	4.46	10.44	-104.49	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.92	-35.33	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

20004274

Analogs

35015662
35015666
35015669
35015671

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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)	4.46	9.92	-107.34	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.39	-38.79	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

20004277

Analogs

35015662
35015666
35015669
35015671

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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)	4.46	10.16	-107.34	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	7.64	-38.94	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

53498786

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)	3.57	9.28	-100.89	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.36	-36.97	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53498787

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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	8.79	-102.42	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	6.48	-36.83	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53498796

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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	8.5	-100.38	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.26	-36.49	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53498797

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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	8.16	-100.68	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	5.86	-36.54	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53499415

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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)	3.18	8.43	-102.51	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.08	-36.47	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53499416

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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)	3.18	8.49	-102.39	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.03	-36.34	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

57994350

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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)	3.84	10.04	-107.98	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.96	-35.42	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

57994352

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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)	3.84	10	-107.99	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.91	-35.4	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

57994359

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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)	3.84	10	-107.77	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.91	-35.39	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

57994360

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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)	3.84	10.05	-107.64	3	2	2	21	268.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	7.97	-35.46	2	2	1	20	267.481	5	↓ MOL2 SDF SMILES Flexibase

57994371

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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)	3.18	8.59	-99.19	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.41	-36.28	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

57994372

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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)	3.18	8.57	-103.8	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.49	-33.96	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

57994385

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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)	3.64	10.05	-105.15	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.94	-33.21	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

57994387

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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)	3.64	9.85	-100.31	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.66	-37.14	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

57994393

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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	10.58	-105.55	3	2	2	21	268.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.5	-34.78	2	2	1	20	267.481	7	↓ MOL2 SDF SMILES Flexibase

57994395

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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	10.81	-100.21	3	2	2	21	268.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	8.63	-36.12	2	2	1	20	267.481	7	↓ MOL2 SDF SMILES Flexibase

57994406

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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	9.04	-105.04	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	6.96	-33.39	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994407

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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	9.22	-104.12	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.14	-32.98	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994409

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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	9.23	-104.08	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	7.14	-32.96	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994410

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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	9.04	-104.41	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	6.96	-33.5	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994412

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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)	3.19	9.17	-105.43	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.08	-34.46	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994415

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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)	3.19	8.95	-105.32	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.86	-34.33	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994416

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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)	3.19	8.95	-105.01	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.86	-34.34	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

57994418

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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)	3.19	9.17	-105	3	2	2	21	240.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.09	-34.44	2	2	1	20	239.427	5	↓ MOL2 SDF SMILES Flexibase

62974155

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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)	2.45	6.56	-83.65	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.17	-37.45	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.91	-188.07	4	3	3	25	256.458	6	↓ MOL2 SDF SMILES Flexibase

62974156

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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)	2.45	6.57	-83.05	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.17	-37.69	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.93	-187.96	4	3	3	25	256.458	6	↓ MOL2 SDF SMILES Flexibase

62974349

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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)	3.21	7.57	-81.66	3	3	2	24	283.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	5.43	-37.29	2	3	1	23	282.496	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10	-190.96	4	3	3	25	284.512	8	↓ MOL2 SDF SMILES Flexibase

62974350

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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)	3.21	7.61	-81.97	3	3	2	24	283.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	5.53	-36.93	2	3	1	23	282.496	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.95	-190.01	4	3	3	25	284.512	8	↓ MOL2 SDF SMILES Flexibase

70113179

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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)	2.04	6.21	-101.4	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.75	-37.49	3	3	1	44	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.69	-36.2	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

70113180

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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)	2.04	5.81	-102.79	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.34	-38.63	3	3	1	44	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.28	-37.95	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

70113181

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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)	2.04	6.01	-102.45	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.55	-38.72	3	3	1	44	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.49	-37.52	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

70113182

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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	5.78	-102.88	4	3	2	41	256.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	6.31	-38.76	3	3	1	44	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.25	-37.71	3	3	1	40	255.426	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25596
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 = 25596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25596&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": "25596"        

    });
</script>

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