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ZINC Item

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71508980

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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)	1.34	3.79	-8.58	1	3	0	32	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.87	-47.72	2	3	1	37	205.281	1	↓ MOL2 SDF SMILES Flexibase

71508981

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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)	1.34	3.55	-8.5	1	3	0	32	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.87	-47.77	2	3	1	37	205.281	1	↓ MOL2 SDF SMILES Flexibase

71531894

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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	3.35	-9.25	1	3	0	32	224.691	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.71	-49.05	2	3	1	37	225.699	1	↓ MOL2 SDF SMILES Flexibase

71531895

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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	3.71	-8.88	1	3	0	32	224.691	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.67	-48.63	2	3	1	37	225.699	1	↓ MOL2 SDF SMILES Flexibase

71536207

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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)	2.40	5.04	-8.18	1	3	0	32	232.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.13	-47.68	2	3	1	37	233.335	2	↓ MOL2 SDF SMILES Flexibase

71536208

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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)	2.40	4.81	-8.15	1	3	0	32	232.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	6.13	-47.66	2	3	1	37	233.335	2	↓ MOL2 SDF SMILES Flexibase

52920726

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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)	1.58	2.13	-9.03	2	4	0	50	234.299	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	3.21	-49.91	3	4	1	55	235.307	4	↓ MOL2 SDF SMILES Flexibase

52920727

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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)	1.58	1.88	-9.03	2	4	0	50	234.299	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	3.2	-49.89	3	4	1	55	235.307	4	↓ MOL2 SDF SMILES Flexibase

52922090

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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)	1.56	2.13	-9.83	2	4	0	50	234.299	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.21	-49.75	3	4	1	55	235.307	4	↓ MOL2 SDF SMILES Flexibase

52922091

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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)	1.56	1.88	-10.08	2	4	0	50	234.299	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3.21	-49.74	3	4	1	55	235.307	4	↓ MOL2 SDF SMILES Flexibase

62606170

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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)	1.34	4.48	-16.64	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

62606173

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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)	1.34	4.44	-16.52	1	4	0	49	246.31	2	↓ MOL2 SDF SMILES Flexibase

62606541

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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)	1.15	2.33	-15.28	1	5	0	66	282.365	4	↓ MOL2 SDF SMILES Flexibase

62606544

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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)	1.15	2.5	-14.9	1	5	0	66	282.365	4	↓ MOL2 SDF SMILES Flexibase

65731437

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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)	0.89	2.34	-8.11	1	3	0	32	190.246	1	↓ MOL2 SDF SMILES Flexibase

65731440

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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)	0.89	2.36	-8.12	1	3	0	32	190.246	1	↓ MOL2 SDF SMILES Flexibase

41212894

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41212896

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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)	1.47	2.55	-7.86	2	3	0	41	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.48	-47.92	3	3	1	46	205.281	1	↓ MOL2 SDF SMILES Flexibase

41212896

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41212894

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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)	1.47	2.12	-8.01	2	3	0	41	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.44	-47.91	3	3	1	46	205.281	1	↓ MOL2 SDF SMILES Flexibase

41212910

Analogs

41212912
41231630
41231632

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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)	1.47	2.54	-7.83	2	3	0	41	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.46	-48.1	3	3	1	46	205.281	1	↓ MOL2 SDF SMILES Flexibase

41212912

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41231630
41231632
41212910

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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)	1.47	2.09	-8.03	2	3	0	41	204.273	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.43	-47.75	3	3	1	46	205.281	1	↓ MOL2 SDF SMILES Flexibase

41214696

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41214698

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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)	0.66	1.2	-10.1	2	4	0	50	206.245	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	2.14	-48.21	3	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

41214698

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41214696

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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)	0.66	0.29	-10.46	2	4	0	50	206.245	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	1.64	-47.86	3	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

41214700

Analogs

41214702
37870272
37870273
37870521
37870522

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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)	0.68	0.4	-10.27	2	4	0	50	206.245	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	1.48	-49.98	3	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

41214702

Analogs

37870521
37870522
41214700

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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)	0.68	0.16	-10.5	2	4	0	50	206.245	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	1.48	-50.02	3	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

41217147

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41217149

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	1.82	-8.57	2	3	0	41	208.236	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.89	-52.43	3	3	1	46	209.244	1	↓ MOL2 SDF SMILES Flexibase

41217149

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41217147

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	1.57	-8.62	2	3	0	41	208.236	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.89	-52.52	3	3	1	46	209.244	1	↓ MOL2 SDF SMILES Flexibase

41225229

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41225231

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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)	1.33	1.64	-7.86	2	3	0	41	210.664	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	2.71	-51.35	3	3	1	46	211.672	1	↓ MOL2 SDF SMILES Flexibase

41225231

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41225229

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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)	1.33	1.39	-7.98	2	3	0	41	210.664	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	2.71	-51.36	3	3	1	46	211.672	1	↓ MOL2 SDF SMILES Flexibase

41231630

Analogs

41231632
41212910
41212912

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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)	1.85	3.57	-8.94	2	3	0	41	218.3	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.07	-45.42	3	3	1	46	219.308	1	↓ MOL2 SDF SMILES Flexibase

41231632

Analogs

41212910
41212912
41231630

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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)	1.85	2.77	-9.14	2	3	0	41	218.3	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.06	-45.49	3	3	1	46	219.308	1	↓ MOL2 SDF SMILES Flexibase

41243953

Analogs

41243956

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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)	0.80	0.49	-11.17	2	4	0	50	224.235	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	1.56	-53.19	3	4	1	55	225.243	2	↓ MOL2 SDF SMILES Flexibase

41243956

Analogs

41243953

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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)	0.80	0.24	-10.71	2	4	0	50	224.235	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	1.56	-53.2	3	4	1	55	225.243	2	↓ MOL2 SDF SMILES Flexibase

41460301

Analogs

41460303

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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)	1.44	1.07	-9.95	2	4	0	50	285.141	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.14	-51.17	3	4	1	55	286.149	2	↓ MOL2 SDF SMILES Flexibase

41460303

Analogs

41460301

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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)	1.44	0.83	-9.57	2	4	0	50	285.141	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.14	-51.18	3	4	1	55	286.149	2	↓ MOL2 SDF SMILES Flexibase

41460305

Analogs

41460307

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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)	1.44	1.82	-9.04	2	4	0	50	285.141	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.75	-47.26	3	4	1	55	286.149	2	↓ MOL2 SDF SMILES Flexibase

41460307

Analogs

41460305

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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)	1.44	0.9	-9.09	2	4	0	50	285.141	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.25	-47.04	3	4	1	55	286.149	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27534
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 = 27534 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27534&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": "27534"        

    });
</script>

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