ZINC 12

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)	1.93	4.81	-40.14	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.63	-11.39	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

50906220

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	4.84	-36.93	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.45	-6.12	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

50906222

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	4.85	-37.66	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.6	-8	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

50906223

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	4.88	-39.45	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.53	-7.81	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

50906230

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	2.44	-41.42	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

50906232

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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)	1.32	2.49	-38.27	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

50906234

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	2.52	-37.24	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

50906235

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	2.51	-40.73	3	4	1	57	241.355	3	↓ MOL2 SDF SMILES Flexibase

35624036

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.32	-2.93	-44.39	4	5	1	77	215.273	1	↓ MOL2 SDF SMILES Flexibase

35624038

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.32	-2.9	-44.66	4	5	1	77	215.273	1	↓ MOL2 SDF SMILES Flexibase

35624040

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.32	-2.88	-41.51	4	5	1	77	215.273	1	↓ MOL2 SDF SMILES Flexibase

35624042

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.32	-2.9	-41.23	4	5	1	77	215.273	1	↓ MOL2 SDF SMILES Flexibase

36135543

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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)	-0.81	-0.89	-41.14	4	5	1	77	229.3	2	↓ MOL2 SDF SMILES Flexibase

36135545

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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)	-0.81	-0.81	-39.85	4	5	1	77	229.3	2	↓ MOL2 SDF SMILES Flexibase

36135547

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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)	-0.81	-0.89	-36.95	4	5	1	77	229.3	2	↓ MOL2 SDF SMILES Flexibase

36135549

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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)	-0.81	-0.86	-38.49	4	5	1	77	229.3	2	↓ MOL2 SDF SMILES Flexibase

36136428

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37810397
37810398
37810399
37810400
37819030

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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)	-1.20	-1.4	-48.17	4	6	1	86	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136430

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37810397
37810398
37810399
37810400
37819030

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.20	-1.35	-43.98	4	6	1	86	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136432

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37810397
37810398
37810399
37810400
37819030

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.20	-1.31	-44.04	4	6	1	86	256.326	2	↓ MOL2 SDF SMILES Flexibase

36136434

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37810397
37810398
37810399
37810400
37819030

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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)	-1.20	-1.33	-47.47	4	6	1	86	256.326	2	↓ MOL2 SDF SMILES Flexibase

36974669

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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)	-0.52	4.14	-72.64	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

36974671

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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)	-0.52	3.83	-73.15	0	7	-1	98	303.36	3	↓ MOL2 SDF SMILES Flexibase

37083348

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20434094
20434614
20433836

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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)	0.70	1.62	-40.46	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

37083349

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20434094
20434614
20433836

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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)	0.70	1.66	-40.13	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

37083350

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20434094
20434614
20433836

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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)	0.70	1.71	-37.67	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

37083351

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20434094
20434614
20433836

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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)	0.70	1.7	-37.73	3	4	1	57	227.328	2	↓ MOL2 SDF SMILES Flexibase

13675942

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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)	0.30	4.59	-47.19	3	5	1	68	282.408	3	↓ MOL2 SDF SMILES Flexibase

62842396

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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)	-0.28	3.42	-50.57	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62842397

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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)	-0.28	4.44	-62.82	0	7	-1	98	317.387	3	↓ MOL2 SDF SMILES Flexibase

62842774

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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)	-0.20	3.61	-74.33	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.43	-54.64	1	6	-1	82	269.321	3	↓ MOL2 SDF SMILES Flexibase

62842775

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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)	-0.20	3.63	-69.97	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.24	-47.79	1	6	-1	82	269.321	3	↓ MOL2 SDF SMILES Flexibase

62842776

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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)	-0.20	3.65	-67.35	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.4	-49.52	1	6	-1	82	269.321	3	↓ MOL2 SDF SMILES Flexibase

62842777

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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)	-0.20	3.7	-68.85	2	6	0	86	270.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.35	-49.68	1	6	-1	82	269.321	3	↓ MOL2 SDF SMILES Flexibase

62842782

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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)	0.10	4.59	-67.35	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	3.46	-51.13	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62842893

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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)	-0.81	1.25	-70.62	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	0.07	-53.18	2	6	-1	93	255.294	2	↓ MOL2 SDF SMILES Flexibase

62842894

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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)	-0.81	1.29	-69.19	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	-0.1	-50.14	2	6	-1	93	255.294	2	↓ MOL2 SDF SMILES Flexibase

62842895

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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)	-0.81	1.33	-68.29	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	0.05	-50.43	2	6	-1	93	255.294	2	↓ MOL2 SDF SMILES Flexibase

62842896

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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)	-0.81	1.29	-74.39	3	6	0	97	256.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	-0.06	-50.48	2	6	-1	93	255.294	2	↓ MOL2 SDF SMILES Flexibase

62843011

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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)	0.10	4.67	-66.52	2	5	0	77	240.303	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	3.32	-47.2	1	5	-1	72	239.295	2	↓ MOL2 SDF SMILES Flexibase

62845312

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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)	0.14	4.09	-73.23	2	6	0	86	284.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.9	-53.78	1	6	-1	82	283.348	4	↓ MOL2 SDF SMILES Flexibase

62845313

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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)	0.14	4.08	-68.7	2	6	0	86	284.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.69	-46.75	1	6	-1	82	283.348	4	↓ MOL2 SDF SMILES Flexibase

62845314

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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)	0.14	4.13	-70.4	2	6	0	86	284.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.88	-49.92	1	6	-1	82	283.348	4	↓ MOL2 SDF SMILES Flexibase

62845315

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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)	0.14	4.12	-71.29	2	6	0	86	284.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.77	-48.24	1	6	-1	82	283.348	4	↓ MOL2 SDF SMILES Flexibase

62845318

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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)	0.44	5.18	-67.46	2	5	0	77	254.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.94	-50.6	1	5	-1	72	253.322	3	↓ MOL2 SDF SMILES Flexibase

62845360

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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)	-0.48	1.71	-69.19	3	6	0	97	270.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	0.52	-52.07	2	6	-1	93	269.321	3	↓ MOL2 SDF SMILES Flexibase

62845361

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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)	-0.48	1.77	-68.09	3	6	0	97	270.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	0.38	-49.34	2	6	-1	93	269.321	3	↓ MOL2 SDF SMILES Flexibase

62845362

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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)	-0.48	1.8	-69.83	3	6	0	97	270.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	0.51	-50.07	2	6	-1	93	269.321	3	↓ MOL2 SDF SMILES Flexibase

62845363

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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)	-0.48	1.81	-69.3	3	6	0	97	270.329	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.48	0.46	-49.62	2	6	-1	93	269.321	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16602
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 = 16602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16602&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": "16602"        

    });
</script>

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