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ZINC Item

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61701630

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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)	2.15	6.19	-50.84	2	5	1	72	237.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.86	-6.75	1	5	0	67	236.271	3	↓ MOL2 SDF SMILES Flexibase

61701631

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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)	2.15	6.2	-51.06	2	5	1	72	237.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.83	-7.53	1	5	0	67	236.271	3	↓ MOL2 SDF SMILES Flexibase

52859388

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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)	1.79	3.43	-45.49	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	2.07	-9.05	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

52859389

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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)	1.79	3.43	-45.48	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	2.08	-9.66	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

52859390

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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)	2.18	5.79	-47.87	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.43	-5.81	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

52859391

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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)	2.18	5.78	-47.86	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.43	-6.71	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

52908617

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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)	2.16	5.7	-49.81	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.34	-8.11	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

52908619

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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)	2.16	5.7	-49.81	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.35	-9.17	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

52908621

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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)	1.22	1.98	-49.31	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	0.63	-9.85	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

52908622

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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)	1.22	1.98	-51.74	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	0.63	-10.32	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

62615183

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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)	2.05	5	-47.54	2	2	1	26	214.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.63	-6.48	1	2	0	21	213.227	2	↓ MOL2 SDF SMILES Flexibase

62615185

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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)	2.05	5	-47.55	2	2	1	26	214.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.64	-7.37	1	2	0	21	213.227	2	↓ MOL2 SDF SMILES Flexibase

62786596

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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)	1.79	3.43	-44.06	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	2.07	-10.25	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

62786597

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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)	1.79	3.43	-44.1	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	2.08	-10.46	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

62786598

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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)	2.18	5.8	-45.1	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.45	-5.62	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

62786599

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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)	2.18	5.8	-45.12	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.45	-6.14	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

62791670

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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)	2.18	5.81	-48.82	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.45	-5.19	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

62791671

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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)	2.18	5.81	-48.84	2	3	1	50	237.71	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.45	-5.97	1	3	0	45	236.702	2	↓ MOL2 SDF SMILES Flexibase

62791672

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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)	1.24	2.21	-48.17	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	0.85	-7.46	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

62791673

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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)	1.24	2.21	-48.17	4	4	1	69	255.725	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	0.85	-7.84	3	4	0	64	254.717	3	↓ MOL2 SDF SMILES Flexibase

62998103

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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)	2.53	6.95	-51.04	2	5	1	72	251.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.62	-5.07	1	5	0	67	250.298	3	↓ MOL2 SDF SMILES Flexibase

62998104

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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)	2.53	6.98	-51.07	2	5	1	72	251.306	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.6	-5.68	1	5	0	67	250.298	3	↓ MOL2 SDF SMILES Flexibase

54933133

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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)	2.07	4.99	-43.69	2	2	1	26	214.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.63	-1.98	1	2	0	21	213.227	2	↓ MOL2 SDF SMILES Flexibase

54933134

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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)	2.07	5	-43.72	2	2	1	26	214.235	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	3.63	-2.22	1	2	0	21	213.227	2	↓ MOL2 SDF SMILES Flexibase

69717703

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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)	3.23	6.04	-41.56	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	4.68	-2.62	1	2	0	21	290.588	2	↓ MOL2 SDF SMILES Flexibase

69717704

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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)	3.23	6.04	-41.57	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	4.68	-2.79	1	2	0	21	290.588	2	↓ MOL2 SDF SMILES Flexibase

70089153

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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)	2.38	6.14	-45.2	2	5	1	72	257.697	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.78	-4.85	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

70089154

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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)	2.38	6.14	-45.21	2	5	1	72	257.697	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.78	-4.74	1	5	0	67	256.689	3	↓ MOL2 SDF SMILES Flexibase

38580770

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38580771

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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)	2.58	5.53	-42.25	2	2	1	26	257.151	2	↓ MOL2 SDF SMILES Flexibase

38580771

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38580770

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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)	2.58	5.53	-42.29	2	2	1	26	257.151	2	↓ MOL2 SDF SMILES Flexibase

38580781

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38580782

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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	6.13	-43.03	2	2	1	26	226.727	2	↓ MOL2 SDF SMILES Flexibase

38580782

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38580781

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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	6.13	-43.11	2	2	1	26	226.727	2	↓ MOL2 SDF SMILES Flexibase

38580813

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38580814

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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)	2.34	6.44	-47.24	2	4	1	52	250.318	5	↓ MOL2 SDF SMILES Flexibase

38580814

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38580813

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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)	2.34	6.44	-47.27	2	4	1	52	250.318	5	↓ MOL2 SDF SMILES Flexibase

38580844

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38580845

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Popular Name: MFCD13560941 MFCD13560941

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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)	2.37	6.45	-47.97	2	4	1	52	250.318	5	↓ MOL2 SDF SMILES Flexibase

38580845

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38580844

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Popular Name: MFCD13560941 MFCD13560941

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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)	2.37	6.45	-47.97	2	4	1	52	250.318	5	↓ MOL2 SDF SMILES Flexibase

38580855

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38580856

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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)	2.36	5.61	-43.4	2	2	1	26	210.272	2	↓ MOL2 SDF SMILES Flexibase

38580856

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38580855

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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)	2.36	5.61	-43.4	2	2	1	26	210.272	2	↓ MOL2 SDF SMILES Flexibase

38580875

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38580876

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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)	2.72	5.6	-44.73	2	2	1	26	275.141	2	↓ MOL2 SDF SMILES Flexibase

38580876

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38580875

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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)	2.72	5.6	-44.71	2	2	1	26	275.141	2	↓ MOL2 SDF SMILES Flexibase

38580887

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38580888

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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)	3.23	6.04	-43.96	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase

38580888

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38580887

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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)	3.23	6.04	-43.98	2	2	1	26	291.596	2	↓ MOL2 SDF SMILES Flexibase

38580898

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38580899

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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)	2.36	5.57	-43.78	2	2	1	26	210.272	2	↓ MOL2 SDF SMILES Flexibase

38580899

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38580898

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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)	2.36	5.56	-44.08	2	2	1	26	210.272	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6500
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 = 6500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6500&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": "6500"        

    });
</script>

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