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36967245

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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)	3.49	10.9	-62.01	0	4	-1	57	297.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	11.34	-57.78	1	4	0	59	298.367	4	↓ MOL2 SDF SMILES Flexibase

36970408

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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)	4.11	10.92	-52.21	0	4	-1	57	317.777	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	11.37	-67.62	1	4	0	59	318.785	4	↓ MOL2 SDF SMILES Flexibase

36970445

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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)	3.88	11.02	-55.14	0	4	-1	57	297.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.46	-65.74	1	4	0	59	298.367	4	↓ MOL2 SDF SMILES Flexibase

55412525

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25437001
26262548

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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	10.31	-14.84	1	4	0	46	339.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.75	-35.05	2	4	1	48	340.472	5	↓ MOL2 SDF SMILES Flexibase

67509115

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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)	1.49	5.16	-17.35	3	6	0	89	340.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.61	-37.9	4	6	1	91	341.416	6	↓ MOL2 SDF SMILES Flexibase

37181374

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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)	3.27	8.26	-8.87	2	3	0	43	289.791	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.7	-30.41	3	3	1	45	290.799	3	↓ MOL2 SDF SMILES Flexibase

37181523

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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)	2.73	9.36	-12.7	2	6	0	89	300.343	4	↓ MOL2 SDF SMILES Flexibase

37181875

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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	8.35	-11.49	2	3	0	43	269.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.8	-28.3	3	3	1	45	270.381	3	↓ MOL2 SDF SMILES Flexibase

37181877

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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	8.41	-10.83	2	3	0	43	269.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.85	-28.14	3	3	1	45	270.381	3	↓ MOL2 SDF SMILES Flexibase

37182516

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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	7.76	-11.67	2	3	0	43	255.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.2	-29.15	3	3	1	45	256.354	3	↓ MOL2 SDF SMILES Flexibase

37192736

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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)	4.06	9	-8.42	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	9.44	-30.73	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37192867

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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)	3.83	9.09	-10.91	2	3	0	43	283.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	9.53	-28.54	3	3	1	45	284.408	3	↓ MOL2 SDF SMILES Flexibase

37192868

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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)	3.83	9.15	-10.37	2	3	0	43	283.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	9.59	-28.35	3	3	1	45	284.408	3	↓ MOL2 SDF SMILES Flexibase

37193266

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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)	3.43	8.49	-11.08	2	3	0	43	269.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.94	-29.39	3	3	1	45	270.381	3	↓ MOL2 SDF SMILES Flexibase

37193389

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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)	3.65	8.82	-8.82	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.27	-30.33	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37193521

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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)	3.42	8.91	-11.5	2	3	0	43	283.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.36	-28.2	3	3	1	45	284.408	3	↓ MOL2 SDF SMILES Flexibase

37193522

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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)	3.42	8.97	-10.93	2	3	0	43	283.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.41	-28.1	3	3	1	45	284.408	3	↓ MOL2 SDF SMILES Flexibase

37193919

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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)	3.02	8.32	-11.61	2	3	0	43	269.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.76	-29.08	3	3	1	45	270.381	3	↓ MOL2 SDF SMILES Flexibase

37194024

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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)	3.37	8.3	-10.96	2	3	0	43	307.781	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	8.74	-32.95	3	3	1	45	308.789	3	↓ MOL2 SDF SMILES Flexibase

37194155

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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)	3.14	8.39	-13.53	2	3	0	43	287.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8.84	-30.79	3	3	1	45	288.371	3	↓ MOL2 SDF SMILES Flexibase

37194156

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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)	3.14	8.45	-12.9	2	3	0	43	287.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8.89	-30.66	3	3	1	45	288.371	3	↓ MOL2 SDF SMILES Flexibase

37194554

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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)	2.74	7.79	-13.68	2	3	0	43	273.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	8.24	-31.66	3	3	1	45	274.344	3	↓ MOL2 SDF SMILES Flexibase

37194661

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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)	3.77	8.4	-8.26	2	3	0	43	307.781	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	8.84	-33.58	3	3	1	45	308.789	3	↓ MOL2 SDF SMILES Flexibase

37194799

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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)	3.54	8.49	-10.44	2	3	0	43	287.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.94	-31.05	3	3	1	45	288.371	3	↓ MOL2 SDF SMILES Flexibase

37194800

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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)	3.54	8.55	-9.91	2	3	0	43	287.363	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.99	-31.05	3	3	1	45	288.371	3	↓ MOL2 SDF SMILES Flexibase

37195224

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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)	3.14	7.89	-10.68	2	3	0	43	273.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.34	-31.99	3	3	1	45	274.344	3	↓ MOL2 SDF SMILES Flexibase

37195334

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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)	4.26	8.9	-7.87	2	3	0	43	324.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	9.34	-29.37	3	3	1	45	325.244	3	↓ MOL2 SDF SMILES Flexibase

37203938

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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)	4.03	8.99	-12.83	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.44	-27.62	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37203939

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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)	4.03	9.05	-12.21	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.49	-27.28	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37204337

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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)	3.63	8.4	-10.57	2	3	0	43	289.791	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	8.84	-28.41	3	3	1	45	290.799	3	↓ MOL2 SDF SMILES Flexibase

37204523

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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)	3.88	8.71	-9.78	2	3	0	43	324.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.15	-31.91	3	3	1	45	325.244	3	↓ MOL2 SDF SMILES Flexibase

37204654

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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)	3.65	8.8	-12.28	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.25	-29.73	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37204655

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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)	3.65	8.86	-11.72	2	3	0	43	303.818	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.3	-29.54	3	3	1	45	304.826	3	↓ MOL2 SDF SMILES Flexibase

37205051

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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)	3.25	8.21	-12.45	2	3	0	43	289.791	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.65	-30.58	3	3	1	45	290.799	3	↓ MOL2 SDF SMILES Flexibase

37205243

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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)	4.42	8.96	-7.72	2	3	0	43	368.687	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	9.4	-32.76	3	3	1	45	369.695	3	↓ MOL2 SDF SMILES Flexibase

37205407

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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)	4.19	9.05	-10.03	2	3	0	43	348.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	9.5	-30.3	3	3	1	45	349.277	3	↓ MOL2 SDF SMILES Flexibase

37205408

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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)	4.19	9.1	-9.45	2	3	0	43	348.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	9.55	-30.26	3	3	1	45	349.277	3	↓ MOL2 SDF SMILES Flexibase

37205805

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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)	3.79	8.45	-10.21	2	3	0	43	334.242	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	8.9	-31.23	3	3	1	45	335.25	3	↓ MOL2 SDF SMILES Flexibase

49372734

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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)	4.21	9.72	-10.66	0	3	0	27	304.802	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	10.16	-31.58	1	3	1	28	305.81	4	↓ MOL2 SDF SMILES Flexibase

42143403

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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)	2.83	7.96	-14.19	2	3	0	43	291.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.41	-27.54	3	3	1	45	292.334	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32817
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 = 32817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32817&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": "32817"        

    });
</script>

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