ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13682198

Analogs

41667518
41667536
41667548
41667572
41667888

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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)	4.96	10.01	-11.87	0	4	0	43	383.447	4	↓ MOL2 SDF SMILES Flexibase

41667518

Analogs

13655712
12442604
12442382

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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)	5.13	9.7	-13.77	0	5	0	52	431.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.55	-61.44	1	5	1	53	432.471	5	↓ MOL2 SDF SMILES Flexibase

41667530

Analogs

13655712
13689895

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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)	4.61	8.83	-16.79	0	7	0	70	473.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	11.68	-63.28	1	7	1	72	474.533	7	↓ MOL2 SDF SMILES Flexibase

41667536

Analogs

13655712
12442604
20647332

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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)	5.02	8.91	-13.61	0	6	0	61	443.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	11.77	-58.5	1	6	1	62	444.507	6	↓ MOL2 SDF SMILES Flexibase

41667548

Analogs

13655712
12442604
13682198

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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)	5.64	10.15	-13.07	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	13.01	-60.16	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41667567

Analogs

13655712
12442604

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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)	6.25	10.54	-13.44	0	5	0	52	482.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.25	13.41	-57.93	1	5	1	53	483.371	5	↓ MOL2 SDF SMILES Flexibase

41667572

Analogs

13655712
12442604
13570451

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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)	5.60	10.03	-13.13	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.60	12.89	-53.67	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41667592

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)	5.35	10.35	-14.66	0	5	0	52	445.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.35	13.2	-62.06	1	5	1	53	446.498	5	↓ MOL2 SDF SMILES Flexibase

41667606

Analogs

12408696

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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)	4.84	9.48	-17.7	0	7	0	70	487.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	12.33	-63.87	1	7	1	72	488.56	7	↓ MOL2 SDF SMILES Flexibase

41667616

Analogs

12409052
13655712
12322295

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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)	5.25	9.58	-14.94	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.43	-59.44	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41667639

Analogs

13655712

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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)	5.87	10.8	-14.01	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	13.65	-60.79	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41667655

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)	6.47	11.2	-14.17	0	5	0	52	496.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.47	14.06	-58.36	1	5	1	53	497.398	5	↓ MOL2 SDF SMILES Flexibase

41667659

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)	5.82	10.69	-13.95	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.82	13.55	-54.12	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41667709

Analogs

12442604
13655712

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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)	5.20	9.64	-14.42	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	12.5	-53.37	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41667749

Analogs

13736258
13687824
13726242

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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)	6.26	10.55	-11.79	0	5	0	52	499.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.26	13.39	-58.5	1	5	1	53	500.468	6	↓ MOL2 SDF SMILES Flexibase

41667769

Analogs

13736258
13687824
13726242

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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)	6.16	9.77	-11.95	0	6	0	61	511.496	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.16	12.62	-55.82	1	6	1	62	512.504	7	↓ MOL2 SDF SMILES Flexibase

41667792

Analogs

13736258
13726242
13687824

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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)	6.78	11	-11.05	0	5	0	52	515.915	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.78	13.84	-57.18	1	5	1	53	516.923	6	↓ MOL2 SDF SMILES Flexibase

41667798

Analogs

13736258
13726242
13687824

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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)	6.73	10.88	-11.17	0	5	0	52	515.915	6	↓ MOL2 SDF SMILES Flexibase

41667833

Analogs

13736258
13687824
13726242

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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)	6.11	9.82	-11.62	0	6	0	61	511.496	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.11	12.69	-50.03	1	6	1	62	512.504	7	↓ MOL2 SDF SMILES Flexibase

41667888

Analogs

13682198
20647332

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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)	5.12	10.37	-12.62	0	4	0	43	401.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	13.22	-61.8	1	4	1	44	402.445	4	↓ MOL2 SDF SMILES Flexibase

41667898

Analogs

20647332
13689895

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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)	4.61	9.48	-15.4	0	6	0	61	443.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	12.34	-63.38	1	6	1	62	444.507	6	↓ MOL2 SDF SMILES Flexibase

41667926

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)	5.64	10.83	-11.84	0	4	0	43	417.892	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	13.67	-60.51	1	4	1	44	418.9	4	↓ MOL2 SDF SMILES Flexibase

41667944

Analogs

13682198
13692368

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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)	6.24	11.22	-12.21	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.24	14.08	-58.21	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41667951

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)	5.59	10.71	-11.85	0	4	0	43	417.892	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	13.57	-54	1	4	1	44	418.9	4	↓ MOL2 SDF SMILES Flexibase

41667969

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)	5.34	10.96	-12.42	0	4	0	43	415.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	13.82	-61.24	1	4	1	44	416.472	4	↓ MOL2 SDF SMILES Flexibase

41667981

Analogs

12408696
12323529
12409052
12390955
12391270

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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)	4.83	10.09	-15.37	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.83	12.95	-63.03	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41667994

Analogs

12409052
12391179
12322295
12391127
12321671

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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)	5.24	10.19	-12.57	0	5	0	52	427.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	13.05	-58.63	1	5	1	53	428.508	5	↓ MOL2 SDF SMILES Flexibase

41668029

Analogs

12391127
12391499
12442473

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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)	5.86	11.42	-11.7	0	4	0	43	431.919	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.86	14.27	-59.93	1	4	1	44	432.927	4	↓ MOL2 SDF SMILES Flexibase

41668046

Analogs

12391127
12391499

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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)	6.46	11.81	-11.83	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.46	14.68	-57.4	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

41668052

Analogs

12391127
12391499
12442473
12409052

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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)	5.81	11.3	-11.43	0	4	0	43	431.919	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	14.17	-53.12	1	4	1	44	432.927	4	↓ MOL2 SDF SMILES Flexibase

41668086

Analogs

13693549
12391127
12391499

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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)	5.19	10.25	-11.99	0	5	0	52	427.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	13.12	-52.46	1	5	1	53	428.508	5	↓ MOL2 SDF SMILES Flexibase

41668109

Analogs

36351288
13690237
13726888

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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)	6.26	11.21	-9.38	0	4	0	43	469.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.26	14.06	-57.32	1	4	1	44	470.442	5	↓ MOL2 SDF SMILES Flexibase

41668120

Analogs

13733891
13689133

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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)	5.74	10.33	-12.24	0	6	0	61	511.496	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.74	13.19	-59.04	1	6	1	62	512.504	7	↓ MOL2 SDF SMILES Flexibase

41668132

Analogs

13733891
13691160

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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)	6.15	10.43	-9.55	0	5	0	52	481.47	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.15	13.29	-54.63	1	5	1	53	482.478	6	↓ MOL2 SDF SMILES Flexibase

41668170

Analogs

13687973
13691810

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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)	6.77	11.67	-8.71	0	4	0	43	485.889	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.77	14.51	-55.99	1	4	1	44	486.897	5	↓ MOL2 SDF SMILES Flexibase

41668188

Analogs

13687973
13691629

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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)	6.72	11.55	-8.8	0	4	0	43	485.889	5	↓ MOL2 SDF SMILES Flexibase

41668226

Analogs

13726888
13691629

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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)	6.10	10.49	-9.1	0	5	0	52	481.47	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.10	13.36	-48.75	1	5	1	53	482.478	6	↓ MOL2 SDF SMILES Flexibase

41668273

Analogs

13682198
13692368

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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)	5.80	10.87	-12.16	0	4	0	43	435.882	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.80	13.73	-62.51	1	4	1	44	436.89	4	↓ MOL2 SDF SMILES Flexibase

41668285

Analogs

20647332
20646415

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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)	5.28	10	-15.08	0	6	0	61	477.944	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	12.86	-64.2	1	6	1	62	478.952	6	↓ MOL2 SDF SMILES Flexibase

41668297

Analogs

20647332
13682198

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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)	5.69	10.1	-12.3	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	12.96	-59.81	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41668322

Analogs

13682198
13692368

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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)	6.31	11.32	-11.43	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.31	14.18	-61.23	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41668340

Analogs

13682198
13692368

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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)	6.92	11.73	-11.77	0	4	0	43	486.782	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.92	14.58	-58.93	1	4	1	44	487.79	4	↓ MOL2 SDF SMILES Flexibase

41668346

Analogs

13682198
13692368

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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)	6.27	11.21	-11.1	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.27	14.08	-54.38	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41668377

Analogs

13693549
13685102

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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)	5.64	10.16	-11.71	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	13.03	-53.68	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41668405

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)	6.02	11.48	-11.67	0	4	0	43	449.909	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.02	14.33	-61.7	1	4	1	44	450.917	4	↓ MOL2 SDF SMILES Flexibase

41668417

Analogs

12408696
12323529

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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)	5.50	10.61	-14.55	0	6	0	61	491.971	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	13.46	-63.44	1	6	1	62	492.979	6	↓ MOL2 SDF SMILES Flexibase

41668428

Analogs

12409052
12391179
12322295
12391127

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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)	5.92	10.72	-11.78	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	13.56	-59.09	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41668464

Analogs

12391127
12391499
12442473

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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)	6.54	11.94	-10.92	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.54	14.78	-60.46	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

41668482

Analogs

12391127
12391499

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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)	7.14	12.33	-11.01	0	4	0	43	500.809	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.14	15.19	-57.78	1	4	1	44	501.817	4	↓ MOL2 SDF SMILES Flexibase

41668488

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)	6.49	11.82	-10.6	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.49	14.68	-53.44	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225460
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 = 225460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225460&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": "225460"        

    });
</script>

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