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)	-0.47	0.98	-33.53	6	6	1	103	291.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.47	1.18	-9.9	5	6	0	101	290.367	5	↓ MOL2 SDF SMILES Flexibase

35366773

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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)	-0.47	0.68	-32.11	6	6	1	103	291.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.47	-1.45	-13.04	5	6	0	101	290.367	5	↓ MOL2 SDF SMILES Flexibase

35366908

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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)	-0.09	1.22	-37.65	6	6	1	103	291.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	0.77	-9.95	5	6	0	101	290.367	5	↓ MOL2 SDF SMILES Flexibase

35366909

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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)	-0.09	0.91	-31.17	6	6	1	103	291.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.09	-1.11	-13.18	5	6	0	101	290.367	5	↓ MOL2 SDF SMILES Flexibase

36976447

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20040982
20040980

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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)	2.42	3.56	-8.13	3	4	0	61	262.353	3	↓ MOL2 SDF SMILES Flexibase

36976449

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20040982
20040980

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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)	2.42	3.19	-9.11	3	4	0	61	262.353	3	↓ MOL2 SDF SMILES Flexibase

36976451

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20040982
20040980

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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)	2.42	3.49	-9.8	3	4	0	61	262.353	3	↓ MOL2 SDF SMILES Flexibase

36976453

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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)	2.42	3.27	-9.67	3	4	0	61	262.353	3	↓ MOL2 SDF SMILES Flexibase

36976455

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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)	3.26	7.44	-38.23	3	3	1	46	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.41	-6.44	2	3	0	41	274.408	3	↓ MOL2 SDF SMILES Flexibase

36976457

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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)	3.26	7.14	-39.04	3	3	1	46	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.9	-7.01	2	3	0	41	274.408	3	↓ MOL2 SDF SMILES Flexibase

36976459

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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)	3.26	7.16	-39.1	3	3	1	46	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.35	-8.27	2	3	0	41	274.408	3	↓ MOL2 SDF SMILES Flexibase

36976461

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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)	3.26	7.39	-38.42	3	3	1	46	275.416	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	6.98	-7.62	2	3	0	41	274.408	3	↓ MOL2 SDF SMILES Flexibase

36976469

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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)	2.89	7.61	-43.45	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	5.93	-6.43	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase

36976471

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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)	2.89	7.14	-43.13	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.53	-6.68	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase

36976473

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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)	2.89	7.17	-42.67	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.33	-8.51	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase

36976475

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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)	2.89	7.63	-43.71	3	3	1	46	295.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.24	-9.19	2	3	0	41	294.826	5	↓ MOL2 SDF SMILES Flexibase

36976485

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36976985
36976986
36977547
36977549
35229101

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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	1.65	-40.42	4	5	1	75	265.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.31	-8.82	3	5	0	71	264.325	4	↓ MOL2 SDF SMILES Flexibase

36976487

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36976985
36976986
36977547
36977549
35229101

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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	1.58	-40.67	4	5	1	75	265.333	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.13	-8.64	3	5	0	71	264.325	4	↓ MOL2 SDF SMILES Flexibase

36976489

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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)	2.89	7.94	-44.96	3	3	1	46	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	6.26	-6.82	2	3	0	41	292.398	6	↓ MOL2 SDF SMILES Flexibase

36976491

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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)	2.89	7.49	-44.39	3	3	1	46	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.86	-7.37	2	3	0	41	292.398	6	↓ MOL2 SDF SMILES Flexibase

36976493

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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)	2.89	7.47	-44.6	3	3	1	46	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.66	-9.18	2	3	0	41	292.398	6	↓ MOL2 SDF SMILES Flexibase

36976494

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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)	2.89	7.96	-45.21	3	3	1	46	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	7.57	-9.86	2	3	0	41	292.398	6	↓ MOL2 SDF SMILES Flexibase

36976496

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36976784
36976786

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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)	2.03	1.82	-10.86	3	5	0	71	278.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	2.78	-43.57	3	5	0	78	278.352	4	↓ MOL2 SDF SMILES Flexibase

36976498

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36976784
36976786

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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)	2.03	2.2	-9.95	3	5	0	71	278.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	2.96	-39.91	3	5	0	78	278.352	4	↓ MOL2 SDF SMILES Flexibase

36976499

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36976784
36976786

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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)	2.03	1.9	-11.4	3	5	0	71	278.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3	-40.33	3	5	0	78	278.352	4	↓ MOL2 SDF SMILES Flexibase

36976501

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36976784
36976786

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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)	2.03	2.11	-11.67	3	5	0	71	278.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	2.69	-43.54	3	5	0	78	278.352	4	↓ MOL2 SDF SMILES Flexibase

36976511

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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)	1.99	6.17	-54.01	3	6	1	92	278.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.95	-13.37	2	6	0	87	277.324	4	↓ MOL2 SDF SMILES Flexibase

36976513

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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)	1.99	6.34	-51.99	3	6	1	92	278.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	6.26	-12.09	2	6	0	87	277.324	4	↓ MOL2 SDF SMILES Flexibase

36976515

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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)	1.99	6.35	-52	3	6	1	92	278.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.98	-14	2	6	0	87	277.324	4	↓ MOL2 SDF SMILES Flexibase

36976517

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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)	1.99	6.08	-54.03	3	6	1	92	278.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	6.18	-15.7	2	6	0	87	277.324	4	↓ MOL2 SDF SMILES Flexibase

36976525

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42807847
42915401
42915402
42915403
42915404

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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)	3.92	8.64	-38.53	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.56	-5.91	2	3	0	41	288.435	6	↓ MOL2 SDF SMILES Flexibase

36976526

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42807847

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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)	3.92	8.46	-39.1	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.24	-6.51	2	3	0	41	288.435	6	↓ MOL2 SDF SMILES Flexibase

36976528

Analogs

42807847
42915401
42915402
42915403
42915404

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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)	3.92	8.38	-39.25	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.48	-7.92	2	3	0	41	288.435	6	↓ MOL2 SDF SMILES Flexibase

36976530

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42807847
42915401
42915402
42915403
42915404

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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)	3.92	8.64	-38.45	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.28	-7.05	2	3	0	41	288.435	6	↓ MOL2 SDF SMILES Flexibase

36976539

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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)	2.39	6.98	-51.28	3	6	1	92	292.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.9	-12.01	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase

36976541

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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)	2.39	6.88	-53.72	3	6	1	92	292.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.61	-13.34	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase

36976543

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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)	2.39	6.73	-53.43	3	6	1	92	292.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.82	-15.65	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase

36976545

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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)	2.39	6.97	-51.24	3	6	1	92	292.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.62	-13.79	2	6	0	87	291.351	4	↓ MOL2 SDF SMILES Flexibase

36976555

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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)	1.43	5.73	-54.63	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.48	-11.26	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976557

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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)	1.43	5.73	-57.17	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.38	-13.63	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976559

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38778895
34929167

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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)	1.46	5.73	-58.87	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.48	-12.09	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976561

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38778895
34929167

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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)	1.46	5.73	-58.86	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.38	-12.04	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976563

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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)	1.41	5.7	-45.84	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.38	-13.67	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976565

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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)	1.41	5.31	-40.34	3	6	1	92	264.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.29	-10.65	2	6	0	87	263.297	4	↓ MOL2 SDF SMILES Flexibase

36976587

Analogs

36976589
36976607
36976609
37798831
37798832

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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)	2.20	5.57	-7.8	2	4	0	50	274.364	6	↓ MOL2 SDF SMILES Flexibase

36976589

Analogs

37798831
37798832
42854837
42854839
36976587

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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)	2.20	5.48	-8.73	2	4	0	50	274.364	6	↓ MOL2 SDF SMILES Flexibase

36976591

Analogs

36976593
36976808
36976810
36977243
36977244

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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	5.13	-48.97	3	5	1	64	293.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.88	-10.51	2	5	0	60	292.379	6	↓ MOL2 SDF SMILES Flexibase

36976593

Analogs

36976808
36976810
36977243
36977244
36976591

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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	5.13	-48.76	3	5	1	64	293.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.78	-10.88	2	5	0	60	292.379	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15622
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 = 15622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15622&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": "15622"        

    });
</script>

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