ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41543672

Analogs

41543675
41543726
41543729
41543732
41543735

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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)	2.98	11.13	-70.9	2	6	0	81	421.541	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	10.37	-51.73	3	6	1	78	422.549	6	↓ MOL2 SDF SMILES Flexibase

41543675

Analogs

41543726
41543729
41543732
41543735
41543738

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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)	2.98	10.7	-63.13	2	6	0	81	421.541	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.93	-44.91	3	6	1	78	422.549	6	↓ MOL2 SDF SMILES Flexibase

41543678

Analogs

41543679
41535390
41535394
41543450

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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)	3.09	11.18	-63.11	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.42	-48.01	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543679

Analogs

41535390
41535394
41543450

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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)	3.09	10.86	-65.46	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.09	-44.84	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543682

Analogs

41543684
41535399
41535403
41543456

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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)	3.12	11.19	-68.8	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.44	-53.3	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543684

Analogs

41535399
41535403
41543456

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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)	3.12	10.77	-62.01	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.01	-47.32	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543687

Analogs

41543690
41535407
41535411
41543463

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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	11.19	-70.91	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.44	-55.13	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543690

Analogs

41535407
41535411
41543463

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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	10.78	-62.46	2	6	0	81	439.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.01	-47.77	3	6	1	78	440.539	6	↓ MOL2 SDF SMILES Flexibase

41543693

Analogs

41543696
41535416
41535422
41543469

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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)	3.63	11.64	-68.45	2	6	0	81	455.986	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	10.88	-52.45	3	6	1	78	456.994	6	↓ MOL2 SDF SMILES Flexibase

41543696

Analogs

41535416
41535422
41543469

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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)	3.63	11.22	-61.57	2	6	0	81	455.986	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	10.45	-46.59	3	6	1	78	456.994	6	↓ MOL2 SDF SMILES Flexibase

41543699

Analogs

41543701
41535426
41535431
41543475

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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)	3.66	11.64	-70.21	2	6	0	81	455.986	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	10.89	-54.13	3	6	1	78	456.994	6	↓ MOL2 SDF SMILES Flexibase

41543701

Analogs

41535426
41535431
41543475

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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)	3.66	11.23	-61.84	2	6	0	81	455.986	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	10.46	-46.91	3	6	1	78	456.994	6	↓ MOL2 SDF SMILES Flexibase

41543704

Analogs

41543707
41535435
41535440
41543481

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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)	4.26	12.09	-68.18	2	6	0	81	490.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	11.34	-54.86	3	6	1	78	491.439	6	↓ MOL2 SDF SMILES Flexibase

41543707

Analogs

41535435
41535440
41543481

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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)	4.26	11.68	-60.71	2	6	0	81	490.431	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	10.92	-48.53	3	6	1	78	491.439	6	↓ MOL2 SDF SMILES Flexibase

41543710

Analogs

41543713
41535445
41535450
41543488

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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)	2.91	11.84	-69.15	2	9	0	126	466.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	11.08	-58.41	3	9	1	124	467.546	7	↓ MOL2 SDF SMILES Flexibase

41543713

Analogs

41535445
41535450
41543488

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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)	2.91	11.4	-63.66	2	9	0	126	466.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.64	-53.97	3	9	1	124	467.546	7	↓ MOL2 SDF SMILES Flexibase

41543716

Analogs

41543719
41535454
41535458
41543494

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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)	3.76	11.75	-68.32	2	6	0	81	500.437	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.98	-52.36	3	6	1	78	501.445	6	↓ MOL2 SDF SMILES Flexibase

41543719

Analogs

41535454
41535458
41543494

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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)	3.76	11.31	-61.47	2	6	0	81	500.437	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.55	-46.57	3	6	1	78	501.445	6	↓ MOL2 SDF SMILES Flexibase

41543721

Analogs

41543723
41535461
41535465
41543500

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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)	2.94	11.85	-72.93	2	9	0	126	466.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.09	-62.12	3	9	1	124	467.546	7	↓ MOL2 SDF SMILES Flexibase

41543723

Analogs

41535461
41535465
41543500

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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)	2.94	11.42	-63.9	2	9	0	126	466.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	10.65	-54.49	3	9	1	124	467.546	7	↓ MOL2 SDF SMILES Flexibase

41543726

Analogs

41543729
41543732
41543735
41543738
41543741

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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	11.35	-63.14	2	6	0	81	435.568	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.59	-44.6	3	6	1	78	436.576	6	↓ MOL2 SDF SMILES Flexibase

41543729

Analogs

41543732
41543735
41543738
41543741
41543672

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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	12	-68.4	2	6	0	81	435.568	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	11.24	-50.77	3	6	1	78	436.576	6	↓ MOL2 SDF SMILES Flexibase

41543732

Analogs

41543735
41543738
41543741
41535476
41535481

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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)	4.49	13.06	-71.07	2	6	0	81	463.622	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	12.3	-51.74	3	6	1	78	464.63	7	↓ MOL2 SDF SMILES Flexibase

41543735

Analogs

41543738
41543741
41535476
41535481
41535486

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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)	4.49	12.63	-63.21	2	6	0	81	463.622	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.49	11.86	-45.17	3	6	1	78	464.63	7	↓ MOL2 SDF SMILES Flexibase

41543738

Analogs

41543741
41535476
41535481
41535486

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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)	4.68	13.45	-71.16	2	6	0	81	477.649	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	12.69	-51.78	3	6	1	78	478.657	7	↓ MOL2 SDF SMILES Flexibase

41543741

Analogs

41535476
41535481
41535486

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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)	4.68	13.03	-63.44	2	6	0	81	477.649	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	12.26	-45.37	3	6	1	78	478.657	7	↓ MOL2 SDF SMILES Flexibase

41543744

Analogs

41543747
41535495
41543524
41543527

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Popular Name: methyl methyl

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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)	3.15	11.77	-74.64	2	8	0	107	479.577	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	11.02	-59.33	3	8	1	104	480.585	8	↓ MOL2 SDF SMILES Flexibase

41543747

Analogs

41535495
41543524
41543527

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Popular Name: methyl methyl

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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)	3.15	11.35	-65.19	2	8	0	107	479.577	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	10.58	-51	3	8	1	104	480.585	8	↓ MOL2 SDF SMILES Flexibase

41543768

Analogs

41543771
41535530
41535534
41543546

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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)	2.99	10.5	-62.12	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.74	-44.96	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543771

Analogs

41535530
41535534
41543546

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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)	2.99	10.62	-65.53	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.87	-45.33	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543774

Analogs

41543777
41534833
41534838
41535539

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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)	3.01	10.43	-70.4	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.67	-52.29	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543777

Analogs

41534833
41534838
41535539

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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)	3.01	10	-63.43	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.24	-46.19	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543780

Analogs

41543783
41543786
41543789
41543792
41543795

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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)	3.39	10.91	-62.95	2	7	0	90	465.594	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.15	-45.65	3	7	1	87	466.602	8	↓ MOL2 SDF SMILES Flexibase

41543783

Analogs

41543786
41543789
41543792
41543795
41535549

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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)	3.39	11.53	-68.52	2	7	0	90	465.594	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.78	-51.76	3	7	1	87	466.602	8	↓ MOL2 SDF SMILES Flexibase

41543786

Analogs

41543789
41534852
41534856
41535557

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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)	3.75	11.96	-71.85	2	7	0	90	479.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.23	-52.18	3	7	1	87	480.629	8	↓ MOL2 SDF SMILES Flexibase

41543789

Analogs

41534852
41534856
41535557

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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)	3.75	11.52	-62.44	2	7	0	90	479.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	10.79	-45.78	3	7	1	87	480.629	8	↓ MOL2 SDF SMILES Flexibase

41543792

Analogs

41543795
41534862
41534866
41535568

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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)	3.66	11.94	-70.09	2	7	0	90	477.605	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	11.19	-52.11	3	7	1	87	478.613	9	↓ MOL2 SDF SMILES Flexibase

41543795

Analogs

41534862
41534866
41535568

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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)	3.66	11.51	-63.45	2	7	0	90	477.605	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	10.75	-46.29	3	7	1	87	478.613	9	↓ MOL2 SDF SMILES Flexibase

41543798

Analogs

41543801
41534871
41534877
41535576

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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)	3.89	11.71	-62.78	2	7	0	90	479.621	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.95	-45.47	3	7	1	87	480.629	9	↓ MOL2 SDF SMILES Flexibase

41543801

Analogs

41534871
41534877
41535576

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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)	3.89	12.34	-68.25	2	7	0	90	479.621	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	11.58	-51.63	3	7	1	87	480.629	9	↓ MOL2 SDF SMILES Flexibase

41543804

Analogs

41543807
41535588
41543582
41543585

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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	10.43	-72.7	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	9.67	-54.33	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543807

Analogs

41535588
41543582
41543585

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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	10	-63.9	2	7	0	90	451.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	9.24	-46.53	3	7	1	87	452.575	7	↓ MOL2 SDF SMILES Flexibase

41543810

Analogs

41543813
41543816
41543819
41535592
41535596

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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)	3.41	10.92	-63.41	2	7	0	90	465.594	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.15	-46	3	7	1	87	466.602	8	↓ MOL2 SDF SMILES Flexibase

41543813

Analogs

41543816
41543819
41535592
41535596
41543588

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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)	3.41	11.56	-69.55	2	7	0	90	465.594	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	10.79	-52.98	3	7	1	87	466.602	8	↓ MOL2 SDF SMILES Flexibase

41543816

Analogs

41543819
41535601
41535606
41543594

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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)	3.78	11.96	-71.29	2	7	0	90	479.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	11.23	-53.79	3	7	1	87	480.629	8	↓ MOL2 SDF SMILES Flexibase

41543819

Analogs

41535601
41535606
41543594

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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)	3.78	11.53	-63.17	2	7	0	90	479.621	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	10.8	-46.6	3	7	1	87	480.629	8	↓ MOL2 SDF SMILES Flexibase

41543822

Analogs

41543824
41535611
41535616
41543600

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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)	3.91	11.72	-63.23	2	7	0	90	479.621	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.95	-45.94	3	7	1	87	480.629	9	↓ MOL2 SDF SMILES Flexibase

41543824

Analogs

41535611
41535616
41543600

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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)	3.91	12.34	-69.36	2	7	0	90	479.621	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	11.58	-52.92	3	7	1	87	480.629	9	↓ MOL2 SDF SMILES Flexibase

41543827

Analogs

41543830
41535621
41535627
41543606

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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)	3.68	11.94	-72.81	2	7	0	90	477.605	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	11.18	-54.49	3	7	1	87	478.613	9	↓ MOL2 SDF SMILES Flexibase

41543830

Analogs

41535621
41535627
41543606

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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)	3.68	11.51	-63.56	2	7	0	90	477.605	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	10.75	-46.63	3	7	1	87	478.613	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546623
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 = 546623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546623&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": "546623"        

    });
</script>

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