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ZINC Item

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6050822

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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	3.2	-12.62	0	4	0	34	370.537	12	↓ MOL2 SDF SMILES Flexibase

6051069

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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	1.22	-10.37	1	4	0	37	339.483	9	↓ MOL2 SDF SMILES Flexibase

35252831

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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)	2.94	14.51	-24.65	0	8	0	81	485.625	16	↓ MOL2 SDF SMILES Flexibase

35498476

Analogs

35498479

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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)	2.78	9.72	-35.14	2	4	1	39	317.453	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	6.5	-4.38	1	4	0	38	316.445	10	↓ MOL2 SDF SMILES Flexibase

35498479

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35498476

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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)	2.78	9.43	-34.06	2	4	1	39	317.453	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	8.13	-5.29	1	4	0	38	316.445	10	↓ MOL2 SDF SMILES Flexibase

35498481

Analogs

35498483

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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)	3.32	10.78	-35.55	2	4	1	39	343.491	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	9.46	-5.63	1	4	0	38	342.483	12	↓ MOL2 SDF SMILES Flexibase

35498483

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35498481

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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)	3.32	11.17	-36.21	2	4	1	39	343.491	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	7.99	-4.67	1	4	0	38	342.483	12	↓ MOL2 SDF SMILES Flexibase

35498485

Analogs

35498487

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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)	2.27	7.6	-35.4	2	4	1	39	303.426	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.36	-6.41	1	4	0	38	302.418	9	↓ MOL2 SDF SMILES Flexibase

35498487

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35498485

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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)	2.27	8.2	-35.73	2	4	1	39	303.426	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.14	-6.22	1	4	0	38	302.418	9	↓ MOL2 SDF SMILES Flexibase

35498489

Analogs

35498490
4346697
4346698
4346788

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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)	1.88	7.88	-36.24	2	5	1	48	333.452	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.52	-7.26	1	5	0	47	332.444	11	↓ MOL2 SDF SMILES Flexibase

35498490

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35498489
4346697
4346698

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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)	1.88	8.31	-37.6	2	5	1	48	333.452	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.11	-6.57	1	5	0	47	332.444	11	↓ MOL2 SDF SMILES Flexibase

35498496

Analogs

35498498
35840448

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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)	5.00	12.25	-40.3	2	3	1	30	343.535	11	↓ MOL2 SDF SMILES Flexibase

35498498

Analogs

35498496

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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)	5.00	12.75	-36.74	2	3	1	30	343.535	11	↓ MOL2 SDF SMILES Flexibase

35498504

Analogs

35498506
4357451
4357452

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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)	4.44	11.48	-39.86	2	3	1	30	329.508	10	↓ MOL2 SDF SMILES Flexibase

35498506

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35498504
4357451
4357452

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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)	4.44	11.96	-36.3	2	3	1	30	329.508	10	↓ MOL2 SDF SMILES Flexibase

35498544

Analogs

35498546

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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)	4.00	11.06	-37.89	2	3	1	30	313.465	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.65	-4.78	1	3	0	28	312.457	10	↓ MOL2 SDF SMILES Flexibase

35498546

Analogs

35498544

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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)	4.00	10.84	-36.4	2	3	1	30	313.465	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.7	-4.73	1	3	0	28	312.457	10	↓ MOL2 SDF SMILES Flexibase

35498549

Analogs

35498551

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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)	2.70	10.02	-41.47	2	4	1	39	339.459	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	8.95	-9.91	1	4	0	38	338.451	11	↓ MOL2 SDF SMILES Flexibase

35498551

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35498549

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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)	2.70	10.21	-43.27	2	4	1	39	339.459	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.67	-9	1	4	0	38	338.451	11	↓ MOL2 SDF SMILES Flexibase

35498557

Analogs

35498559

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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)	4.62	12.12	-44.85	2	3	1	30	359.509	11	↓ MOL2 SDF SMILES Flexibase

35498559

Analogs

35498557

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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)	4.62	11.74	-43.58	2	3	1	30	359.509	11	↓ MOL2 SDF SMILES Flexibase

35498561

Analogs

35498563

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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)	3.58	10.08	-35.91	2	3	1	30	319.444	8	↓ MOL2 SDF SMILES Flexibase

35498563

Analogs

35498561

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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)	3.58	9.91	-37.84	2	3	1	30	319.444	8	↓ MOL2 SDF SMILES Flexibase

35498565

Analogs

35498567

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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	10.47	-41.62	2	4	1	39	375.508	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.3	-8.99	1	4	0	38	374.5	12	↓ MOL2 SDF SMILES Flexibase

35498567

Analogs

35498565

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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	10.79	-46.64	2	4	1	39	375.508	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.11	-8.02	1	4	0	38	374.5	12	↓ MOL2 SDF SMILES Flexibase

35498569

Analogs

35498571

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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)	4.19	11.94	-46.53	2	5	1	56	405.534	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	11.11	-10.07	1	5	0	55	404.526	13	↓ MOL2 SDF SMILES Flexibase

35498571

Analogs

35498569

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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)	4.19	12.72	-45.06	2	5	1	56	405.534	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	11.36	-9.72	1	5	0	55	404.526	13	↓ MOL2 SDF SMILES Flexibase

35498573

Analogs

35498576

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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)	3.18	9.62	-42.77	2	4	1	39	349.47	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	8.24	-8.75	1	4	0	38	348.462	10	↓ MOL2 SDF SMILES Flexibase

35498576

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35498573

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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)	3.18	8.85	-44.62	2	4	1	39	349.47	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.55	-8	1	4	0	38	348.462	10	↓ MOL2 SDF SMILES Flexibase

35498689

Analogs

35498691

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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)	5.15	12.42	-45.72	2	3	1	30	373.536	12	↓ MOL2 SDF SMILES Flexibase

35498691

Analogs

35498689

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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)	5.15	12.9	-45.89	2	3	1	30	373.536	12	↓ MOL2 SDF SMILES Flexibase

35498693

Analogs

35498695
4591329
4591331

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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	10.77	-40.65	2	3	1	30	333.471	9	↓ MOL2 SDF SMILES Flexibase

35498695

Analogs

35498693
4591329
4591331

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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	10.49	-36.97	2	3	1	30	333.471	9	↓ MOL2 SDF SMILES Flexibase

35498697

Analogs

35498700

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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)	4.36	11.91	-43.84	2	4	1	39	389.535	13	↓ MOL2 SDF SMILES Flexibase

35498700

Analogs

35498697

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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)	4.36	11.54	-47.93	2	4	1	39	389.535	13	↓ MOL2 SDF SMILES Flexibase

35498702

Analogs

35498704

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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)	4.72	13.55	-49.8	2	5	1	56	419.561	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	11.09	-9.44	1	5	0	55	418.553	14	↓ MOL2 SDF SMILES Flexibase

35498704

Analogs

35498702

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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)	4.72	13.73	-45.39	2	5	1	56	419.561	14	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	12.43	-9.35	1	5	0	55	418.553	14	↓ MOL2 SDF SMILES Flexibase

35498706

Analogs

35498708
35498727
35498729

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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)	3.71	10.37	-43.11	2	4	1	39	363.497	11	↓ MOL2 SDF SMILES Flexibase

35498708

Analogs

35498727
35498729
35498706

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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)	3.71	10	-47.21	2	4	1	39	363.497	11	↓ MOL2 SDF SMILES Flexibase

35498714

Analogs

35498717

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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)	4.95	11.85	-36.44	2	3	1	30	373.536	11	↓ MOL2 SDF SMILES Flexibase

35498717

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35498714

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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)	4.95	12.26	-42.98	2	3	1	30	373.536	11	↓ MOL2 SDF SMILES Flexibase

35498719

Analogs

35498721

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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)	4.16	10.65	-40.6	2	4	1	39	389.535	12	↓ MOL2 SDF SMILES Flexibase

35498721

Analogs

35498719

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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)	4.16	10.33	-40.11	2	4	1	39	389.535	12	↓ MOL2 SDF SMILES Flexibase

35498723

Analogs

35498725

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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	9.86	-42.72	2	4	1	39	363.497	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.18	-5.82	1	4	0	38	362.489	12	↓ MOL2 SDF SMILES Flexibase

35498725

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35498723

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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	9.9	-44.98	2	4	1	39	363.497	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	8.86	-5.84	1	4	0	38	362.489	12	↓ MOL2 SDF SMILES Flexibase

35498727

Analogs

35498729
35498706
35498708

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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)	3.21	9.09	-42.6	2	4	1	39	349.47	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.41	-5.9	1	4	0	38	348.462	11	↓ MOL2 SDF SMILES Flexibase

35498729

Analogs

35498706
35498708
35498727

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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)	3.21	9.48	-42.77	2	4	1	39	349.47	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	7.39	-8.71	1	4	0	38	348.462	11	↓ MOL2 SDF SMILES Flexibase

35498731

Analogs

35498733

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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	10.23	-46.69	2	4	1	39	375.508	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	8	-7.59	1	4	0	38	374.5	13	↓ MOL2 SDF SMILES Flexibase

35498733

Analogs

35498731

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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	10.73	-46.71	2	4	1	39	375.508	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	8.43	-7.23	1	4	0	38	374.5	13	↓ MOL2 SDF SMILES Flexibase

35498735

Analogs

35498737
35840547
35840549

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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)	2.71	8.28	-39.62	2	4	1	39	335.443	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.58	-6.07	1	4	0	38	334.435	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3067
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 = 3067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3067&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": "3067"        

    });
</script>

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