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ZINC Item

Suppliers, Protomers, & Similar Substances

71524246

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)	0.43	7.11	-22	0	7	0	68	360.336	3	↓ MOL2 SDF SMILES Flexibase

71524248

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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)	0.43	7.12	-22.37	0	7	0	68	360.336	3	↓ MOL2 SDF SMILES Flexibase

21526625

Analogs

21810626
21811034
21811036

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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	10.87	-12.72	1	6	0	67	498.421	4	↓ MOL2 SDF SMILES Flexibase

21526627

Analogs

21810630
21811038
21811040
15675561
15675563

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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)	4.63	12.02	-15.72	1	6	0	67	433.552	4	↓ MOL2 SDF SMILES Flexibase

21526629

Analogs

21810630
21811038
21811040
15675561
15675563

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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)	4.63	11.25	-10.15	1	6	0	67	433.552	4	↓ MOL2 SDF SMILES Flexibase

21526632

Analogs

21810632
21810634
21811042
21811044
21811357

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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)	5.03	11.49	-17.53	1	7	0	77	477.605	6	↓ MOL2 SDF SMILES Flexibase

21526633

Analogs

21810632
21810634
21811042
21811044
21811357

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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)	5.03	11.19	-13.63	1	7	0	77	477.605	6	↓ MOL2 SDF SMILES Flexibase

21526635

Analogs

21810637
21810639
21811046
21811048
21811365

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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)	5.17	11.61	-18.87	1	7	0	77	477.605	7	↓ MOL2 SDF SMILES Flexibase

21526637

Analogs

21810637
21810639
21811046
21811048
21811365

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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)	5.17	11.59	-12.67	1	7	0	77	477.605	7	↓ MOL2 SDF SMILES Flexibase

21526639

Analogs

21810641
21810643
21811050
21811052

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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)	4.37	10.71	-20.39	1	6	0	67	437.515	4	↓ MOL2 SDF SMILES Flexibase

21526641

Analogs

21810641
21810643
21811050
21811052

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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)	4.37	10.51	-12.32	1	6	0	67	437.515	4	↓ MOL2 SDF SMILES Flexibase

21526643

Analogs

15675573
15675576

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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)	3.06	8.87	-20.66	1	7	0	80	420.513	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	9.36	-48.47	2	7	1	82	421.521	4	↓ MOL2 SDF SMILES Flexibase

21526645

Analogs

15675573
15675576

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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)	3.06	9.85	-13.5	1	7	0	80	420.513	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.29	-36.57	2	7	1	82	421.521	4	↓ MOL2 SDF SMILES Flexibase

21526648

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)	4.04	9.65	-9.44	1	6	0	67	385.508	4	↓ MOL2 SDF SMILES Flexibase

21526649

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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)	4.04	9.17	-9.81	1	6	0	67	385.508	4	↓ MOL2 SDF SMILES Flexibase

21526652

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)	4.04	9.65	-10.51	1	6	0	67	385.508	4	↓ MOL2 SDF SMILES Flexibase

21526653

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)	4.04	9.91	-12.92	1	6	0	67	385.508	4	↓ MOL2 SDF SMILES Flexibase

21526656

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)	5.25	10.52	-9.74	1	6	0	67	425.573	3	↓ MOL2 SDF SMILES Flexibase

21526657

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)	5.25	10.85	-11.27	1	6	0	67	425.573	3	↓ MOL2 SDF SMILES Flexibase

21526659

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)	4.23	9.39	-9.87	1	6	0	67	397.519	3	↓ MOL2 SDF SMILES Flexibase

21526661

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)	4.23	10.04	-10.66	1	6	0	67	397.519	3	↓ MOL2 SDF SMILES Flexibase

21526664

Analogs

21811815
21811817
21811824
21811826
15675863

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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	11.11	-45.35	2	7	1	72	443.612	8	↓ MOL2 SDF SMILES Flexibase

21526666

Analogs

21811815
21811817
21811824
21811826
15675863

Draw Identity 99% 90% 80% 70%

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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	11.22	-46.68	2	7	1	72	443.612	8	↓ MOL2 SDF SMILES Flexibase

21526669

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)	2.87	8.93	-47.06	2	7	1	72	401.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.41	-10.17	1	7	0	71	400.523	5	↓ MOL2 SDF SMILES Flexibase

21526671

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)	2.87	9.14	-42.65	2	7	1	72	401.531	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.65	-12.85	1	7	0	71	400.523	5	↓ MOL2 SDF SMILES Flexibase

21526673

Analogs

15675601
15675603

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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)	3.51	8.17	-10	1	6	0	67	371.481	3	↓ MOL2 SDF SMILES Flexibase

21526675

Analogs

15675601
15675603

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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)	3.51	9.02	-10.95	1	6	0	67	371.481	3	↓ MOL2 SDF SMILES Flexibase

21526678

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)	3.62	10.43	-42.51	2	7	1	72	429.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.2	-9.75	1	7	0	71	428.577	7	↓ MOL2 SDF SMILES Flexibase

21526680

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)	3.62	11.19	-43.48	2	7	1	72	429.585	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	8.98	-11.47	1	7	0	71	428.577	7	↓ MOL2 SDF SMILES Flexibase

21526682

Analogs

21810544
21810546
21810652
21810654
21810668

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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)	4.74	10.05	-9.81	1	6	0	67	411.546	3	↓ MOL2 SDF SMILES Flexibase

21526684

Analogs

21810544
21810546
21810652
21810654
21810668

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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)	4.74	10.62	-11.01	1	6	0	67	411.546	3	↓ MOL2 SDF SMILES Flexibase

21526686

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)	4.53	13.28	-50.68	2	7	1	72	491.656	8	↓ MOL2 SDF SMILES Flexibase

21526688

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)	4.53	14.05	-51.64	2	7	1	72	491.656	8	↓ MOL2 SDF SMILES Flexibase

21526689

Analogs

21810688
21810690
21810701
21810704
21810710

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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)	4.37	11.89	-42.92	2	7	1	72	469.65	6	↓ MOL2 SDF SMILES Flexibase

21526691

Analogs

21810688
21810690
21810701
21810704
21810710

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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)	4.37	12.04	-42.41	2	7	1	72	469.65	6	↓ MOL2 SDF SMILES Flexibase

21526694

Analogs

21811815
21811817
21811824
21811826
15675863

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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	12.36	-46.97	2	7	1	72	471.666	10	↓ MOL2 SDF SMILES Flexibase

21526695

Analogs

21811815
21811817
21811824
21811826
15675863

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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	13.27	-44.43	2	7	1	72	471.666	10	↓ MOL2 SDF SMILES Flexibase

21526696

Analogs

21811815
21811817
21811824
21811826
15675863

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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)	4.89	12.6	-47.16	2	7	1	72	471.666	10	↓ MOL2 SDF SMILES Flexibase

21526698

Analogs

15675863
15675865
15675871

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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)	4.89	13.27	-49.54	2	7	1	72	471.666	10	↓ MOL2 SDF SMILES Flexibase

21526700

Analogs

21811820
21811822
15675867
15675869

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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	11.85	-46.58	2	7	1	72	457.639	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	9.62	-9.86	1	7	0	71	456.631	9	↓ MOL2 SDF SMILES Flexibase

21526703

Analogs

21811820
21811822
15675867
15675869

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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	12.67	-44.14	2	7	1	72	457.639	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.68	10.48	-11.34	1	7	0	71	456.631	9	↓ MOL2 SDF SMILES Flexibase

21526706

Analogs

15675863
15675865
15675871

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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)	5.38	13.65	-46.02	2	7	1	72	499.72	10	↓ MOL2 SDF SMILES Flexibase

21526708

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)	5.38	14.1	-45.88	2	7	1	72	499.72	10	↓ MOL2 SDF SMILES Flexibase

21526710

Analogs

21810544
21810546
21810684
21810686
21810688

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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)	5.04	12.69	-47.93	2	7	1	72	483.677	7	↓ MOL2 SDF SMILES Flexibase

21526712

Analogs

21810688
21810690
21810701
21810704
21810706

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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)	5.04	13.39	-51.45	2	7	1	72	483.677	7	↓ MOL2 SDF SMILES Flexibase

21526715

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)	3.91	10.67	-42.27	2	8	1	75	498.692	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	8.37	-10.93	1	8	0	74	497.684	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.68	-44.55	2	8	1	75	498.692	8	↓ MOL2 SDF SMILES Flexibase

21526718

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)	3.91	11.34	-47.13	2	8	1	75	498.692	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	8.96	-12.28	1	8	0	74	497.684	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	11.18	-51.19	2	8	1	75	498.692	8	↓ MOL2 SDF SMILES Flexibase

21526720

Analogs

21811114
21811116

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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)	2.76	8.48	-41.97	2	8	1	75	456.611	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.33	-45.1	2	8	1	75	456.611	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.01	-10.55	1	8	0	74	455.603	5	↓ MOL2 SDF SMILES Flexibase

21526722

Analogs

21811114
21811116

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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)	2.76	9.25	-44.03	2	8	1	75	456.611	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	9.12	-45.45	2	8	1	75	456.611	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.79	-12.39	1	8	0	74	455.603	5	↓ MOL2 SDF SMILES Flexibase

21526725

Analogs

21810721
21810723
21811073
21811075
21811110

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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)	4.77	11.92	-47.45	2	7	1	72	469.65	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	9.61	-9.8	1	7	0	71	468.642	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29163
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 = 29163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29163&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": "29163"        

    });
</script>

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