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ZINC Item

Suppliers, Protomers, & Similar Substances

17971439

Analogs

36881022
36881023
36881026
36881027
36881028

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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)	3.13	8.3	-7.1	0	3	0	37	257.333	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.13	8.58	-8.74	0	3	0	37	257.333	1	↓ MOL2 SDF SMILES Flexibase

17976020

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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	11.58	-10.14	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.49	11.57	-10.14	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase

17976026

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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)	4.99	12.35	-10.18	0	5	0	64	357.45	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.99	12.36	-10.16	0	5	0	64	357.45	8	↓ MOL2 SDF SMILES Flexibase

17976032

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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)	4.46	11.64	-12.29	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase

17976034

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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)	4.46	11.58	-10.91	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.46	11.59	-10.89	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase

17976038

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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)	4.94	12.62	-14.73	0	5	0	64	357.45	8	↓ MOL2 SDF SMILES Flexibase

17976044

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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)	4.97	12.36	-10.98	0	5	0	64	357.45	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.97	12.37	-10.88	0	5	0	64	357.45	8	↓ MOL2 SDF SMILES Flexibase

17976050

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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	11.82	-14.98	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.44	11.81	-14.93	0	5	0	64	343.423	7	↓ MOL2 SDF SMILES Flexibase

17976065

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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)	3.57	8.26	-7.15	0	3	0	37	297.276	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.57	8.32	-8.5	0	3	0	37	297.276	2	↓ MOL2 SDF SMILES Flexibase

17976067

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)	3.57	8.25	-7.16	0	3	0	37	297.276	2	↓ MOL2 SDF SMILES Flexibase

17986673

Analogs

36881026
36881027
36881036
36881037

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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)	2.58	8.26	-13.49	0	4	0	54	285.343	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.58	8.31	-15.18	0	4	0	54	285.343	2	↓ MOL2 SDF SMILES Flexibase

17986684

Analogs

4018809

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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)	2.59	7.47	-57.1	0	5	-1	78	286.307	2	↓ MOL2 SDF SMILES Flexibase

17986687

Analogs

4018809

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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)	2.59	7.57	-61.08	0	5	-1	78	286.307	2	↓ MOL2 SDF SMILES Flexibase

17986690

Analogs

36668815
36683070

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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	6.92	-7.25	0	4	0	47	273.332	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.76	7.17	-8.58	0	4	0	47	273.332	2	↓ MOL2 SDF SMILES Flexibase

17986693

Analogs

4008920

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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)	2.22	4.77	-7.71	1	4	0	58	259.305	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.22	5.02	-9.13	1	4	0	58	259.305	1	↓ MOL2 SDF SMILES Flexibase

17986702

Analogs

39372638
39372640

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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)	4.31	11.08	-9.22	0	5	0	64	343.423	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.31	10.81	-7.81	0	5	0	64	343.423	6	↓ MOL2 SDF SMILES Flexibase

17986705

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)	3.75	10.02	-7.88	0	5	0	64	329.396	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.75	10.3	-9.34	0	5	0	64	329.396	5	↓ MOL2 SDF SMILES Flexibase

17986708

Analogs

39372638
39372640

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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	10.24	-7.92	0	5	0	64	329.396	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.75	10.28	-9.44	0	5	0	64	329.396	5	↓ MOL2 SDF SMILES Flexibase

17986711

Analogs

36668815
36683070

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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	7.86	-7.11	0	4	0	47	287.359	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	8.14	-8.67	0	4	0	47	287.359	3	↓ MOL2 SDF SMILES Flexibase

17986714

Analogs

36668815
36683070

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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	8.07	-7.05	0	4	0	47	287.359	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	8.12	-8.64	0	4	0	47	287.359	3	↓ MOL2 SDF SMILES Flexibase

17986785

Analogs

4976714

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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)	2.61	7.48	-52.5	0	5	-1	78	286.307	2	↓ MOL2 SDF SMILES Flexibase

17986788

Analogs

4976714

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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)	2.61	7.28	-52.61	0	5	-1	78	286.307	2	↓ MOL2 SDF SMILES Flexibase

17986940

Analogs

36683027
36683087

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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	6.8	-11.36	0	4	0	47	259.305	2	↓ MOL2 SDF SMILES Flexibase

17986961

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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)	4.20	9.19	-8.28	0	3	0	37	331.721	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.20	9.18	-8.25	0	3	0	37	331.721	2	↓ MOL2 SDF SMILES Flexibase

17987564

Analogs

39750038

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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)	2.25	9.07	-10.86	0	5	0	64	301.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	9.12	-12.4	0	5	0	64	301.342	3	↓ MOL2 SDF SMILES Flexibase

17987566

Analogs

39750038

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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)	2.25	9.14	-12.15	0	5	0	64	301.342	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.25	8.85	-10.75	0	5	0	64	301.342	3	↓ MOL2 SDF SMILES Flexibase

17987918

Analogs

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Popular Name: isopropyl isopropyl

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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)	3.61	9.54	-8.41	0	5	0	64	315.369	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.61	9.54	-8.4	0	5	0	64	315.369	4	↓ MOL2 SDF SMILES Flexibase

17987957

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	7.75	-6.72	3	37	263.724	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.35	7.81	-8.08	3	37	263.724	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.35	7.74	-6.73	3	37	263.724	1	↓ MOL2 SDF SMILES Flexibase

17987960

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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)	3.35	7.88	-9.63	0	3	0	37	263.724	1	↓ MOL2 SDF SMILES Flexibase

17987981

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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)	3.03	8.44	-10.44	0	6	0	83	288.303	2	↓ MOL2 SDF SMILES Flexibase

17988017

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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	9.45	-8.7	0	3	0	37	356.647	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.49	9.49	-7.72	0	3	0	37	356.647	1	↓ MOL2 SDF SMILES Flexibase

17988019

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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	9.47	-7.71	0	3	0	37	356.647	1	↓ MOL2 SDF SMILES Flexibase

17988025

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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)	4.50	9.88	-7.55	0	3	0	37	370.674	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.50	10.06	-8.58	0	3	0	37	370.674	1	↓ MOL2 SDF SMILES Flexibase

17988028

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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)	4.50	10.1	-7.51	0	3	0	37	370.674	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.50	10.08	-8.61	0	3	0	37	370.674	1	↓ MOL2 SDF SMILES Flexibase

17988031

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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)	4.27	9.59	-5.99	0	3	0	37	350.256	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.27	9.64	-7.54	0	3	0	37	350.256	1	↓ MOL2 SDF SMILES Flexibase

17988481

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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)	3.87	11.99	-15.07	0	6	0	81	371.433	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.87	11.99	-15.1	0	6	0	81	371.433	6	↓ MOL2 SDF SMILES Flexibase

17989021

Analogs

9583523
9583525

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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)	2.68	8.76	-48.54	0	8	-1	123	331.304	3	↓ MOL2 SDF SMILES Flexibase

17989024

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9583523
9583525

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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)	2.68	8.54	-48.36	0	8	-1	123	331.304	3	↓ MOL2 SDF SMILES Flexibase

19432570

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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)	3.48	7.85	-6.65	0	3	0	37	308.175	1	↓ MOL2 SDF SMILES Flexibase

19442452

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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)	3.60	8.12	-8.47	0	3	0	37	326.165	1	↓ MOL2 SDF SMILES Flexibase

19988617

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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	8.95	-52.77	0	5	-1	78	306.725	2	↓ MOL2 SDF SMILES Flexibase

36157651

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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)	2.52	8.06	-13.25	0	4	0	61	272.279	1	↓ MOL2 SDF SMILES Flexibase

36158706

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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)	1.95	5.92	-38.67	3	4	1	65	277.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	5.39	-9.92	2	4	0	63	276.311	2	↓ MOL2 SDF SMILES Flexibase

36159388

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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)	2.56	6.86	-14.79	2	4	0	63	306.362	2	↓ MOL2 SDF SMILES Flexibase

36881012

Analogs

11566293
4377580

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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)	0.56	5.99	-47.61	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.66	-7.31	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881013

Analogs

11566293
4377580

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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)	0.56	5.99	-47.56	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.69	-6.88	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881036

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13549269

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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)	0.54	5.99	-46.96	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	5.69	-6.74	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881037

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13549269

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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)	0.54	5.99	-46.82	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	5.65	-7.7	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881060

Analogs

46466919
46466927
4845902

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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)	0.51	6.23	-47.37	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	5.9	-9.39	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

36881061

Analogs

46466919
46466927
4845902

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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)	0.51	6.36	-46.97	3	4	1	65	273.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	6.09	-8.23	2	4	0	63	272.348	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40462
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 = 40462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40462&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": "40462"        

    });
</script>

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