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ZINC Item

Suppliers, Protomers, & Similar Substances

33218939

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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	8.42	-14.31	1	3	0	42	352.175	2	↓ MOL2 SDF SMILES Flexibase

33218940

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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)	3.30	8.59	-11.91	1	6	0	88	383.145	3	↓ MOL2 SDF SMILES Flexibase

33218941

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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)	4.02	8.44	-11.31	1	3	0	42	372.593	2	↓ MOL2 SDF SMILES Flexibase

33218942

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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)	4.02	8.37	-11.67	1	3	0	42	372.593	2	↓ MOL2 SDF SMILES Flexibase

33218985

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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)	4.02	8.49	-15.56	1	3	0	42	372.593	2	↓ MOL2 SDF SMILES Flexibase

33219019

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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)	2.90	7.92	-12.22	1	6	0	88	369.118	3	↓ MOL2 SDF SMILES Flexibase

33219020

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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	7.79	-10.18	1	3	0	42	358.566	2	↓ MOL2 SDF SMILES Flexibase

33219021

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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	7.72	-13.67	1	3	0	42	358.566	2	↓ MOL2 SDF SMILES Flexibase

33219058

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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)	3.16	7.91	-14.12	1	3	0	42	356.138	2	↓ MOL2 SDF SMILES Flexibase

33219069

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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)	2.95	8.51	-12.41	1	6	0	88	383.145	3	↓ MOL2 SDF SMILES Flexibase

33221376

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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	5.8	-17.09	2	4	0	66	374.565	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.75	-40.54	1	4	-1	65	373.557	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	4.99	-13.19	2	4	0	62	374.565	2	↓ MOL2 SDF SMILES Flexibase

46671263

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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)	4.15	8.58	-13.12	1	3	0	42	417.044	2	↓ MOL2 SDF SMILES Flexibase

46671398

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	10.24	-48.5	2	4	1	46	298.41	6	↓ MOL2 SDF SMILES Flexibase

46671784

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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)	2.54	10.02	-48.13	2	4	1	46	298.41	6	↓ MOL2 SDF SMILES Flexibase

71499008

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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)	3.45	7.65	-11.69	1	3	0	42	309.138	2	↓ MOL2 SDF SMILES Flexibase

71564384

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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)	1.76	6.84	-14.33	1	5	0	68	256.261	4	↓ MOL2 SDF SMILES Flexibase

71564385

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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)	2.17	7.53	-13.09	1	5	0	68	270.288	4	↓ MOL2 SDF SMILES Flexibase

71564469

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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)	1.61	8.25	-16.08	1	11	0	160	346.255	6	↓ MOL2 SDF SMILES Flexibase

52943313

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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)	2.10	5.36	-57.34	4	5	1	79	272.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.96	-15.79	3	5	0	77	271.32	4	↓ MOL2 SDF SMILES Flexibase

52943324

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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	5.23	-17.3	3	5	0	77	257.293	3	↓ MOL2 SDF SMILES Flexibase

52943343

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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	5.98	-17.17	3	5	0	77	271.32	3	↓ MOL2 SDF SMILES Flexibase

52943621

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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)	2.67	7.75	-17.25	1	5	0	75	267.288	3	↓ MOL2 SDF SMILES Flexibase

11535690

Analogs

34975420
39648799

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Popular Name: LS-27403 LS-27403

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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)	1.93	6.19	-13.8	1	3	0	42	198.225	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	5.96	-28.9	2	3	1	43	199.233	2	↓ MOL2 SDF SMILES Flexibase

11535859

Analogs

21968869
23082092
73774

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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)	2.75	0.84	-13.5	1	3	0	42	226.279	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	0.49	-28.73	2	3	1	43	227.287	2	↓ MOL2 SDF SMILES Flexibase

11535879

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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)	2.54	1.02	-17.18	1	4	0	51	242.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	0.63	-28.94	2	4	1	52	243.286	3	↓ MOL2 SDF SMILES Flexibase

11535885

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36882908

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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	1.39	-11.67	1	3	0	42	244.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	1.04	-26.15	2	3	1	43	245.277	2	↓ MOL2 SDF SMILES Flexibase

11535897

Analogs

19812124
23082090
9313529
29658

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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)	2.75	1.04	-13.98	1	3	0	42	226.279	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	0.68	-27.2	2	3	1	43	227.287	2	↓ MOL2 SDF SMILES Flexibase

11535898

Analogs

19812116
48782412
304283

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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	1.04	-13.64	1	3	0	42	226.279	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	0.68	-27.07	2	3	1	43	227.287	2	↓ MOL2 SDF SMILES Flexibase

11535899

Analogs

5332879

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	0.76	-14.39	1	4	0	51	242.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	0.4	-29.13	2	4	1	52	243.286	3	↓ MOL2 SDF SMILES Flexibase

53455728

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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)	1.69	5.86	-21.9	2	5	0	71	287.294	3	↓ MOL2 SDF SMILES Flexibase

53455731

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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)	1.69	5.79	-21.7	2	5	0	71	287.294	3	↓ MOL2 SDF SMILES Flexibase

20360784

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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)	2.74	5.59	-11.6	3	4	0	68	306.163	2	↓ MOL2 SDF SMILES Flexibase

20360795

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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	5.48	-11.74	3	4	0	68	261.712	2	↓ MOL2 SDF SMILES Flexibase

20362004

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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)	3.27	4.59	-16.7	2	4	0	62	307.147	2	↓ MOL2 SDF SMILES Flexibase

20362116

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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	4.48	-16.86	2	4	0	62	262.696	2	↓ MOL2 SDF SMILES Flexibase

36159431

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Popular Name: DNC006721 DNC006721

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5-1-E	Metabotropic Glutamate Receptor 5 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1530	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM5_RAT	P31424	Metabotropic Glutamate Receptor 5, Rat	1530	0.48	Binding ≤ 10μM

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	7.11	-13.29	1	3	0	42	267.115	2	↓ MOL2 SDF SMILES Flexibase

53565997

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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)	0.60	1.15	-22.75	3	6	0	102	277.305	3	↓ MOL2 SDF SMILES Flexibase

12536405

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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)	2.11	7.23	-18.05	1	4	0	66	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7	-36.17	2	4	1	67	238.27	2	↓ MOL2 SDF SMILES Flexibase

12536601

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12736070
16476767

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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)	2.11	4.14	-13.49	2	4	0	62	228.251	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	3.91	-29	3	4	1	63	229.259	2	↓ MOL2 SDF SMILES Flexibase

12536773

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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)	2.41	7.27	-14.43	1	4	0	45	255.321	3	↓ MOL2 SDF SMILES Flexibase

12536774

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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)	2.01	6.6	-14.56	1	4	0	45	241.294	3	↓ MOL2 SDF SMILES Flexibase

12536794

Analogs

12523136

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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)	3.37	5.78	-12.82	2	4	0	62	270.332	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	5.55	-28.87	3	4	1	63	271.34	3	↓ MOL2 SDF SMILES Flexibase

12536795

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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)	2.46	3.43	-15.7	2	5	0	71	323.146	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	3.21	-33.94	3	5	1	73	324.154	3	↓ MOL2 SDF SMILES Flexibase

12537948

Analogs

27650536
5333150

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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)	2.35	7.11	-16.41	1	5	0	60	286.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	6.87	-32.41	2	5	1	62	287.339	5	↓ MOL2 SDF SMILES Flexibase

12538005

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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)	2.77	7.84	-14.91	1	3	0	42	258.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.6	-28.36	2	3	1	43	259.354	3	↓ MOL2 SDF SMILES Flexibase

12538137

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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)	2.08	7.26	-14.71	1	4	0	66	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.04	-34.56	2	4	1	67	238.27	2	↓ MOL2 SDF SMILES Flexibase

12538317

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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)	1.74	7.18	-15.36	1	4	0	66	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	6.98	-34.87	2	4	1	67	238.27	2	↓ MOL2 SDF SMILES Flexibase

12538391

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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)	2.08	7.36	-15.05	1	4	0	66	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.13	-34.17	2	4	1	67	238.27	2	↓ MOL2 SDF SMILES Flexibase

12538396

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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)	1.66	6.59	-18.07	1	4	0	66	223.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	6.37	-37.25	2	4	1	67	224.243	2	↓ MOL2 SDF SMILES Flexibase

12538739

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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)	2.15	7.45	-16.27	1	5	0	68	270.288	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	7.25	-34.69	2	5	1	70	271.296	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12712
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 = 12712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12712&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": "12712"        

    });
</script>

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