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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5392751

Analogs

208153

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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)	1.38	5.06	-57.68	1	7	-1	103	353.811	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	5.36	-16.8	2	7	0	101	354.819	6	↓ MOL2 SDF SMILES Flexibase

23292125

Analogs

36780489
36780999
36781652
36782464

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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)	1.03	3.63	-42.79	3	4	1	49	260.361	3	↓ MOL2 SDF SMILES Flexibase

149794

Analogs

36724137
36724139
41679264
41679265
43412044

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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)	2.53	0.92	-43.95	0	5	-1	79	246.242	3	↓ MOL2 SDF SMILES Flexibase

210315

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)	1.50	5.2	-54.86	1	4	-1	69	203.221	4	↓ MOL2 SDF SMILES Flexibase

18191658

Analogs

34977887

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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	4.71	-46.13	1	4	-1	51	206.25	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.83	-25.34	2	4	0	52	207.258	2	↓ MOL2 SDF SMILES Flexibase

342291

Analogs

44822681
44822682

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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)	2.73	0.59	-55.92	1	4	-1	69	220.248	3	↓ MOL2 SDF SMILES Flexibase

4208979

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)	1.84	3.55	-48.33	0	2	-1	40	206.04	1	↓ MOL2 SDF SMILES Flexibase

5010151

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)	1.43	7.61	-44.96	0	3	-1	64	206.246	4	↓ MOL2 SDF SMILES Flexibase

2552640

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)	1.18	-2.3	-67.47	0	8	-1	123	313.311	4	↓ MOL2 SDF SMILES Flexibase

169239

Analogs

32118610
36721174
37010355

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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)	1.72	5.73	-52.65	0	5	-1	78	282.341	3	↓ MOL2 SDF SMILES Flexibase

169238

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)	1.95	-3.94	-51.74	0	5	-1	77	302.759	3	↓ MOL2 SDF SMILES Flexibase

3864738

Analogs

42161819
42161821

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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)	1.18	6.89	-61.9	0	8	-1	123	313.311	4	↓ MOL2 SDF SMILES Flexibase

2552634

Analogs

42161819
42161821

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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)	1.18	6.58	-57.8	0	8	-1	123	313.311	4	↓ MOL2 SDF SMILES Flexibase

323746

Analogs

42161811
42161813

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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)	1.23	-3.4	-49.88	0	8	-1	123	313.311	4	↓ MOL2 SDF SMILES Flexibase

323749

Analogs

42161811
42161813

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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)	1.23	-3.4	-49.91	0	8	-1	123	313.311	4	↓ MOL2 SDF SMILES Flexibase

2816089

Analogs

6645536
6645537
39234956

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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)	1.72	-3.6	-50.98	0	5	-1	77	282.341	3	↓ MOL2 SDF SMILES Flexibase

2552632

Analogs

6645536
6645537
39234956

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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)	1.72	-3.6	-51.01	0	5	-1	77	282.341	3	↓ MOL2 SDF SMILES Flexibase

1802225

Analogs

36983367
36983368

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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	-4.06	-48.91	0	5	-1	77	302.759	3	↓ MOL2 SDF SMILES Flexibase

3864735

Analogs

36983367
36983368

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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	-4.06	-48.95	0	5	-1	77	302.759	3	↓ MOL2 SDF SMILES Flexibase

323724

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)	1.27	5.02	-50.96	0	5	-1	78	268.314	3	↓ MOL2 SDF SMILES Flexibase

323730

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)	1.27	4.96	-49.71	0	5	-1	78	268.314	3	↓ MOL2 SDF SMILES Flexibase

1512399

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)	1.45	4.69	-11.06	1	5	0	75	177.163	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.45	4.7	-8.69	1	5	0	75	177.163	1	↓ MOL2 SDF SMILES Flexibase

1508898

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)	3.70	3.98	-7.47	5	4	0	81	293.157	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	4.39	-28	6	4	1	82	294.165	1	↓ MOL2 SDF SMILES Flexibase

19881443

Analogs

20437138
31490045
35038647
35042852
45699908

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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)	2.09	7.34	-38.7	1	3	1	25	265.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.97	-7.85	0	3	0	24	264.344	5	↓ MOL2 SDF SMILES Flexibase

1871349

Analogs

36196799
36196802
36196804

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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)	2.06	7.31	-37.78	1	2	1	22	210.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.85	-5.91	0	2	0	20	209.314	4	↓ MOL2 SDF SMILES Flexibase

1724759

Analogs

33878451
36196799

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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	1.58	-36.15	1	2	1	21	212.338	6	↓ MOL2 SDF SMILES Flexibase

17946040

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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	5.96	-41.05	1	3	-1	42	255.12	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	6.07	-26.49	2	3	0	43	256.128	1	↓ MOL2 SDF SMILES Flexibase

317843

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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)	1.46	6.75	-38.35	0	4	-1	60	283.101	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	4.77	-10.35	1	4	0	58	284.109	2	↓ MOL2 SDF SMILES Flexibase

317844

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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)	1.46	6.76	-39.24	0	4	-1	60	283.101	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	4.76	-10.44	1	4	0	58	284.109	2	↓ MOL2 SDF SMILES Flexibase

5817304

Analogs

36667749
36667751
36677042
36677043

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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)	1.38	4.94	-41.47	2	2	1	29	165.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	5.22	-100.57	3	2	2	31	166.268	4	↓ MOL2 SDF SMILES Flexibase

13798253

Analogs

36789043
36790526
36790527
37092743
37095024

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	9	0.87	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	8.8	0.87	Binding ≤ 1μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	8.8	0.87	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)	1.93	6.09	-41.38	1	2	1	17	197.689	2	↓ MOL2 SDF SMILES Flexibase

19389732

Analogs

42763720
42763868

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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)	2.28	6.54	-39.87	1	2	1	17	199.705	4	↓ MOL2 SDF SMILES Flexibase

19282673

Analogs

34549396
36771208
37082228

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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)	1.52	5.13	-42.41	1	2	1	17	171.651	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.59	-4.35	0	2	0	16	170.643	2	↓ MOL2 SDF SMILES Flexibase

391171

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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)	0.38	1.69	-33.18	4	3	1	61	151.189	2	↓ MOL2 SDF SMILES Flexibase

239153

Analogs

44822679
44822680

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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	0.23	-56.53	1	4	-1	69	220.248	4	↓ MOL2 SDF SMILES Flexibase

386704

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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)	1.04	-1.88	-47.69	0	5	-1	63	261.301	4	↓ MOL2 SDF SMILES Flexibase

138887

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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	11.05	-60.75	0	5	-1	79	342.33	2	↓ MOL2 SDF SMILES Flexibase

267340

Analogs

5798268

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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	5.27	-61.67	3	5	-1	95	255.253	3	↓ MOL2 SDF SMILES Flexibase

23292121

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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)	1.97	4.61	-44.23	3	4	1	49	270.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.25	-9.55	2	4	0	44	269.348	3	↓ MOL2 SDF SMILES Flexibase

19702179

Analogs

37818179
42205357
42206597
43499917

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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)	-0.77	-1.6	-41.24	3	5	1	58	202.278	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.77	-3.06	-9.53	2	5	0	54	201.27	5	↓ MOL2 SDF SMILES Flexibase

40321598

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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)	2.97	7.51	-9.5	2	3	0	46	266.344	4	↓ MOL2 SDF SMILES Flexibase

264087

Analogs

39121255

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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	-3.23	-9.97	4	4	0	77	262.316	2	↓ MOL2 SDF SMILES Flexibase

5335758

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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)	2.55	-3.57	-11.2	4	5	0	90	339.402	3	↓ MOL2 SDF SMILES Flexibase

282098

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1257001

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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)	0.46	-9.69	-16.62	6	7	0	119	286.291	4	↓ MOL2 SDF SMILES Flexibase

2163480

Analogs

26509739

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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)	2.16	6.11	-7.22	0	1	0	23	149.218	2	↓ MOL2 SDF SMILES Flexibase

564495

Analogs

23549265

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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)	1.10	2.44	-10.28	2	2	0	43	167.233	3	↓ MOL2 SDF SMILES Flexibase

61361

Analogs

6300538
34980619
34980710

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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)	3.52	9.25	-9.32	0	1	0	17	228.316	4	↓ MOL2 SDF SMILES Flexibase

183895

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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)	1.97	6.99	-10.74	0	4	0	44	204.229	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.42	-29.36	1	4	1	45	205.237	3	↓ MOL2 SDF SMILES Flexibase

4982335

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)	2.92	0.22	-9.59	2	3	0	52	253.301	4	↓ MOL2 SDF SMILES Flexibase

17420931

Analogs

39261656

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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)	0.88	2.93	-13.45	1	3	0	50	163.176	0	↓ MOL2 SDF SMILES Flexibase

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catalog.name = sciexbb
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'sciexbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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