ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

685

Analogs

1718902
1718903
1718904

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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)	-0.98	6.8	-26.41	1	2	1	23	242.342	0	↓ MOL2 SDF SMILES Flexibase

699

Analogs

1842857

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Popular Name: MI) MI)

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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	2.88	-41.61	0	5	1	52	251.306	3	↓ MOL2 SDF SMILES Flexibase

835

Analogs

838
2019966
4097922
4214628
4214631

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Popular Name: ethylBLAHol ethylBLAHol

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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)	3.25	-2.31	-36.82	2	3	1	29	297.422	1	↓ MOL2 SDF SMILES Flexibase

838

Analogs

2019966
4097922
4214628
4214631
5651350

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Popular Name: BLAHol BLAHol

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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	-2.71	-40.91	2	3	1	29	269.368	0	↓ MOL2 SDF SMILES Flexibase

11535793

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)	2.14	7.73	-27.62	1	2	1	19	205.306	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	7.27	-7.25	0	2	0	18	204.298	1	↓ MOL2 SDF SMILES Flexibase

11814296

Analogs

11814297

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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)	0.61	-1.92	-18.33	1	8	0	89	395.463	3	↓ MOL2 SDF SMILES Flexibase

11814297

Analogs

11814296

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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)	0.61	-1.81	-17.71	1	8	0	89	395.463	3	↓ MOL2 SDF SMILES Flexibase

19989261

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)	5.15	17.38	-28.51	0	2	1	12	458.625	2	↓ MOL2 SDF SMILES Flexibase

19989266

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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)	5.26	15.97	-31.5	0	4	1	31	518.677	4	↓ MOL2 SDF SMILES Flexibase

11842126

Analogs

11842128

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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	0.6	-29.75	0	7	0	80	459.546	4	↓ MOL2 SDF SMILES Flexibase

11842128

Analogs

11842126

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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	0.99	-34.18	0	7	0	80	459.546	4	↓ MOL2 SDF SMILES Flexibase

11844638

Analogs

11844639

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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)	3.73	-0.17	-11.38	1	7	0	76	441.535	4	↓ MOL2 SDF SMILES Flexibase

11844639

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11844638

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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)	3.73	-0.33	-11.64	1	7	0	76	441.535	4	↓ MOL2 SDF SMILES Flexibase

36128108

Analogs

8964410

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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)	0.59	9.9	-19.53	2	7	0	90	284.323	1	↓ MOL2 SDF SMILES Flexibase

36128110

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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)	0.57	9.87	-30.5	3	7	0	93	316.39	1	↓ MOL2 SDF SMILES Flexibase

36139274

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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)	0.97	5.4	-30.19	1	7	0	92	397.456	2	↓ MOL2 SDF SMILES Flexibase

36139323

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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)	1.17	5.39	-27.02	1	7	0	88	417.512	2	↓ MOL2 SDF SMILES Flexibase

20358098

Analogs

38601686

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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	5.24	-5.66	0	2	0	18	201.067	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.67	-28.53	1	2	1	19	202.075	0	↓ MOL2 SDF SMILES Flexibase

20358129

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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)	0.26	2.41	-27.63	2	3	1	39	153.205	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	1.98	-11.88	1	3	0	38	152.197	1	↓ MOL2 SDF SMILES Flexibase

20615931

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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	12	-59.86	2	8	1	90	475.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	9.72	-25.46	1	8	0	89	474.561	7	↓ MOL2 SDF SMILES Flexibase

20615933

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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)	2.50	11.4	-62.9	2	8	1	90	472.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	9.11	-27.28	1	8	0	89	471.561	7	↓ MOL2 SDF SMILES Flexibase

20615936

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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)	3.31	10.45	-57.92	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.33	-21.69	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20615941

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)	2.36	12.67	-67.87	2	12	1	141	520.57	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	10.4	-34.1	1	12	0	140	519.562	8	↓ MOL2 SDF SMILES Flexibase

20615946

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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)	3.72	13.81	-72.01	2	10	1	123	516.578	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	11.52	-35.12	1	10	0	122	515.57	8	↓ MOL2 SDF SMILES Flexibase

20616153

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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	11.83	-58.69	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	10.72	-69.76	1	8	-1	99	485.564	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.7	-22.86	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20616155

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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)	3.88	14.01	-57.19	2	7	1	77	485.608	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.89	-21.43	1	7	0	76	484.6	8	↓ MOL2 SDF SMILES Flexibase

20616161

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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)	2.86	11.01	-63.02	4	8	1	103	486.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	8.73	-28.95	3	8	0	102	485.588	7	↓ MOL2 SDF SMILES Flexibase

20616164

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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)	4.41	13.78	-58.06	2	7	1	77	506.026	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	11.66	-22.14	1	7	0	76	505.018	7	↓ MOL2 SDF SMILES Flexibase

20616169

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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)	3.28	10.24	-63.85	3	8	1	97	487.58	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	7.96	-28.78	2	8	0	96	486.572	7	↓ MOL2 SDF SMILES Flexibase

20616177

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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)	2.96	12.49	-63.83	3	9	1	106	528.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	10.21	-28.3	2	9	0	105	527.625	8	↓ MOL2 SDF SMILES Flexibase

20616184

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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	11.53	-61.32	3	9	1	106	501.611	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	9.26	-28.35	2	9	0	105	500.603	7	↓ MOL2 SDF SMILES Flexibase

20616190

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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)	2.60	9.18	-54.76	3	10	1	115	508.628	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.9	-20.19	2	10	0	114	507.62	8	↓ MOL2 SDF SMILES Flexibase

20616195

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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)	3.04	11.23	-59.21	2	8	1	90	461.542	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.95	-25.04	1	8	0	89	460.534	7	↓ MOL2 SDF SMILES Flexibase

20616197

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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	11.38	-60.55	2	8	1	90	472.569	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.09	-25.95	1	8	0	89	471.561	7	↓ MOL2 SDF SMILES Flexibase

20616199

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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	14.86	-74.17	2	10	1	123	516.578	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	12.59	-38.7	1	10	0	122	515.57	8	↓ MOL2 SDF SMILES Flexibase

20616201

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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)	4.18	13.96	-55.54	2	7	1	77	485.608	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	11.83	-19.96	1	7	0	76	484.6	7	↓ MOL2 SDF SMILES Flexibase

20616203

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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)	3.92	13.23	-64.76	2	7	1	77	489.571	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	10.95	-29.03	1	7	0	76	488.563	7	↓ MOL2 SDF SMILES Flexibase

20616206

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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)	3.95	13.35	-56.42	2	7	1	77	489.571	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.23	-19.93	1	7	0	76	488.563	7	↓ MOL2 SDF SMILES Flexibase

53546958

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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	7.9	-37.86	2	7	1	83	350.402	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	7.49	-18.67	1	7	0	82	349.394	3	↓ MOL2 SDF SMILES Flexibase

53547288

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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)	1.56	9.58	-50.3	2	6	1	70	349.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	9.18	-31.55	1	6	0	69	348.406	3	↓ MOL2 SDF SMILES Flexibase

53547339

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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	7.94	-54.53	2	7	1	83	350.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	7.5	-33.44	1	7	0	82	349.394	4	↓ MOL2 SDF SMILES Flexibase

53547367

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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)	0.66	10.35	-46.16	2	7	1	79	323.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.66	9.91	-29.67	1	7	0	78	322.372	4	↓ MOL2 SDF SMILES Flexibase

53547386

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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)	2.40	9.49	-38.18	2	4	1	48	316.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.08	-21.55	1	4	0	47	315.442	4	↓ MOL2 SDF SMILES Flexibase

53547388

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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)	2.40	9.48	-37.58	2	4	1	48	316.45	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	9.06	-21.69	1	4	0	47	315.442	4	↓ MOL2 SDF SMILES Flexibase

53547439

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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)	2.42	9.62	-34.74	2	5	1	57	340.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	9.17	-19.29	1	5	0	56	339.439	5	↓ MOL2 SDF SMILES Flexibase

53547441

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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)	2.42	9.6	-35.42	2	5	1	57	340.447	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	9.16	-18.64	1	5	0	56	339.439	5	↓ MOL2 SDF SMILES Flexibase

53547447

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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	6.27	-51.67	2	6	1	82	348.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	5.87	-36.35	1	6	0	81	347.44	4	↓ MOL2 SDF SMILES Flexibase

53547448

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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	6.5	-50.01	2	6	1	82	348.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	6.07	-36.27	1	6	0	81	347.44	4	↓ MOL2 SDF SMILES Flexibase

53547561

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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)	2.03	8.31	-38.24	2	5	1	57	314.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	7.9	-21.7	1	5	0	56	313.401	6	↓ MOL2 SDF SMILES Flexibase

12032066

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12032068
12032073
12032075
12032096
12032097

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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)	1.06	6.44	-24.94	0	4	0	42	246.31	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4800
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 = 4800 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4800&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": "4800"        

    });
</script>

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