ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12231314

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	1.28	-10.66	1	8	0	91	364.409	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	1.47	-33.94	2	8	1	92	365.417	3	↓ MOL2 SDF SMILES Flexibase

12231316

Analogs

726063

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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)	1.98	1.17	-9.72	1	8	0	91	364.409	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	1.36	-32.78	2	8	1	92	365.417	3	↓ MOL2 SDF SMILES Flexibase

12231317

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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)	2.38	1.58	-10.72	1	8	0	91	378.436	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	1.77	-34.11	2	8	1	92	379.444	3	↓ MOL2 SDF SMILES Flexibase

12231319

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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)	2.18	0.54	-10.51	1	8	0	91	384.827	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	0.73	-32.73	2	8	1	92	385.835	3	↓ MOL2 SDF SMILES Flexibase

12231322

Analogs

12231331

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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)	2.21	0.7	-8.59	1	8	0	91	384.827	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	0.89	-32.98	2	8	1	92	385.835	3	↓ MOL2 SDF SMILES Flexibase

12231324

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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)	1.67	1.32	-11.85	1	8	0	91	368.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	1.51	-33.86	2	8	1	92	369.38	3	↓ MOL2 SDF SMILES Flexibase

12231328

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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)	2.84	0.58	-8.36	1	8	0	91	419.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	0.76	-34.57	2	8	1	92	420.28	3	↓ MOL2 SDF SMILES Flexibase

12231331

Analogs

12231322

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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)	2.84	0.57	-9.1	1	8	0	91	419.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	0.76	-35.96	2	8	1	92	420.28	3	↓ MOL2 SDF SMILES Flexibase

12231333

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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)	2.30	1.19	-10.44	1	8	0	91	402.817	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	1.38	-31.72	2	8	1	92	403.825	3	↓ MOL2 SDF SMILES Flexibase

12231347

Analogs

12231350
626121

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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)	2.57	2.78	-9.65	0	8	0	80	364.409	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	2.97	-31.78	1	8	1	81	365.417	3	↓ MOL2 SDF SMILES Flexibase

12231348

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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	2.82	-9.13	0	8	0	80	378.436	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	2.99	-30.88	1	8	1	81	379.444	3	↓ MOL2 SDF SMILES Flexibase

12231350

Analogs

12231347

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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)	2.99	3.1	-9.83	0	8	0	80	378.436	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	3.29	-31.93	1	8	1	81	379.444	3	↓ MOL2 SDF SMILES Flexibase

12231352

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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	3.15	-9.57	0	8	0	80	392.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	3.33	-31.47	1	8	1	81	393.471	3	↓ MOL2 SDF SMILES Flexibase

12231353

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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)	3.20	2.5	-10.64	0	8	0	80	398.854	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	2.66	-32.05	1	8	1	81	399.862	3	↓ MOL2 SDF SMILES Flexibase

12231355

Analogs

12231359

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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)	3.22	2.66	-8.56	0	8	0	80	398.854	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	2.82	-31.87	1	8	1	81	399.862	3	↓ MOL2 SDF SMILES Flexibase

12231359

Analogs

12231355

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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)	3.85	2.53	-9	0	8	0	80	433.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	2.69	-34.88	1	8	1	81	434.307	3	↓ MOL2 SDF SMILES Flexibase

12231362

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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	3.14	-10.52	0	8	0	80	416.844	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	3.33	-30.71	1	8	1	81	417.852	3	↓ MOL2 SDF SMILES Flexibase

12231363

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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	2.47	-9.57	0	8	0	80	433.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	2.66	-30.57	1	8	1	81	434.307	3	↓ MOL2 SDF SMILES Flexibase

12231669

Analogs

12231695
12231708

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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	3.09	-9.41	0	8	0	80	378.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	3.27	-31.37	1	8	1	81	379.444	4	↓ MOL2 SDF SMILES Flexibase

12231671

Analogs

12231698
12231712

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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)	3.69	3.35	-8.93	0	8	0	80	406.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	3.54	-30.69	1	8	1	81	407.498	5	↓ MOL2 SDF SMILES Flexibase

12231674

Analogs

12231685
12231716
11613319

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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	2.74	-11.01	0	9	0	89	408.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	2.93	-31.94	1	9	1	90	409.47	6	↓ MOL2 SDF SMILES Flexibase

12231675

Analogs

12231702
12231720

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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)	2.43	4.31	-13.85	0	10	0	106	422.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.49	-35.54	1	10	1	107	423.453	6	↓ MOL2 SDF SMILES Flexibase

12231678

Analogs

12231706
12231724

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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)	1.30	0.25	-16.85	2	10	0	123	407.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	0.44	-37.26	3	10	1	124	408.442	5	↓ MOL2 SDF SMILES Flexibase

12231681

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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)	3.34	3.52	-10.62	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	3.71	-32.51	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231683

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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)	4.09	3.65	-10.17	0	8	0	80	420.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	3.84	-31.98	1	8	1	81	421.525	5	↓ MOL2 SDF SMILES Flexibase

12231685

Analogs

12231689
12231674

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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	3.2	-11.96	0	9	0	89	422.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	3.38	-32.97	1	9	1	90	423.497	6	↓ MOL2 SDF SMILES Flexibase

12231689

Analogs

12231685

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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)	3.33	3.18	-11.94	0	9	0	89	436.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	3.37	-32.65	1	9	1	90	437.524	7	↓ MOL2 SDF SMILES Flexibase

12231692

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)	1.70	11.11	-17.74	2	10	0	123	421.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	0.87	-38.19	3	10	1	124	422.469	5	↓ MOL2 SDF SMILES Flexibase

12231695

Analogs

12231669

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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	3.41	-9.59	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	3.6	-31.31	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231698

Analogs

12231671

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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)	4.11	3.67	-9.05	0	8	0	80	420.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	3.86	-30.66	1	8	1	81	421.525	5	↓ MOL2 SDF SMILES Flexibase

12231701

Analogs

11613319

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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	2.76	-11.24	0	9	0	89	436.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	2.94	-31.86	1	9	1	90	437.524	7	↓ MOL2 SDF SMILES Flexibase

12231702

Analogs

12231675

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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)	2.86	4.63	-13.97	0	10	0	106	436.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	4.82	-35.54	1	10	1	107	437.48	6	↓ MOL2 SDF SMILES Flexibase

12231706

Analogs

12231678

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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	0.57	-17.06	2	10	0	123	421.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	0.76	-37.22	3	10	1	124	422.469	5	↓ MOL2 SDF SMILES Flexibase

12231708

Analogs

12231669

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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	3.41	-9.59	0	8	0	80	392.463	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	3.6	-31.32	1	8	1	81	393.471	4	↓ MOL2 SDF SMILES Flexibase

12231712

Analogs

12231671

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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)	4.14	3.67	-8.97	0	8	0	80	420.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	3.86	-30.64	1	8	1	81	421.525	5	↓ MOL2 SDF SMILES Flexibase

12231716

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12231718
12231674

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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)	3.00	3.06	-11.05	0	9	0	89	422.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	3.25	-31.86	1	9	1	90	423.497	6	↓ MOL2 SDF SMILES Flexibase

12231718

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12231716

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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)	3.38	3.04	-10.94	0	9	0	89	436.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	3.23	-31.57	1	9	1	90	437.524	7	↓ MOL2 SDF SMILES Flexibase

12231720

Analogs

12231675

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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)	2.88	4.63	-13.96	0	10	0	106	436.472	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	4.82	-35.57	1	10	1	107	437.48	6	↓ MOL2 SDF SMILES Flexibase

12231724

Analogs

12231678

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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)	1.75	0.57	-17.06	2	10	0	123	421.461	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	0.76	-37.32	3	10	1	124	422.469	5	↓ MOL2 SDF SMILES Flexibase

12231725

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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	3.43	-9.5	0	8	0	80	406.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	3.62	-31.02	1	8	1	81	407.498	4	↓ MOL2 SDF SMILES Flexibase

12231729

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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)	4.51	3.58	-9.01	0	8	0	80	434.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	3.77	-30.42	1	8	1	81	435.552	5	↓ MOL2 SDF SMILES Flexibase

12231732

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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)	3.38	3.1	-10.99	0	9	0	89	436.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	3.28	-31.58	1	9	1	90	437.524	6	↓ MOL2 SDF SMILES Flexibase

12231734

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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)	2.13	0.62	-16.72	2	10	0	123	435.488	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	0.81	-36.28	3	10	1	124	436.496	5	↓ MOL2 SDF SMILES Flexibase

12231739

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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	3.55	-11.92	0	8	0	80	396.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	3.74	-32.56	1	8	1	81	397.434	4	↓ MOL2 SDF SMILES Flexibase

12231740

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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)	3.81	3.68	-11.49	0	8	0	80	424.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	3.87	-32.03	1	8	1	81	425.488	5	↓ MOL2 SDF SMILES Flexibase

12231744

Analogs

12231745

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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	3.19	-13.22	0	9	0	89	426.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	3.39	-33.1	1	9	1	90	427.46	6	↓ MOL2 SDF SMILES Flexibase

12231745

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12231744

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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	3.16	-12.96	0	9	0	89	440.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	3.35	-32.78	1	9	1	90	441.487	7	↓ MOL2 SDF SMILES Flexibase

12231748

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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)	2.55	4.77	-16.6	0	10	0	106	440.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	4.96	-36.97	1	10	1	107	441.443	6	↓ MOL2 SDF SMILES Flexibase

12231751

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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)	1.42	10.76	-18.97	2	10	0	123	425.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	0.91	-38.76	3	10	1	124	426.432	5	↓ MOL2 SDF SMILES Flexibase

12231753

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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)	3.11	3.83	-8.66	0	8	0	80	396.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	4.01	-33.18	1	8	1	81	397.434	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 96909
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 = 96909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=96909&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": "96909"        

    });
</script>

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