ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12232188

Analogs

12232192
13810748
13810749
4371088
4371090

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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)	1.07	-5.36	-15.73	3	10	0	124	403.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	-5.16	-42.6	4	10	1	125	404.447	8	↓ MOL2 SDF SMILES Flexibase

12232192

Analogs

13810748
13810749
4371088
4371090
4371125

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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)	1.07	-5.58	-17.4	3	10	0	124	403.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	-5.35	-43.86	4	10	1	125	404.447	8	↓ MOL2 SDF SMILES Flexibase

12232195

Analogs

12232198
4038233

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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)	1.34	-5.3	-15.37	3	10	0	124	417.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	-5.09	-45.32	4	10	1	125	418.474	9	↓ MOL2 SDF SMILES Flexibase

12232198

Analogs

4038233

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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)	1.34	-5.52	-17.12	3	10	0	124	417.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	-5.28	-46.67	4	10	1	125	418.474	9	↓ MOL2 SDF SMILES Flexibase

12232203

Analogs

12232205
12232209
12232214
13810698
13810699

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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	-5.24	-16.19	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	-5.03	-42.51	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232205

Analogs

12232209
12232214
13810698
13810699
13810700

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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	-5.31	-15.53	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	-5.1	-44.63	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232209

Analogs

12232214
13810698
13810699
13810700
13810701

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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	-5.27	-15.39	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	-5.03	-44.62	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232214

Analogs

13810698
13810699
13810700
13810701
12232203

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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	-5.16	-14.2	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	-4.93	-44.08	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232217

Analogs

12232221
7425728
7425726

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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)	2.82	-2.14	-15.23	2	9	0	103	415.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	-1.91	-43.32	3	9	1	105	416.502	8	↓ MOL2 SDF SMILES Flexibase

12232221

Analogs

7425728
7425726

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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)	2.82	-1.92	-13.42	2	9	0	103	415.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	-1.72	-41.99	3	9	1	105	416.502	8	↓ MOL2 SDF SMILES Flexibase

12232222

Analogs

12232226
12232229
12232231
9015213

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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)	0.53	-3.46	-14.05	3	11	0	140	417.422	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	-3.22	-47.94	4	11	1	142	418.43	9	↓ MOL2 SDF SMILES Flexibase

12232226

Analogs

12232229
12232231
9015213

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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)	0.53	-3.45	-14.06	3	11	0	140	417.422	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	-3.21	-47.98	4	11	1	142	418.43	9	↓ MOL2 SDF SMILES Flexibase

12232229

Analogs

12232231
9015213

Draw Identity 99% 90% 80% 70%

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)	1.54	-1.48	-14.05	2	11	0	130	431.449	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	-1.27	-46.97	3	11	1	131	432.457	9	↓ MOL2 SDF SMILES Flexibase

12232231

Analogs

9015213

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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)	1.54	-1.48	-14.04	2	11	0	130	431.449	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	-1.28	-46.92	3	11	1	131	432.457	9	↓ MOL2 SDF SMILES Flexibase

12232245

Analogs

12232248

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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)	0.94	-4.29	-13.46	3	9	0	114	373.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	-4.01	-41.06	4	9	1	115	374.421	7	↓ MOL2 SDF SMILES Flexibase

12232248

Analogs

12232245

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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)	0.94	-4.46	-15.34	3	9	0	114	373.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	-4.17	-42.26	4	9	1	115	374.421	7	↓ MOL2 SDF SMILES Flexibase

12232252

Analogs

12232254
12232284
12232287

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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)	1.39	-3.97	-13.39	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	-3.68	-41.06	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232254

Analogs

12232284
12232287
12232252

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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)	1.39	-4.14	-15.28	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	-3.85	-42.18	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232257

Analogs

12232259

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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)	1.34	-3.89	-13.29	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	-3.61	-40.99	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232259

Analogs

12232257

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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)	1.34	-4.06	-15.12	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	-3.77	-42.16	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232262

Analogs

12232266

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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)	1.36	-3.97	-13.72	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	-3.68	-41.22	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232266

Analogs

12232262

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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)	1.36	-4.14	-15.54	3	9	0	114	387.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	-3.85	-42.43	4	9	1	115	388.448	7	↓ MOL2 SDF SMILES Flexibase

12232269

Analogs

12232274
632469
632474

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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	-4.44	-13.42	3	9	0	114	407.858	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	-4.16	-42.38	4	9	1	115	408.866	7	↓ MOL2 SDF SMILES Flexibase

12232274

Analogs

632469
632474

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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	-4.61	-15.09	3	9	0	114	407.858	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	-4.32	-43.31	4	9	1	115	408.866	7	↓ MOL2 SDF SMILES Flexibase

12232276

Analogs

12232280
12232300
12232302
12232320
12232323

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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	-2.56	-15.4	2	9	0	103	401.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	-2.35	-42.92	3	9	1	105	402.475	8	↓ MOL2 SDF SMILES Flexibase

12232280

Analogs

12232300
12232302
12232320
12232323
4386260

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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	-2.42	-13.65	2	9	0	103	401.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	-2.18	-41.96	3	9	1	105	402.475	8	↓ MOL2 SDF SMILES Flexibase

12232284

Analogs

12232287
12232252
12232254

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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)	2.40	-1.99	-13.63	2	9	0	103	401.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	-1.71	-40.51	3	9	1	105	402.475	7	↓ MOL2 SDF SMILES Flexibase

12232287

Analogs

12232252
12232254
12232284

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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)	2.40	-2.16	-15.5	2	9	0	103	401.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	-1.9	-41.56	3	9	1	105	402.475	7	↓ MOL2 SDF SMILES Flexibase

12232291

Analogs

12232297
4371125
4371126
5461026

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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)	1.09	-5.39	-15.6	3	10	0	124	403.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	-5.16	-42.78	4	10	1	125	404.447	8	↓ MOL2 SDF SMILES Flexibase

12232297

Analogs

4371125
4371126
12232291

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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)	1.09	-5.53	-17.18	3	10	0	124	403.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	-5.33	-43.55	4	10	1	125	404.447	8	↓ MOL2 SDF SMILES Flexibase

12232300

Analogs

12232302
12232320
12232323
13810809
13810810

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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)	1.36	-5.33	-15.25	3	10	0	124	417.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	-5.09	-45.49	4	10	1	125	418.474	9	↓ MOL2 SDF SMILES Flexibase

12232302

Analogs

12232320
12232323
13810809
13810810
12232276

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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)	1.36	-5.47	-16.87	3	10	0	124	417.466	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	-5.26	-46.26	4	10	1	125	418.474	9	↓ MOL2 SDF SMILES Flexibase

12232308

Analogs

12232311
12232313
12232317
13810680
13810681

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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	-5.07	-13.86	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	-4.86	-43.64	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232311

Analogs

12232313
12232317
13810680
13810681
13810682

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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	-5.3	-15.42	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	-5.1	-44.5	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232313

Analogs

12232317
13810680
13810681
13810682
13810683

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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	-5.28	-16.5	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	-5.04	-43.15	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232317

Analogs

13810680
13810681
13810682
13810683
12232308

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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	-5.16	-14.06	3	10	0	124	417.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	-4.93	-44	4	10	1	125	418.474	8	↓ MOL2 SDF SMILES Flexibase

12232320

Analogs

12232323
13810809
13810810
4386260
4386261

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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	-3.24	-16.33	2	10	0	113	431.493	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	-3.03	-45.98	3	10	1	114	432.501	10	↓ MOL2 SDF SMILES Flexibase

12232323

Analogs

13810809
13810810
12232276
12232280
12232300

Draw Identity 99% 90% 80% 70%

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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	-3.1	-14.59	2	10	0	113	431.493	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	-2.86	-45.1	3	10	1	114	432.501	10	↓ MOL2 SDF SMILES Flexibase

12232336

Analogs

12232340
6444851
6444854

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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	-5.11	-16.6	3	9	0	114	442.303	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-4.87	-46.3	4	9	1	115	443.311	8	↓ MOL2 SDF SMILES Flexibase

12232340

Analogs

6444851
6444854

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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	-5.1	-16.55	3	9	0	114	442.303	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-4.87	-46.27	4	9	1	115	443.311	8	↓ MOL2 SDF SMILES Flexibase

12232343

Analogs

12232347
824782

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	-4.54	-14.85	3	9	0	114	442.303	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	-4.25	-43.73	4	9	1	115	443.311	7	↓ MOL2 SDF SMILES Flexibase

12232347

Analogs

12232343
824782

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	-4.71	-16.49	3	9	0	114	442.303	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	-4.42	-44.7	4	9	1	115	443.311	7	↓ MOL2 SDF SMILES Flexibase

12232350

Analogs

12232354
12232365
12232368

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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)	-1.68	-10.8	-17.21	6	12	0	169	417.426	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.68	-10.57	-51.65	7	12	1	171	418.434	8	↓ MOL2 SDF SMILES Flexibase

12232354

Analogs

12232365
12232368
12232350

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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)	-1.68	-10.81	-17.23	6	12	0	169	417.426	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.68	-10.57	-51.72	7	12	1	171	418.434	8	↓ MOL2 SDF SMILES Flexibase

12232358

Analogs

12232361
12232370
12232373

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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)	0.27	-6.6	-16.07	4	11	0	143	416.438	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	-6.36	-49.62	5	11	1	145	417.446	8	↓ MOL2 SDF SMILES Flexibase

12232361

Analogs

12232370
12232373
12232358

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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)	0.27	-6.6	-16.14	4	11	0	143	416.438	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	-6.36	-49.68	5	11	1	145	417.446	8	↓ MOL2 SDF SMILES Flexibase

12232365

Analogs

12232368
12232350
12232354

Draw Identity 99% 90% 80% 70%

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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)	-0.66	-8.84	-17.36	5	12	0	158	431.453	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	-8.63	-50.75	6	12	1	160	432.461	8	↓ MOL2 SDF SMILES Flexibase

12232368

Analogs

12232350
12232354
12232365

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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)	-0.66	-8.83	-17.15	5	12	0	158	431.453	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	-8.62	-50.7	6	12	1	160	432.461	8	↓ MOL2 SDF SMILES Flexibase

12232370

Analogs

12232373
12232358
12232361

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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)	1.29	-4.63	-16.08	3	11	0	132	430.465	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	-4.42	-48.73	4	11	1	134	431.473	8	↓ MOL2 SDF SMILES Flexibase

12232373

Analogs

12232358
12232361
12232370

Draw Identity 99% 90% 80% 70%

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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)	1.29	-4.63	-16.09	3	11	0	132	430.465	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	-4.42	-48.68	4	11	1	134	431.473	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 97329
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 = 97329 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97329&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": "97329"        

    });
</script>

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