ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41541121

Analogs

41541124
41541184
41541187
41541265
41541268

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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)	1.89	6.66	-60.08	0	6	-1	79	350.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	5.92	-14.83	1	6	0	76	351.358	3	↓ MOL2 SDF SMILES Flexibase

41541124

Analogs

41541184
41541187
41541265
41541268
41541271

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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)	1.89	6.66	-60.31	0	6	-1	79	350.35	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	5.91	-15.01	1	6	0	76	351.358	3	↓ MOL2 SDF SMILES Flexibase

41541128

Analogs

41541131
33780753
33780754

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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)	2.00	6.86	-58.54	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.11	-14.06	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541131

Analogs

6620895
6620941

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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)	2.00	6.81	-58.77	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.06	-14.09	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541134

Analogs

41541137

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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	6.73	-56.3	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.99	-14.66	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541137

Analogs

41541134

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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	6.72	-56.54	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.98	-14.76	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541140

Analogs

41541143
6380946
6380990

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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)	2.05	6.73	-57.6	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.99	-15.89	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541143

Analogs

6380946
6380990

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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)	2.05	6.73	-57.82	0	6	-1	79	368.34	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.98	-16	1	6	0	76	369.348	3	↓ MOL2 SDF SMILES Flexibase

41541146

Analogs

41541150
40052972
40052973
40096581
40096583

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.17	-56.37	0	6	-1	79	384.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	6.42	-14.25	1	6	0	76	385.803	3	↓ MOL2 SDF SMILES Flexibase

41541150

Analogs

40052972
40052973
40054796
40054797
40096581

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.16	-56.63	0	6	-1	79	384.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	6.41	-14.33	1	6	0	76	385.803	3	↓ MOL2 SDF SMILES Flexibase

41541153

Analogs

41541157
40053014
40053015
40096277
40096278

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.18	-57.36	0	6	-1	79	384.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.44	-15.26	1	6	0	76	385.803	3	↓ MOL2 SDF SMILES Flexibase

41541157

Analogs

40054770
40054771
40096277
40096278
40096482

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.17	-57.62	0	6	-1	79	384.795	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.43	-15.36	1	6	0	76	385.803	3	↓ MOL2 SDF SMILES Flexibase

41541160

Analogs

41541163
33780777
33780778

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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)	3.17	7.63	-54.34	0	6	-1	79	419.24	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	6.89	-14.86	1	6	0	76	420.248	3	↓ MOL2 SDF SMILES Flexibase

41541163

Analogs

33780777
33780778

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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)	3.17	7.63	-54.57	0	6	-1	79	419.24	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	6.88	-14.94	1	6	0	76	420.248	3	↓ MOL2 SDF SMILES Flexibase

41541166

Analogs

41541169
33780769
33780770

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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)	1.82	7.38	-54.86	0	9	-1	125	395.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.63	-17.5	1	9	0	122	396.355	4	↓ MOL2 SDF SMILES Flexibase

41541169

Analogs

34934560
34934562

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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)	1.82	7.36	-55.17	0	9	-1	125	395.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.62	-17.51	1	9	0	122	396.355	4	↓ MOL2 SDF SMILES Flexibase

41541172

Analogs

41541175
34934564
34934566

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	7.27	-56.25	0	6	-1	79	429.246	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.52	-14.16	1	6	0	76	430.254	3	↓ MOL2 SDF SMILES Flexibase

41541175

Analogs

34934564
34934566

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	7.28	-56.49	0	6	-1	79	429.246	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.53	-14.16	1	6	0	76	430.254	3	↓ MOL2 SDF SMILES Flexibase

41541178

Analogs

41541181
40052916
40052917
40096288
40096290

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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)	1.85	7.38	-56.87	0	9	-1	125	395.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.64	-19.5	1	9	0	122	396.355	4	↓ MOL2 SDF SMILES Flexibase

41541181

Analogs

40052916
40052917
40096288
40096290
40096494

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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)	1.85	7.38	-57.16	0	9	-1	125	395.347	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.63	-19.63	1	9	0	122	396.355	4	↓ MOL2 SDF SMILES Flexibase

41541184

Analogs

41541187
40053056
40053057
40096485
40096487

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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)	2.33	7.35	-60.54	0	6	-1	79	364.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	6.6	-15.05	1	6	0	76	365.385	3	↓ MOL2 SDF SMILES Flexibase

41541187

Analogs

40096485
40096487
40096532
40096534
40096698

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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)	2.33	7.3	-60.54	0	6	-1	79	364.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	6.56	-14.93	1	6	0	76	365.385	3	↓ MOL2 SDF SMILES Flexibase

41541190

Analogs

41541193
41541196
41541199
40096517
40096519

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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)	3.40	8.6	-60.33	0	6	-1	79	392.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.85	-14.81	1	6	0	76	393.439	4	↓ MOL2 SDF SMILES Flexibase

41541193

Analogs

41541196
41541199
40096517
40096519
40096626

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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)	3.40	8.55	-60.37	0	6	-1	79	392.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.82	-14.67	1	6	0	76	393.439	4	↓ MOL2 SDF SMILES Flexibase

41541196

Analogs

41541199
40096517
40096519
40096626
40096628

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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)	3.59	8.99	-60.51	0	6	-1	79	406.458	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.24	-14.78	1	6	0	76	407.466	4	↓ MOL2 SDF SMILES Flexibase

41541199

Analogs

40096517
40096519
40096626
40096628
40096751

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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)	3.59	8.96	-60.43	0	6	-1	79	406.458	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	8.21	-14.62	1	6	0	76	407.466	4	↓ MOL2 SDF SMILES Flexibase

41541202

Analogs

41541206
40096578
40096580
40096812
40096814

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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)	2.06	7.31	-61.29	0	8	-1	105	408.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.57	-19.61	1	8	0	102	409.394	5	↓ MOL2 SDF SMILES Flexibase

41541206

Analogs

40096578
40096580
40096812
40096814
40102885

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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)	2.06	7.31	-61.54	0	8	-1	105	408.386	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.56	-19.68	1	8	0	102	409.394	5	↓ MOL2 SDF SMILES Flexibase

41541228

Analogs

41541231
41541304
41541307
40053006
40053007

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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)	1.90	6.19	-60.59	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.44	-13.89	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541231

Analogs

41541304
41541307
40053006
40053007
40053008

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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)	1.90	6.15	-61.27	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.41	-14.29	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541234

Analogs

41541237
41541240
41541243
40096542
40096543

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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)	1.92	5.96	-59.56	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.22	-15.39	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541237

Analogs

41541240
41541243
40096542
40096543
40096595

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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)	1.92	5.95	-59.78	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	5.21	-15.46	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541240

Analogs

41541243
40096542
40096543
40096595
40096597

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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	6.9	-59.61	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.15	-15.33	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41541243

Analogs

40096542
40096543
40096595
40096597
40096755

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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	6.86	-59.62	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	6.11	-15.22	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41541246

Analogs

41541249

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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)	2.66	7.56	-59.42	0	7	-1	88	408.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	6.81	-15.6	1	7	0	85	409.438	5	↓ MOL2 SDF SMILES Flexibase

41541249

Analogs

41541246

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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)	2.66	7.55	-60	0	7	-1	88	408.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	6.8	-15.15	1	7	0	85	409.438	5	↓ MOL2 SDF SMILES Flexibase

41541252

Analogs

41541255
40096590
40096591
40096823
40096825

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.47	-59.29	0	7	-1	88	406.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.73	-15.15	1	7	0	85	407.422	6	↓ MOL2 SDF SMILES Flexibase

41541255

Analogs

40096590
40096591
40096823
40096825
40124526

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.46	-59.63	0	7	-1	88	406.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.72	-15.32	1	7	0	85	407.422	6	↓ MOL2 SDF SMILES Flexibase

41541259

Analogs

41541262
40052976
40052977
40096587
40096589

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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)	2.80	7.7	-59.3	0	7	-1	88	408.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	6.95	-15.07	1	7	0	85	409.438	6	↓ MOL2 SDF SMILES Flexibase

41541262

Analogs

40052976
40052977
40096587
40096589
40096821

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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)	2.80	7.65	-59.35	0	7	-1	88	408.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	6.91	-14.98	1	7	0	85	409.438	6	↓ MOL2 SDF SMILES Flexibase

41541265

Analogs

41541268
41541271
41541274
40053044
40053045

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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)	1.94	5.97	-61	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.22	-16.65	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541268

Analogs

41541271
41541274
40053044
40053045
40096505

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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)	1.94	5.95	-61.23	0	7	-1	88	380.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.21	-16.83	1	7	0	85	381.384	4	↓ MOL2 SDF SMILES Flexibase

41541271

Analogs

41541274
40053044
40053045
40096505
40096507

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)	2.32	6.9	-61.07	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	6.15	-16.71	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41541274

Analogs

40053044
40053045
40096505
40096507
40096511

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)	2.32	6.86	-61.07	0	7	-1	88	394.403	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	6.11	-16.64	1	7	0	85	395.411	5	↓ MOL2 SDF SMILES Flexibase

41541277

Analogs

41541280

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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	7.56	-61.34	0	7	-1	88	408.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.81	-16.15	1	7	0	85	409.438	5	↓ MOL2 SDF SMILES Flexibase

41541280

Analogs

41541277

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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	7.49	-61.63	0	7	-1	88	408.43	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.8	-15.97	1	7	0	85	409.438	5	↓ MOL2 SDF SMILES Flexibase

41541283

Analogs

41541286
33780582
33780583

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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	7.7	-60.75	0	7	-1	88	408.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.95	-16.49	1	7	0	85	409.438	6	↓ MOL2 SDF SMILES Flexibase

41541286

Analogs

33780582
33780583

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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	7.66	-60.69	0	7	-1	88	408.43	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.91	-16.33	1	7	0	85	409.438	6	↓ MOL2 SDF SMILES Flexibase

41541290

Analogs

41541293
40052954
40052955
40054606
40054607

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)	2.59	7.48	-60.9	0	7	-1	88	406.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.73	-16.67	1	7	0	85	407.422	6	↓ MOL2 SDF SMILES Flexibase

41541293

Analogs

40052954
40052955
40096344
40096345
40096550

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)	2.59	7.47	-61.01	0	7	-1	88	406.414	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.73	-16.63	1	7	0	85	407.422	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546461
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 = 546461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546461&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": "546461"        

    });
</script>

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