ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35628559

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)	4.38	6.25	-9.03	2	3	0	45	278.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	6.67	-32.41	3	3	1	46	279.363	3	↓ MOL2 SDF SMILES Flexibase

35628560

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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)	4.38	6.26	-8.58	2	3	0	45	278.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	6.68	-32.63	3	3	1	46	279.363	3	↓ MOL2 SDF SMILES Flexibase

36131530

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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)	3.53	8.91	-5.67	2	3	0	42	277.371	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.39	-31.88	3	3	1	43	278.379	3	↓ MOL2 SDF SMILES Flexibase

36131592

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7.42	-7.55	2	3	0	42	281.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.91	-28.56	3	3	1	43	282.342	3	↓ MOL2 SDF SMILES Flexibase

36131652

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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)	3.30	7.76	-5.8	2	3	0	42	281.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.24	-30.01	3	3	1	43	282.342	3	↓ MOL2 SDF SMILES Flexibase

37101249

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)	4.29	9.8	-30.63	2	2	1	26	295.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	9.46	-7.82	1	2	0	25	294.423	4	↓ MOL2 SDF SMILES Flexibase

37101254

Analogs

32902975
31091793
35234468

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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	8.88	-29.78	2	2	1	26	285.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.53	-7.68	1	2	0	25	284.309	3	↓ MOL2 SDF SMILES Flexibase

37101262

Analogs

43479419
31092064
411417
31091664
31091725

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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)	5.11	9.65	-30.25	2	2	1	26	318.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	9.31	-8.36	1	2	0	25	317.219	3	↓ MOL2 SDF SMILES Flexibase

37101264

Analogs

45211060
45357839
31092046
19906866
9082847

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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)	4.68	10.16	-28.92	2	2	1	26	277.391	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	9.81	-6.48	1	2	0	25	276.383	3	↓ MOL2 SDF SMILES Flexibase

37101265

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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)	4.76	9.43	-29.29	2	2	1	26	346.223	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	9.08	-7.15	1	2	0	25	345.215	3	↓ MOL2 SDF SMILES Flexibase

37101266

Analogs

43479419

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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	5.93	-31.6	3	3	1	46	265.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.58	-8.63	2	3	0	45	264.328	3	↓ MOL2 SDF SMILES Flexibase

37101267

Analogs

411417
31091664
32604923

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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)	4.48	9.2	-28.57	2	2	1	26	283.782	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	8.85	-7.23	1	2	0	25	282.774	3	↓ MOL2 SDF SMILES Flexibase

37101268

Analogs

31091673

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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)	4.66	9.41	-30.49	2	2	1	26	328.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	9.06	-7.12	1	2	0	25	327.225	3	↓ MOL2 SDF SMILES Flexibase

37101269

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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)	4.53	9.3	-30.43	2	2	1	26	283.782	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	8.95	-7.21	1	2	0	25	282.774	3	↓ MOL2 SDF SMILES Flexibase

37101270

Analogs

31091685
35206374
9082847

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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)	4.02	8.85	-31.21	2	2	1	26	267.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	8.5	-7.77	1	2	0	25	266.319	3	↓ MOL2 SDF SMILES Flexibase

37101271

Analogs

31091673

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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)	4.64	9.4	-29.98	2	2	1	26	328.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	9.05	-7.23	1	2	0	25	327.225	3	↓ MOL2 SDF SMILES Flexibase

37101272

Analogs

43479419
45192944
31091762
6004460

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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)	3.91	8.08	-30.69	2	3	1	35	279.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.73	-8.21	1	3	0	34	278.355	4	↓ MOL2 SDF SMILES Flexibase

37101273

Analogs

31091793
32902975

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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	8.88	-30.83	2	2	1	26	285.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.53	-8.24	1	2	0	25	284.309	3	↓ MOL2 SDF SMILES Flexibase

37101274

Analogs

43479419
411417
31091725
32604923

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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)	5.14	9.75	-31.95	2	2	1	26	318.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	9.4	-8.1	1	2	0	25	317.219	3	↓ MOL2 SDF SMILES Flexibase

37101275

Analogs

41057877
41156800
6004460
31091985

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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)	3.89	8.08	-30.08	2	3	1	35	279.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	7.73	-8.23	1	3	0	34	278.355	4	↓ MOL2 SDF SMILES Flexibase

37101276

Analogs

41057323
35234468
20473688
31091685
35206374

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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)	3.99	8.85	-30.68	2	2	1	26	267.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	8.5	-7.95	1	2	0	25	266.319	3	↓ MOL2 SDF SMILES Flexibase

37101277

Analogs

41057054
41057291
41057863
31091699
32902974

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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)	3.86	8.12	-28.92	2	3	1	35	279.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	7.77	-7.87	1	3	0	34	278.355	4	↓ MOL2 SDF SMILES Flexibase

37101278

Analogs

45189438
45211060
45357839
31092046
9082847

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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)	4.26	9.49	-28.88	2	2	1	26	263.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	9.14	-6.48	1	2	0	25	262.356	3	↓ MOL2 SDF SMILES Flexibase

37101279

Analogs

41057042
41057857
45211060
9082847

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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)	4.30	9.46	-28.79	2	2	1	26	263.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	9.11	-6.7	1	2	0	25	262.356	3	↓ MOL2 SDF SMILES Flexibase

37101280

Analogs

41057876
45211060
9082847

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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)	4.28	9.45	-28.76	2	2	1	26	263.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	9.1	-6.61	1	2	0	25	262.356	3	↓ MOL2 SDF SMILES Flexibase

37101281

Analogs

41057857
41057880
41156788
9082847

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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)	4.77	10.22	-28.7	2	2	1	26	277.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	9.87	-6.5	1	2	0	25	276.383	4	↓ MOL2 SDF SMILES Flexibase

37101282

Analogs

31091793
32902975

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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	8.82	-29.15	2	2	1	26	285.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	8.47	-8.43	1	2	0	25	284.309	3	↓ MOL2 SDF SMILES Flexibase

37101283

Analogs

31091685
35234468
20473688
35206374

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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	8.9	-33.89	2	2	1	26	285.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.55	-9.77	1	2	0	25	284.309	3	↓ MOL2 SDF SMILES Flexibase

37101310

Analogs

411417
31091787
31091664
32604923

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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)	5.14	9.71	-29.8	2	2	1	26	318.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	9.36	-7.21	1	2	0	25	317.219	3	↓ MOL2 SDF SMILES Flexibase

37101315

Analogs

43479419
6004460
31091762

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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)	2.89	3.85	-34.65	4	4	1	67	281.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	3.5	-11.14	3	4	0	65	280.327	3	↓ MOL2 SDF SMILES Flexibase

37101321

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	9.16	-34.33	2	3	1	50	274.347	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	8.82	-10.99	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

37101322

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	5.97	-29.22	3	3	1	46	265.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	5.62	-8.24	2	3	0	45	264.328	3	↓ MOL2 SDF SMILES Flexibase

37101323

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)	5.22	9.78	-7.45	1	2	0	25	341.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	10.13	-31.25	2	2	1	26	342.26	3	↓ MOL2 SDF SMILES Flexibase

37101324

Analogs

13863980

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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)	5.22	9.78	-7.5	1	2	0	25	341.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	10.12	-31.2	2	2	1	26	342.26	3	↓ MOL2 SDF SMILES Flexibase

37101325

Analogs

13863981

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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)	5.09	9.68	-7.54	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	10.03	-31.17	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101326

Analogs

13863981

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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)	5.09	9.67	-7.52	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	10.02	-31.16	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101329

Analogs

37749645
41057857
9082847

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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)	3.61	9.17	-35.08	2	3	1	50	274.347	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8.83	-10.74	1	3	0	49	273.339	3	↓ MOL2 SDF SMILES Flexibase

37101330

Analogs

13863981

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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)	5.07	9.67	-7.61	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	10.02	-31.44	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101331

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)	5.07	9.66	-7.63	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	10.01	-31.45	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101332

Analogs

31091762

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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)	3.29	3.1	-31.88	4	4	1	67	281.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	2.75	-9.97	3	4	0	65	280.327	3	↓ MOL2 SDF SMILES Flexibase

37101333

Analogs

5937040
5937042

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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)	5.04	9.62	-7.58	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.97	-31.2	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101334

Analogs

5937040
5937042

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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)	5.04	9.61	-7.55	1	2	0	25	296.801	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	9.96	-31.21	2	2	1	26	297.809	3	↓ MOL2 SDF SMILES Flexibase

37101338

Analogs

411417
31091787
31091664
32604923

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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)	5.11	9.6	-28.28	2	2	1	26	318.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	9.25	-7.17	1	2	0	25	317.219	3	↓ MOL2 SDF SMILES Flexibase

37101340

Analogs

41057857
45211060
9082847

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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	8.78	-28.75	2	2	1	26	249.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.43	-6.7	1	2	0	25	248.329	3	↓ MOL2 SDF SMILES Flexibase

37101343

Analogs

6004460
31091985

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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	5.93	-31.44	3	3	1	46	265.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.58	-8.65	2	3	0	45	264.328	3	↓ MOL2 SDF SMILES Flexibase

37101344

Analogs

31091661

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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)	4.62	9.28	-28.51	2	2	1	26	328.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	8.93	-7.18	1	2	0	25	327.225	3	↓ MOL2 SDF SMILES Flexibase

37101347

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)	4.76	9.44	-30.4	2	2	1	26	346.223	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	9.09	-7.73	1	2	0	25	345.215	3	↓ MOL2 SDF SMILES Flexibase

37101367

Analogs

43479419
411417
31091725
32604923

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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	9.29	-30	2	2	1	26	283.782	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	8.94	-7.27	1	2	0	25	282.774	3	↓ MOL2 SDF SMILES Flexibase

37101368

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)	4.76	9.44	-32.71	2	2	1	26	346.223	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	9.09	-8.76	1	2	0	25	345.215	3	↓ MOL2 SDF SMILES Flexibase

37101369

Analogs

13863980

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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)	3.93	6.31	-8.88	2	3	0	45	278.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	6.65	-32.23	3	3	1	46	279.363	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19398
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 = 19398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19398&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": "19398"        

    });
</script>

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