ZINC 12

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ZINC Item

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52812889

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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)	0.69	2.04	-41.13	3	5	1	78	256.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	1.58	-13.18	2	5	0	76	255.343	2	↓ MOL2 SDF SMILES Flexibase

52812890

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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)	0.69	1.95	-40.91	3	5	1	78	256.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	1.55	-14.75	2	5	0	76	255.343	2	↓ MOL2 SDF SMILES Flexibase

52813396

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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)	0.89	1.31	-39.86	4	5	1	86	256.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	1.19	-12.23	3	5	0	85	255.343	2	↓ MOL2 SDF SMILES Flexibase

52813397

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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)	0.89	1.3	-39.65	4	5	1	86	256.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	1.17	-11.77	3	5	0	85	255.343	2	↓ MOL2 SDF SMILES Flexibase

52928024

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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)	0.20	2.47	-14.05	1	6	0	85	270.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	2.84	-49.28	2	6	1	87	271.318	4	↓ MOL2 SDF SMILES Flexibase

52928026

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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)	0.20	2.5	-14.31	1	6	0	85	270.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	2.84	-50.98	2	6	1	87	271.318	4	↓ MOL2 SDF SMILES Flexibase

19434534

Analogs

43396377
43396378

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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)	0.17	0.78	-24.71	3	5	0	85	271.367	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	1.13	-60.53	4	5	1	86	272.375	3	↓ MOL2 SDF SMILES Flexibase

19434536

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43396377
43396378

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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)	0.17	0.84	-22.43	3	5	0	85	271.367	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	1.14	-61.2	4	5	1	86	272.375	3	↓ MOL2 SDF SMILES Flexibase

36869304

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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)	-0.20	1.07	-59.33	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.68	-13.53	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.98	-41.41	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase

36869305

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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)	-0.20	1.09	-59.34	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.69	-12.92	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.99	-43.08	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase

36869306

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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)	-0.15	1.05	-55.88	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	0.65	-13.41	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	1.35	-118.48	4	5	2	79	257.359	3	↓ MOL2 SDF SMILES Flexibase

36869307

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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)	-0.15	1.07	-56.66	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	0.67	-12.86	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.15	1.37	-121.62	4	5	2	79	257.359	3	↓ MOL2 SDF SMILES Flexibase

36869310

Analogs

43395761
43395762

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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)	-0.20	0.95	-65.41	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.86	-14.06	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	1.58	-124.19	4	5	2	79	257.359	3	↓ MOL2 SDF SMILES Flexibase

36869311

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43395761
43395762

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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)	-0.20	0.94	-59.07	3	5	1	78	256.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	0.86	-12.3	2	5	0	76	255.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	1.48	-121.65	4	5	2	79	257.359	3	↓ MOL2 SDF SMILES Flexibase

36869522

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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)	0.31	1.24	-40.14	3	5	1	78	242.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	0.93	-13.8	2	5	0	76	241.316	2	↓ MOL2 SDF SMILES Flexibase

36869523

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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)	0.31	1.24	-41.5	3	5	1	78	242.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	0.95	-13.27	2	5	0	76	241.316	2	↓ MOL2 SDF SMILES Flexibase

36869552

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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)	0.49	-0.31	-14.35	2	6	0	86	271.342	3	↓ MOL2 SDF SMILES Flexibase

36869553

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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)	0.49	-0.28	-13.88	2	6	0	86	271.342	3	↓ MOL2 SDF SMILES Flexibase

36869554

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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)	0.87	0.63	-14.24	2	6	0	86	285.369	4	↓ MOL2 SDF SMILES Flexibase

36869555

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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)	0.87	0.66	-13.71	2	6	0	86	285.369	4	↓ MOL2 SDF SMILES Flexibase

36869556

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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)	1.23	1.55	-13.84	2	6	0	86	299.396	4	↓ MOL2 SDF SMILES Flexibase

36869557

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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)	1.23	1.57	-13.4	2	6	0	86	299.396	4	↓ MOL2 SDF SMILES Flexibase

36869558

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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)	1.37	1.43	-14.02	2	6	0	86	299.396	5	↓ MOL2 SDF SMILES Flexibase

36869559

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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)	1.37	1.46	-13.47	2	6	0	86	299.396	5	↓ MOL2 SDF SMILES Flexibase

36869560

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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)	1.62	2.12	-13.82	2	6	0	86	313.423	5	↓ MOL2 SDF SMILES Flexibase

36869561

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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)	1.62	2.15	-13.31	2	6	0	86	313.423	5	↓ MOL2 SDF SMILES Flexibase

36869564

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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	3.1	-13.18	2	6	0	86	313.423	4	↓ MOL2 SDF SMILES Flexibase

36869565

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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	3.12	-12.91	2	6	0	86	313.423	4	↓ MOL2 SDF SMILES Flexibase

36870073

Analogs

43399623
43399625
43399742
43399744

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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	0.76	-15.12	3	7	0	109	284.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	1.2	-50.57	4	7	1	110	285.349	3	↓ MOL2 SDF SMILES Flexibase

36870074

Analogs

43399623
43399625
43399742
43399744

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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	0.87	-14.87	3	7	0	109	284.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	1.36	-51.23	4	7	1	110	285.349	3	↓ MOL2 SDF SMILES Flexibase

36870075

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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)	-1.02	-0.11	-16.75	3	7	0	109	284.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.02	0.22	-49.63	4	7	1	110	285.349	3	↓ MOL2 SDF SMILES Flexibase

36870076

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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)	-1.02	-0.09	-16.43	3	7	0	109	284.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.02	0.23	-51.53	4	7	1	110	285.349	3	↓ MOL2 SDF SMILES Flexibase

36870094

Analogs

43401095
43401149

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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)	-1.00	0.64	-45.95	4	6	1	102	269.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	1.79	-13.77	3	6	0	100	268.342	3	↓ MOL2 SDF SMILES Flexibase

36870095

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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)	-0.95	0.88	-44.61	4	6	1	102	269.35	3	↓ MOL2 SDF SMILES Flexibase

36870096

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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)	-1.00	1.26	-110.72	5	6	2	103	270.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.00	1.29	-48.17	4	6	1	101	269.35	3	↓ MOL2 SDF SMILES Flexibase

36870116

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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)	0.37	3.43	-15.26	0	5	0	74	251.311	2	↓ MOL2 SDF SMILES Flexibase

36870117

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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)	0.37	3.45	-14.94	0	5	0	74	251.311	2	↓ MOL2 SDF SMILES Flexibase

36870232

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	2.24	-22.49	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	2.57	-59.47	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870233

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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)	0.46	2.27	-21.78	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	2.58	-61.35	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870236

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	2.26	-21.51	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.58	-56.72	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870237

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	2.28	-20.88	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.59	-58.94	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870240

Analogs

43395761
43395762
43396377
43396378
43396630

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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)	0.41	2	-17.92	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	2.47	-55.91	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870241

Analogs

43396377
43396378
43396630
43396631
43396725

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.41	1.56	-18.05	2	5	0	76	285.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	2.03	-56.83	3	5	1	78	286.402	3	↓ MOL2 SDF SMILES Flexibase

36870375

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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)	1.32	3.99	-61.98	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	4.26	-47.63	1	6	0	92	304.755	3	↓ MOL2 SDF SMILES Flexibase

36870376

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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)	1.32	4	-59.65	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	4.26	-44.65	1	6	0	92	304.755	3	↓ MOL2 SDF SMILES Flexibase

36870377

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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	4.02	-50.43	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase

36870378

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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	4.04	-49.75	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase

36870385

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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)	0.84	4.01	-49.03	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	4.5	-47.94	1	6	0	92	304.755	3	↓ MOL2 SDF SMILES Flexibase

36870386

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)	0.84	4.06	-48.2	0	6	-1	90	303.747	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	4.52	-47.57	1	6	0	92	304.755	3	↓ MOL2 SDF SMILES Flexibase

36870582

Analogs

44882577
44882581

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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)	1.59	4.22	-14.35	0	7	0	96	305.743	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22562
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 = 22562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22562&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": "22562"        

    });
</script>

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