ZINC 12

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)	3.18	7.93	-31.41	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	6.13	-1.53	2	2	0	29	232.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	7.39	-117.01	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

52883279

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	7.22	-31.67	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	5.53	-0.94	2	2	0	29	232.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	7.42	-117.52	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

52883312

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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)	3.56	8.42	-30.35	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.58	-1.4	2	2	0	29	246.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.33	-118.47	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

52883313

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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)	3.56	7.7	-33.64	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.72	-1.25	2	2	0	29	246.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	7.94	-113.45	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

52883392

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	5.76	-39.39	4	2	1	43	219.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.01	-127.94	5	2	2	44	220.36	4	↓ MOL2 SDF SMILES Flexibase

52883393

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	5.65	-35.43	4	2	1	43	219.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.02	-127.71	5	2	2	44	220.36	4	↓ MOL2 SDF SMILES Flexibase

52883686

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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	5.11	-32.57	4	3	1	52	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.11	-2.56	3	3	0	47	248.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.45	-38.57	4	3	1	49	249.378	5	↓ MOL2 SDF SMILES Flexibase

52883687

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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	5.26	-36.25	4	3	1	52	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.41	-36.25	4	3	1	49	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.13	-1.85	3	3	0	47	248.37	5	↓ MOL2 SDF SMILES Flexibase

52883688

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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	4.59	-36.03	4	3	1	52	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4	-44.27	4	3	1	49	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.64	-2.59	3	3	0	47	248.37	5	↓ MOL2 SDF SMILES Flexibase

52883689

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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)	2.40	4.73	-40.48	4	3	1	52	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.95	-40.62	4	3	1	49	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.66	-2.6	3	3	0	47	248.37	5	↓ MOL2 SDF SMILES Flexibase

52918248

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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)	2.98	7.78	-35.83	3	2	1	30	219.352	4	↓ MOL2 SDF SMILES Flexibase

52918293

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	8.17	-34.25	3	2	1	30	233.379	5	↓ MOL2 SDF SMILES Flexibase

52918582

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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)	1.71	4.08	-38.37	5	4	1	74	262.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	2.2	-8.38	4	4	0	72	261.369	6	↓ MOL2 SDF SMILES Flexibase

52918607

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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)	2.35	4.92	-34.13	4	3	1	51	249.378	6	↓ MOL2 SDF SMILES Flexibase

37083945

Analogs

37485782
42246561
42246563
44348480
44348484

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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)	1.74	5.08	-87.44	5	3	2	52	250.386	5	↓ MOL2 SDF SMILES Flexibase

37083946

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37485782
42246561
42246563
44348480
44348484

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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)	1.74	5.08	-89.39	5	3	2	52	250.386	5	↓ MOL2 SDF SMILES Flexibase

37084039

Analogs

39326112
49771198
49771199
49777637
49777727

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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)	2.34	5.63	-49.21	3	2	1	31	233.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.59	-28.46	3	2	1	30	233.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.96	-121.19	4	2	2	32	234.387	5	↓ MOL2 SDF SMILES Flexibase

37084040

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39326112
49771198
49771199
49777637
49777727

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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)	2.34	5.72	-45.68	3	2	1	31	233.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.34	-27.54	3	2	1	30	233.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.92	-124.64	4	2	2	32	234.387	5	↓ MOL2 SDF SMILES Flexibase

37084285

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43902447
43902451
23067808
22564720
35765963

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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	6.47	-32.67	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	6.78	-121.29	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase

37084286

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43902447
43902451
23067808
22564720
35765963

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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	6.38	-29.33	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	6.79	-121.16	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase

37084301

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23067454
19821170

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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)	1.19	6.3	-29.18	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	6.56	-111.77	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084302

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23067454
19821170

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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)	1.19	7.51	-30.91	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.35	-118.58	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084303

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23067454
19821170

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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)	1.19	7.15	-33.85	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.44	-123.97	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084304

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23067454
19821170

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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)	1.19	7.03	-30.93	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.32	-112.93	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084306

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19261755
23067808
35765990

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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)	0.90	5.7	-31.74	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	6.09	-125.54	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

37084307

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19261755
23067808
35765990

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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)	0.90	5.75	-35.18	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	6.08	-125.56	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

37084308

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23067454
35765820
35765822
35765993
35765995

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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)	1.31	8.11	-31.78	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	7.78	-119.14	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084309

Analogs

23067454
35765820
35765822
35765993
35765995

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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)	1.31	7.46	-33.23	3	2	1	30	233.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	7.76	-119.44	4	2	2	32	234.387	4	↓ MOL2 SDF SMILES Flexibase

37084316

Analogs

23067454
35766008
35766010

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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)	0.86	6.99	-31.55	3	2	1	30	219.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	7.39	-126.16	4	2	2	32	220.36	4	↓ MOL2 SDF SMILES Flexibase

37084317

Analogs

23067454
35766008
35766010

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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)	0.86	7.05	-35.18	3	2	1	30	219.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	7.38	-126.11	4	2	2	32	220.36	4	↓ MOL2 SDF SMILES Flexibase

37084330

Analogs

23067454
19821170

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	7.11	-30.05	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.44	-112.1	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084331

Analogs

23067454
19821170

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	7.98	-33.77	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	8.24	-120.76	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084332

Analogs

23067454
19821170

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	8.31	-30.29	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.68	-120.68	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084333

Analogs

23067454
19821170

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	6.99	-27.6	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.24	-111.31	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084340

Analogs

23067454
19821170

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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)	2.37	9.36	-31.59	3	2	1	30	261.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	9.03	-119.88	4	2	2	32	262.441	5	↓ MOL2 SDF SMILES Flexibase

37084341

Analogs

23067454
19821170

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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)	2.37	8.71	-33.26	3	2	1	30	261.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	9.01	-120.09	4	2	2	32	262.441	5	↓ MOL2 SDF SMILES Flexibase

37084342

Analogs

23067454
35765820
35765822
35765993
35765995

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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)	1.77	8.22	-33	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	8.54	-119.51	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084343

Analogs

23067454
35765820
35765822
35765993
35765995

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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)	1.77	8.87	-31.59	3	2	1	30	247.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	8.53	-119.7	4	2	2	32	248.414	5	↓ MOL2 SDF SMILES Flexibase

37084348

Analogs

23067454
35765830
35765832

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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	8.66	-31.69	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.32	-119.67	4	2	2	32	248.414	4	↓ MOL2 SDF SMILES Flexibase

37084349

Analogs

23067454
35765830
35765832

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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	8	-33.26	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.31	-120	4	2	2	32	248.414	4	↓ MOL2 SDF SMILES Flexibase

37084358

Analogs

19260222
23071124
22563529

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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)	0.50	5.97	-39.31	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	6.28	-128.96	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

37084359

Analogs

19260222
23071124
22563529

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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)	0.50	6.63	-38.56	3	4	1	49	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	6.29	-129.14	4	4	2	51	280.412	6	↓ MOL2 SDF SMILES Flexibase

37084362

Analogs

23067808
35765851
35765853

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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	7.12	-32.77	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	7.44	-121.92	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

37084363

Analogs

23067808
35765851
35765853

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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	7.06	-29.29	3	3	1	40	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	7.46	-121.97	4	3	2	41	264.413	5	↓ MOL2 SDF SMILES Flexibase

37092651

Analogs

23067454
35765854
35765856

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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)	2.16	9.66	-31.57	3	2	1	30	261.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	9.32	-119.82	4	2	2	32	262.441	6	↓ MOL2 SDF SMILES Flexibase

37092652

Analogs

35765854
35765856

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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)	2.16	9	-33.15	3	2	1	30	261.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	9.31	-119.94	4	2	2	32	262.441	6	↓ MOL2 SDF SMILES Flexibase

37092655

Analogs

35765858
35765861

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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)	1.65	7.94	-123.55	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.85	-46.96	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.66	-36.01	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase

37092656

Analogs

35765858
35765861

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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)	1.65	7.93	-123.2	4	3	2	41	278.44	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.07	-42.58	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.35	-34.26	3	3	1	40	277.432	6	↓ MOL2 SDF SMILES Flexibase

37092657

Analogs

20260513
35765862
35765864

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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)	1.79	7.79	-35.75	3	3	1	40	277.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	8.12	-123.19	4	3	2	41	278.44	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23689
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 = 23689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23689&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": "23689"        

    });
</script>

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