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)	4.12	7.77	-43.32	2	2	1	26	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.6	-3.04	1	2	0	21	253.773	4	↓ MOL2 SDF SMILES Flexibase

61698674

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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)	4.12	7.78	-43.2	2	2	1	26	254.781	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	6.6	-3.86	1	2	0	21	253.773	4	↓ MOL2 SDF SMILES Flexibase

61698675

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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)	4.49	8.62	-41.87	2	2	1	26	268.808	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.53	-3.65	1	2	0	21	267.8	5	↓ MOL2 SDF SMILES Flexibase

61698676

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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)	4.49	8.62	-41.8	2	2	1	26	268.808	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	7.51	-2.85	1	2	0	21	267.8	5	↓ MOL2 SDF SMILES Flexibase

61698677

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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)	5.00	9.38	-42.76	2	2	1	26	282.835	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	8.28	-3.52	1	2	0	21	281.827	6	↓ MOL2 SDF SMILES Flexibase

61698678

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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)	5.00	9.37	-42.64	2	2	1	26	282.835	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	8.27	-2.77	1	2	0	21	281.827	6	↓ MOL2 SDF SMILES Flexibase

61698679

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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)	4.25	7.88	-43.24	2	2	1	26	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.71	-2.86	1	2	0	21	298.224	4	↓ MOL2 SDF SMILES Flexibase

61698680

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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)	4.25	7.89	-43.12	2	2	1	26	299.232	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	6.72	-3.68	1	2	0	21	298.224	4	↓ MOL2 SDF SMILES Flexibase

61698681

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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)	4.62	8.74	-41.79	2	2	1	26	313.259	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	7.64	-3.45	1	2	0	21	312.251	5	↓ MOL2 SDF SMILES Flexibase

61698682

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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)	4.62	8.72	-41.68	2	2	1	26	313.259	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	7.62	-2.7	1	2	0	21	312.251	5	↓ MOL2 SDF SMILES Flexibase

61698683

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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)	2.00	6.11	-48.85	3	2	1	37	285.205	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.82	-3.14	2	2	0	35	284.197	3	↓ MOL2 SDF SMILES Flexibase

61698684

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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)	2.00	6.11	-48.7	3	2	1	37	285.205	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.78	-4.1	2	2	0	35	284.197	3	↓ MOL2 SDF SMILES Flexibase

34560800

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38304217
38304218
38337496
38337497
1686407

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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)	1.30	9.61	-47.79	0	4	-1	59	287.335	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	7.61	-10.33	1	4	0	56	288.343	6	↓ MOL2 SDF SMILES Flexibase

34560802

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38304217
38304218
38337496
38337497
1686407

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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)	1.30	9.61	-47.73	0	4	-1	59	287.335	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	7.61	-10.46	1	4	0	56	288.343	6	↓ MOL2 SDF SMILES Flexibase

34560804

Analogs

38304217
38304218
38337496
38337497
1386436

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	9.69	-9.76	0	4	0	45	302.37	7	↓ MOL2 SDF SMILES Flexibase

34560806

Analogs

38304217
38304218
38337496
38337497
1386436

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	9.69	-9.87	0	4	0	45	302.37	7	↓ MOL2 SDF SMILES Flexibase

50664093

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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)	1.94	4.69	-11.61	2	6	0	77	330.384	7	↓ MOL2 SDF SMILES Flexibase

35625991

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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)	3.41	5.89	-4.14	1	2	0	29	220.312	4	↓ MOL2 SDF SMILES Flexibase

35625992

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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)	3.41	5.89	-4.27	1	2	0	29	220.312	4	↓ MOL2 SDF SMILES Flexibase

35626371

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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)	2.96	4.88	-4.66	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35626372

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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)	2.96	4.84	-4.66	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35626669

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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)	2.55	4.75	-7.21	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

35626670

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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)	2.55	4.72	-7.26	1	3	0	39	236.311	4	↓ MOL2 SDF SMILES Flexibase

35627122

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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)	2.91	4.98	-4.38	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35627123

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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)	2.91	4.97	-4.43	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35627438

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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)	3.82	6.4	-4.64	1	2	0	29	234.339	5	↓ MOL2 SDF SMILES Flexibase

35627439

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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)	3.82	6.4	-4.47	1	2	0	29	234.339	5	↓ MOL2 SDF SMILES Flexibase

35627837

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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)	2.93	4.87	-4.63	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35627838

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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)	2.93	4.84	-4.75	1	2	0	29	206.285	3	↓ MOL2 SDF SMILES Flexibase

35628363

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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)	3.46	5.81	-4.1	1	2	0	29	220.312	4	↓ MOL2 SDF SMILES Flexibase

35628364

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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)	3.46	5.77	-4.14	1	2	0	29	220.312	4	↓ MOL2 SDF SMILES Flexibase

35629118

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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)	3.67	9.03	-9.47	0	2	0	26	218.296	3	↓ MOL2 SDF SMILES Flexibase

35629134

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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)	3.74	6.07	-7.1	1	3	0	42	233.311	3	↓ MOL2 SDF SMILES Flexibase

35629470

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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)	1.64	6.22	-40.94	3	2	1	37	220.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.89	-2.9	2	2	0	35	219.328	3	↓ MOL2 SDF SMILES Flexibase

35629471

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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)	1.64	6.23	-41.29	3	2	1	37	220.336	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.91	-3.31	2	2	0	35	219.328	3	↓ MOL2 SDF SMILES Flexibase

35629654

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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)	3.89	8.04	-35.61	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.95	-3.09	1	2	0	21	233.355	4	↓ MOL2 SDF SMILES Flexibase

35629655

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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)	3.89	8.06	-35.96	2	2	1	26	234.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.84	-2.82	1	2	0	21	233.355	4	↓ MOL2 SDF SMILES Flexibase

35629798

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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)	4.26	8.89	-34.13	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

35629799

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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)	4.26	8.86	-33.89	2	2	1	26	248.39	5	↓ MOL2 SDF SMILES Flexibase

35629936

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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)	4.77	9.65	-34.81	2	2	1	26	262.417	6	↓ MOL2 SDF SMILES Flexibase

35629938

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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	9.63	-34.59	2	2	1	26	262.417	6	↓ MOL2 SDF SMILES Flexibase

35630400

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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)	3.34	5.74	-4.32	1	2	0	29	220.312	3	↓ MOL2 SDF SMILES Flexibase

35630401

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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)	3.34	5.75	-4.21	1	2	0	29	220.312	3	↓ MOL2 SDF SMILES Flexibase

48629506

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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	7.96	-11.27	1	4	0	69	253.305	4	↓ MOL2 SDF SMILES Flexibase

48629533

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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	8.17	-12.7	1	4	0	69	267.332	5	↓ MOL2 SDF SMILES Flexibase

52859216

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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)	3.80	6.77	-10.89	2	2	0	35	255.77	3	↓ MOL2 SDF SMILES Flexibase

52859800

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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)	3.75	7.62	-6.53	0	2	0	33	221.687	2	↓ MOL2 SDF SMILES Flexibase

52860278

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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)	2.39	4.84	-29.4	4	3	1	61	239.726	3	↓ MOL2 SDF SMILES Flexibase

71523183

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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)	0.25	2.15	-41.62	4	3	1	57	222.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.25	1.76	-4.87	3	3	0	55	221.3	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 236
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 = 236 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=236&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": "236"        

    });
</script>

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