ZINC 12

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ZINC Item

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52926258

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)	2.25	7.6	-39.99	2	5	1	62	264.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.14	-7.4	1	5	0	61	263.341	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	8.74	-128.7	3	5	2	67	265.357	5	↓ MOL2 SDF SMILES Flexibase

52926259

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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)	2.25	7.56	-40.07	2	5	1	62	264.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.14	-7.49	1	5	0	61	263.341	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	8.75	-128.89	3	5	2	67	265.357	5	↓ MOL2 SDF SMILES Flexibase

23358177

Analogs

23361397

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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)	2.22	4.59	-47.48	3	5	1	58	334.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	3.43	-9.95	2	5	0	54	333.476	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	6.85	-122.68	4	5	2	59	335.492	6	↓ MOL2 SDF SMILES Flexibase

23358491

Analogs

32573369
32576251
20451194

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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)	2.02	5.99	-36.6	3	4	1	46	326.411	6	↓ MOL2 SDF SMILES Flexibase

23359759

Analogs

20997458
20998186

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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)	1.40	3.99	-51.06	3	5	1	58	320.457	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.81	-9.46	2	5	0	54	319.449	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	6.06	-120.37	4	5	2	59	321.465	8	↓ MOL2 SDF SMILES Flexibase

23361397

Analogs

23374222
23358177

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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)	2.60	5.46	-46.94	3	5	1	58	348.511	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.44	-8.48	2	5	0	54	347.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.68	-122.55	4	5	2	59	349.519	7	↓ MOL2 SDF SMILES Flexibase

23361880

Analogs

19798832

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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)	1.96	6.59	-44.51	3	6	1	72	348.467	8	↓ MOL2 SDF SMILES Flexibase

23361883

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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)	2.22	4.94	-47.55	3	5	1	58	334.484	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	3.76	-8.27	2	5	0	54	333.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.19	-122.36	4	5	2	59	335.492	7	↓ MOL2 SDF SMILES Flexibase

23362174

Analogs

32558441
23339209

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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)	2.93	8.12	-34.91	3	4	1	46	372.455	7	↓ MOL2 SDF SMILES Flexibase

23362361

Analogs

19837077

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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)	1.84	5.04	-49.68	3	4	1	49	290.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	3.88	-8.88	2	4	0	44	289.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.96	-118.94	4	4	2	50	291.439	5	↓ MOL2 SDF SMILES Flexibase

23362654

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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)	2.49	7.01	-36.88	3	4	1	46	340.438	7	↓ MOL2 SDF SMILES Flexibase

23362786

Analogs

32541390
32587211

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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)	1.95	6.01	-41.08	3	4	1	46	308.421	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	7.21	-126.09	4	4	2	50	309.429	6	↓ MOL2 SDF SMILES Flexibase

23362790

Analogs

23374232
19938904
20599248

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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)	2.22	5.51	-47.34	3	5	1	58	348.511	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	4.34	-9.12	2	5	0	54	347.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.42	-117.41	4	5	2	59	349.519	8	↓ MOL2 SDF SMILES Flexibase

23362885

Analogs

20775449

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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	9.13	-36.61	3	4	1	46	386.482	8	↓ MOL2 SDF SMILES Flexibase

23362916

Analogs

32558392
39538133
39552655

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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)	2.04	5.85	-35.87	3	4	1	46	326.411	6	↓ MOL2 SDF SMILES Flexibase

23363075

Analogs

23363275

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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)	2.74	7.53	-33.49	3	5	1	55	360.522	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.74	-116.89	4	5	2	59	361.53	9	↓ MOL2 SDF SMILES Flexibase

23363275

Analogs

23363075

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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)	2.44	6.8	-37.58	3	5	1	55	346.495	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.03	-113.21	4	5	2	59	347.503	9	↓ MOL2 SDF SMILES Flexibase

57958501

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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)	1.49	1.27	-7.85	3	4	0	58	301.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.2	-40.36	4	4	1	63	302.32	6	↓ MOL2 SDF SMILES Flexibase

57958504

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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)	1.49	1.27	-8.48	3	4	0	58	301.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.14	-44.2	4	4	1	63	302.32	6	↓ MOL2 SDF SMILES Flexibase

57958508

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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)	1.49	1.18	-7.04	3	4	0	58	301.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.08	-43.94	4	4	1	63	302.32	6	↓ MOL2 SDF SMILES Flexibase

57958511

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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)	1.49	1.3	-9.02	3	4	0	58	301.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	2.19	-43.44	4	4	1	63	302.32	6	↓ MOL2 SDF SMILES Flexibase

57974783

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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)	1.69	4.34	-40.6	3	5	1	58	346.373	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.1	-11.88	2	5	0	54	345.365	8	↓ MOL2 SDF SMILES Flexibase

57974792

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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)	1.69	4.35	-44.25	3	5	1	58	346.373	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.14	-12.33	2	5	0	54	345.365	8	↓ MOL2 SDF SMILES Flexibase

57976242

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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	4.36	-51.26	3	4	1	49	316.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.13	-12.09	2	4	0	44	315.339	6	↓ MOL2 SDF SMILES Flexibase

57976249

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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	4.36	-51.37	3	4	1	49	316.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	3.19	-10.73	2	4	0	44	315.339	6	↓ MOL2 SDF SMILES Flexibase

57977292

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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)	1.70	4.91	-63.63	3	6	1	67	390.426	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.7	-16.98	2	6	0	63	389.418	10	↓ MOL2 SDF SMILES Flexibase

57977299

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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)	1.70	4.9	-63.4	3	6	1	67	390.426	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	3.72	-16.95	2	6	0	63	389.418	10	↓ MOL2 SDF SMILES Flexibase

58573904

Analogs

44857406

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Popular Name: tert-butyl tert-butyl

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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)	1.76	5.41	-46.95	4	5	1	72	292.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.24	-7.15	3	5	0	68	291.395	5	↓ MOL2 SDF SMILES Flexibase

58573906

Analogs

44857406

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Popular Name: tert-butyl tert-butyl

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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)	1.76	5.43	-47.04	4	5	1	72	292.403	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.26	-8.59	3	5	0	68	291.395	5	↓ MOL2 SDF SMILES Flexibase

63000738

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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)	1.20	1.55	-36.37	3	3	1	40	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.43	-35.74	3	3	1	37	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	0.58	-3.59	2	3	0	35	220.316	4	↓ MOL2 SDF SMILES Flexibase

63000739

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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)	1.20	1.7	-35.79	3	3	1	40	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.28	-35.91	3	3	1	37	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	0.77	-3.71	2	3	0	35	220.316	4	↓ MOL2 SDF SMILES Flexibase

63000814

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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)	1.87	3.09	-36.31	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	2.2	-3.43	2	3	0	35	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.67	-33.51	3	3	1	37	249.378	5	↓ MOL2 SDF SMILES Flexibase

63000815

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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)	1.87	3.05	-36.37	3	3	1	40	249.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	2.07	-3.65	2	3	0	35	248.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	4.43	-33.85	3	3	1	37	249.378	5	↓ MOL2 SDF SMILES Flexibase

55017834

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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)	0.38	6.72	-35.38	2	3	1	40	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	4.35	-5.65	1	3	0	39	229.327	4	↓ MOL2 SDF SMILES Flexibase

55017836

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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)	0.38	7.01	-36.47	2	3	1	40	230.335	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	4.08	-6.89	1	3	0	39	229.327	4	↓ MOL2 SDF SMILES Flexibase

70092612

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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	5.29	-42.77	2	3	1	44	230.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.07	-4.35	1	3	0	39	229.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.7	-42.81	2	3	1	40	230.335	3	↓ MOL2 SDF SMILES Flexibase

70092613

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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	5.53	-41.22	2	3	1	44	230.335	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.65	-4.7	1	3	0	39	229.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.45	-42.62	2	3	1	40	230.335	3	↓ MOL2 SDF SMILES Flexibase

70092614

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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)	2.31	5.58	-45.27	2	3	1	44	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.96	-41.74	2	3	1	40	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.28	-4.35	1	3	0	39	243.354	4	↓ MOL2 SDF SMILES Flexibase

70092615

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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)	2.31	5.78	-44.98	2	3	1	44	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6	-40.88	2	3	1	40	244.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.45	-4.47	1	3	0	39	243.354	4	↓ MOL2 SDF SMILES Flexibase

70092617

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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)	2.81	6.69	-42.16	2	3	1	40	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.66	-46.18	2	3	1	44	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.01	-4.3	1	3	0	39	257.381	5	↓ MOL2 SDF SMILES Flexibase

70092618

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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)	2.81	6.74	-41.25	2	3	1	40	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.51	-45.38	2	3	1	44	258.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.23	-4.4	1	3	0	39	257.381	5	↓ MOL2 SDF SMILES Flexibase

49256783

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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)	2.47	5.36	-37.73	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase

49256785

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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)	2.47	5.43	-38.56	2	2	1	20	219.352	3	↓ MOL2 SDF SMILES Flexibase

41701516

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41701518

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Popular Name: tert-butyl tert-butyl

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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)	2.64	8.25	-65.32	2	7	1	92	322.385	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.08	-11.56	1	7	0	87	321.377	6	↓ MOL2 SDF SMILES Flexibase

41701518

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41701516

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Popular Name: tert-butyl tert-butyl

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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)	2.64	8.27	-65.56	2	7	1	92	322.385	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.1	-13.04	1	7	0	87	321.377	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36309
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 = 36309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36309&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": "36309"        

    });
</script>

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