ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53333112

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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	5.54	-40.09	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	4.24	-5.37	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

53333114

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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	5.57	-40.02	3	3	1	46	250.362	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	4.23	-5.39	2	3	0	41	249.354	8	↓ MOL2 SDF SMILES Flexibase

53334441

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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)	3.94	7.66	-5.82	1	3	0	45	272.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	8.82	-45.16	2	3	1	50	273.4	8	↓ MOL2 SDF SMILES Flexibase

53334444

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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)	3.94	7.67	-7.62	1	3	0	45	272.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	8.82	-45.21	2	3	1	50	273.4	8	↓ MOL2 SDF SMILES Flexibase

53334509

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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)	1.42	9.14	-33.86	2	4	0	66	291.391	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	8.02	-43.17	1	4	-1	61	290.383	9	↓ MOL2 SDF SMILES Flexibase

53334512

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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)	1.42	9.15	-33.95	2	4	0	66	291.391	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	8.03	-46.41	1	4	-1	61	290.383	9	↓ MOL2 SDF SMILES Flexibase

53334763

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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	5.51	-43.93	4	4	1	69	291.415	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.4	-7.37	3	4	0	64	290.407	9	↓ MOL2 SDF SMILES Flexibase

53334765

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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	5.51	-43.93	4	4	1	69	291.415	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.46	-6.73	3	4	0	64	290.407	9	↓ MOL2 SDF SMILES Flexibase

53335501

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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)	4.20	9.29	-38.22	2	2	1	26	248.39	8	↓ MOL2 SDF SMILES Flexibase

53335503

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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)	4.20	9.28	-38.17	2	2	1	26	248.39	8	↓ MOL2 SDF SMILES Flexibase

20361135

Analogs

37978519
37978520

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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)	2.42	6.39	-38.93	2	2	1	26	192.282	6	↓ MOL2 SDF SMILES Flexibase

20361154

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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)	2.58	6.46	-41.18	2	2	1	26	210.272	6	↓ MOL2 SDF SMILES Flexibase

20361155

Analogs

70518628
70518663
70518664

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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)	4.12	8.72	-38.58	2	2	1	26	248.39	7	↓ MOL2 SDF SMILES Flexibase

20361157

Analogs

37978519
37978520

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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	5.69	-40.99	2	3	1	35	222.308	7	↓ MOL2 SDF SMILES Flexibase

20361158

Analogs

43476331

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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)	3.24	7.71	-39.04	2	2	1	26	220.336	6	↓ MOL2 SDF SMILES Flexibase

20361160

Analogs

38001550

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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)	3.09	6.91	-40.35	2	2	1	26	226.727	6	↓ MOL2 SDF SMILES Flexibase

20361161

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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)	3.24	7.83	-39.14	2	2	1	26	220.336	6	↓ MOL2 SDF SMILES Flexibase

20361162

Analogs

37978533
37978534
43476331

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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)	2.84	7.06	-39.03	2	2	1	26	206.309	6	↓ MOL2 SDF SMILES Flexibase

53586552

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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)	3.19	6.92	-41.23	2	2	1	26	244.717	6	↓ MOL2 SDF SMILES Flexibase

53586727

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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)	3.96	7.64	-41.13	2	2	1	26	350.074	6	↓ MOL2 SDF SMILES Flexibase

53587316

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	8.92	-38.43	2	2	1	26	248.39	7	↓ MOL2 SDF SMILES Flexibase

53587477

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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)	3.60	8.61	-40.82	2	3	1	35	276.4	10	↓ MOL2 SDF SMILES Flexibase

53587757

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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)	4.21	8.3	-38.23	2	2	1	26	319.65	6	↓ MOL2 SDF SMILES Flexibase

53588561

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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)	3.11	8.24	-40.38	2	3	1	35	262.373	8	↓ MOL2 SDF SMILES Flexibase

53588708

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	8.65	-38.58	2	3	1	29	263.405	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.76	-68.07	3	3	0	30	264.413	9	↓ MOL2 SDF SMILES Flexibase

53588767

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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)	4.44	9.47	-40.21	2	2	1	26	282.835	7	↓ MOL2 SDF SMILES Flexibase

53590567

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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)	4.40	10.48	-37.46	2	2	1	26	276.444	8	↓ MOL2 SDF SMILES Flexibase

36970002

Analogs

70518317
70518318
70518341
70518342
70519407

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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)	4.10	8.67	-38.21	2	2	1	26	248.39	7	↓ MOL2 SDF SMILES Flexibase

36970094

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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)	3.52	6.4	-42.54	3	3	1	46	298.834	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.11	-5.1	2	3	0	41	297.826	7	↓ MOL2 SDF SMILES Flexibase

36970096

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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)	3.52	6.43	-42.48	3	3	1	46	298.834	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.1	-5.1	2	3	0	41	297.826	7	↓ MOL2 SDF SMILES Flexibase

36970228

Analogs

44100859
44100861
70519331
70519332
70519337

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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)	2.58	6.86	-39.73	2	3	1	35	250.362	9	↓ MOL2 SDF SMILES Flexibase

62539059

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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)	2.08	9.58	-35.46	2	4	0	66	291.391	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	8.66	-44.43	1	4	-1	61	290.383	8	↓ MOL2 SDF SMILES Flexibase

62539064

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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)	2.08	9.61	-34.57	2	4	0	66	291.391	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	8.57	-49.06	1	4	-1	61	290.383	8	↓ MOL2 SDF SMILES Flexibase

62539068

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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)	3.58	5.71	-41.15	4	4	1	69	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	4.78	-7.78	3	4	0	64	290.407	8	↓ MOL2 SDF SMILES Flexibase

62539073

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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)	3.58	5.71	-41.11	4	4	1	69	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	4.71	-10	3	4	0	64	290.407	8	↓ MOL2 SDF SMILES Flexibase

62539247

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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)	2.20	6.73	-14.04	1	7	0	93	294.307	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.6	-53.66	2	7	1	98	295.315	9	↓ MOL2 SDF SMILES Flexibase

62539250

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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)	2.20	6.77	-10.63	1	7	0	93	294.307	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.6	-53.68	2	7	1	98	295.315	9	↓ MOL2 SDF SMILES Flexibase

62539253

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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)	0.13	7.65	-44.78	2	7	0	112	280.28	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	6.68	-45.84	1	7	-1	107	279.272	8	↓ MOL2 SDF SMILES Flexibase

62539257

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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)	0.13	7.57	-44.42	2	7	0	112	280.28	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	6.66	-51.35	1	7	-1	107	279.272	8	↓ MOL2 SDF SMILES Flexibase

62539262

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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)	1.63	3.75	-54.16	4	7	1	115	280.304	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.81	-12.88	3	7	0	110	279.296	8	↓ MOL2 SDF SMILES Flexibase

62539265

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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)	1.63	3.75	-54.16	4	7	1	115	280.304	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	2.77	-16.47	3	7	0	110	279.296	8	↓ MOL2 SDF SMILES Flexibase

62539453

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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)	2.18	7.5	-16.41	1	7	0	93	294.307	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	8.47	-52.97	2	7	1	98	295.315	9	↓ MOL2 SDF SMILES Flexibase

62539459

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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)	2.18	7.54	-13.1	1	7	0	93	294.307	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	8.47	-53.24	2	7	1	98	295.315	9	↓ MOL2 SDF SMILES Flexibase

62539479

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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)	0.10	8.35	-47.05	2	7	0	112	280.28	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	7.49	-52.49	1	7	-1	107	279.272	8	↓ MOL2 SDF SMILES Flexibase

62539483

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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)	0.10	8.43	-47.35	2	7	0	112	280.28	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	7.39	-58.69	1	7	-1	107	279.272	8	↓ MOL2 SDF SMILES Flexibase

62539486

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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)	1.61	4.52	-53.16	4	7	1	115	280.304	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.58	-15.03	3	7	0	110	279.296	8	↓ MOL2 SDF SMILES Flexibase

62539490

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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)	1.61	4.52	-53.11	4	7	1	115	280.304	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	3.54	-18.48	3	7	0	110	279.296	8	↓ MOL2 SDF SMILES Flexibase

62539671

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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)	0.76	8.14	-43.19	2	7	0	112	314.725	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	7.28	-42.47	1	7	-1	107	313.717	8	↓ MOL2 SDF SMILES Flexibase

62539675

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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)	0.76	8.25	-45	2	7	0	112	314.725	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	7.18	-48.88	1	7	-1	107	313.717	8	↓ MOL2 SDF SMILES Flexibase

62539688

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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)	2.26	4.32	-54.76	4	7	1	115	314.749	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.38	-11.92	3	7	0	110	313.741	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44194
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 = 44194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44194&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": "44194"        

    });
</script>

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