ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016945

Analogs

35016947

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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	8.28	-31.27	2	1	1	17	224.393	4	↓ MOL2 SDF SMILES Flexibase

35016947

Analogs

35016945

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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	7.94	-32.47	2	1	1	17	224.393	4	↓ MOL2 SDF SMILES Flexibase

37076373

Analogs

48252978
48252979
48412150
22502379
22502384

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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)	2.80	7.68	-30.1	2	3	1	43	254.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.73	-4.33	1	3	0	38	253.367	6	↓ MOL2 SDF SMILES Flexibase

37076374

Analogs

48252978
48252979
48412150
22502379
22502384

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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)	2.80	7.26	-30.46	2	3	1	43	254.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.51	-3.93	1	3	0	38	253.367	6	↓ MOL2 SDF SMILES Flexibase

37084083

Analogs

43248034
43248035
43248776
43248777
35765472

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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	4.33	-44.3	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.07	-1.73	2	2	0	29	238.4	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.12	-120.53	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

37084084

Analogs

43247718
43247719
43247720
43247721
43247850

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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	4.33	-43.88	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.52	-2.13	2	2	0	29	238.4	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.14	-121.68	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

37084137

Analogs

43252332
43252333
43252334
43252336
43252543

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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)	2.83	4.51	-50.06	3	2	1	31	259.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	4.21	-1.66	2	2	0	29	258.818	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.13	-129.5	4	2	2	32	260.834	4	↓ MOL2 SDF SMILES Flexibase

37084138

Analogs

43252332
43252333
43252334
43252336
43252543

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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)	2.83	4.84	-41.37	3	2	1	31	259.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	4.34	-1.75	2	2	0	29	258.818	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.39	-129.69	4	2	2	32	260.834	4	↓ MOL2 SDF SMILES Flexibase

37084139

Analogs

43239797
43239799
43239802
43239804
43240161

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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	4.66	-43.7	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.31	-1.73	2	2	0	29	238.4	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.62	-123.72	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

37084140

Analogs

43239797
43239799
43239802
43239804
43240161

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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	4.79	-46.23	3	2	1	31	239.408	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.56	-2.53	2	2	0	29	238.4	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.6	-118.9	4	2	2	32	240.416	4	↓ MOL2 SDF SMILES Flexibase

37084166

Analogs

43285239
43285242
43285243
43285245
43285541

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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)	2.77	4.5	-48.68	3	2	1	31	304.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.2	-1.76	2	2	0	29	303.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	6.12	-127.41	4	2	2	32	305.285	4	↓ MOL2 SDF SMILES Flexibase

37084167

Analogs

43285239
43285242
43285243
43285245
43285541

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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)	2.77	4.83	-41.72	3	2	1	31	304.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.33	-1.59	2	2	0	29	303.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	6.39	-128.87	4	2	2	32	305.285	4	↓ MOL2 SDF SMILES Flexibase

37084227

Analogs

38001605
38001606
38001635
38001636
38001637

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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	4.62	-50.15	3	2	1	31	304.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.32	-1.68	2	2	0	29	303.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.23	-129.9	4	2	2	32	305.285	4	↓ MOL2 SDF SMILES Flexibase

37084228

Analogs

38001605
38001606
38001635
38001636
38001637

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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	4.95	-41.39	3	2	1	31	304.277	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.45	-1.75	2	2	0	29	303.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.5	-130.11	4	2	2	32	305.285	4	↓ MOL2 SDF SMILES Flexibase

37084243

Analogs

19795718

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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)	2.03	3.78	-44.05	3	2	1	31	225.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.45	-1.56	2	2	0	29	224.373	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.74	-123.54	4	2	2	32	226.389	4	↓ MOL2 SDF SMILES Flexibase

37084244

Analogs

19795718

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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)	2.03	3.98	-43.48	3	2	1	31	225.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.15	-1.95	2	2	0	29	224.373	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.82	-123.24	4	2	2	32	226.389	4	↓ MOL2 SDF SMILES Flexibase

37087887

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)	2.50	7.18	-28.17	2	3	0	57	239.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.25	-44.58	1	3	-1	52	238.332	5	↓ MOL2 SDF SMILES Flexibase

37087888

Analogs

1560916
2030255
13389103

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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)	2.50	7.58	-28.84	2	3	0	57	239.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	6.71	-46.23	1	3	-1	52	238.332	5	↓ MOL2 SDF SMILES Flexibase

54824865

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)	2.44	6.68	-42.08	2	2	1	40	207.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.49	-7.58	1	2	0	36	206.314	3	↓ MOL2 SDF SMILES Flexibase

54824866

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)	2.44	6.47	-47.59	2	2	1	40	207.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.31	-7.35	1	2	0	36	206.314	3	↓ MOL2 SDF SMILES Flexibase

54824867

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)	2.44	6.53	-48.31	2	2	1	40	207.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.3	-5.68	1	2	0	36	206.314	3	↓ MOL2 SDF SMILES Flexibase

54824868

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)	2.44	6.64	-42.9	2	2	1	40	207.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	5.69	-7.84	1	2	0	36	206.314	3	↓ MOL2 SDF SMILES Flexibase

54825185

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)	3.00	7.2	-35.04	2	2	1	40	221.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	6.02	-7.67	1	2	0	36	220.341	3	↓ MOL2 SDF SMILES Flexibase

54825186

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)	3.00	7.16	-38.59	2	2	1	40	221.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	6.16	-8.2	1	2	0	36	220.341	3	↓ MOL2 SDF SMILES Flexibase

54825187

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)	3.00	6.97	-43.48	2	2	1	40	221.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	5.94	-6.13	1	2	0	36	220.341	3	↓ MOL2 SDF SMILES Flexibase

54825188

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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)	3.00	7.02	-46.07	2	2	1	40	221.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	5.82	-7.21	1	2	0	36	220.341	3	↓ MOL2 SDF SMILES Flexibase

54825855

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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	7.41	-46.47	2	2	1	40	286.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	6.22	-7.53	1	2	0	36	285.21	3	↓ MOL2 SDF SMILES Flexibase

54825856

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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	7.2	-52.37	2	2	1	40	286.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	6.04	-7.62	1	2	0	36	285.21	3	↓ MOL2 SDF SMILES Flexibase

54825857

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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	7.26	-52.81	2	2	1	40	286.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	6.03	-5.73	1	2	0	36	285.21	3	↓ MOL2 SDF SMILES Flexibase

54825858

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)	3.38	7.37	-47.14	2	2	1	40	286.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	6.42	-8	1	2	0	36	285.21	3	↓ MOL2 SDF SMILES Flexibase

54826495

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)	3.81	7.84	-38.5	2	2	1	40	255.794	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6.64	-7.8	1	2	0	36	254.786	3	↓ MOL2 SDF SMILES Flexibase

54826496

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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)	3.81	7.78	-42.25	2	2	1	40	255.794	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6.79	-8.35	1	2	0	36	254.786	3	↓ MOL2 SDF SMILES Flexibase

54826497

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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)	3.81	7.59	-47.24	2	2	1	40	255.794	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6.57	-6.19	1	2	0	36	254.786	3	↓ MOL2 SDF SMILES Flexibase

54826498

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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)	3.81	7.66	-50.2	2	2	1	40	255.794	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6.45	-7.17	1	2	0	36	254.786	3	↓ MOL2 SDF SMILES Flexibase

54826601

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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)	3.23	7.99	-38.56	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.99	-8.55	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54826603

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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)	3.23	8.04	-34.84	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.85	-8.01	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54826604

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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)	3.23	7.85	-45.97	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.65	-7.49	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54826605

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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)	3.23	7.8	-43.38	2	2	1	40	235.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	6.78	-6.32	1	2	0	36	234.368	3	↓ MOL2 SDF SMILES Flexibase

54827040

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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)	3.51	8.02	-33.77	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.2	-6.26	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54827041

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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)	3.51	7.77	-38.6	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.86	-6.63	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54827042

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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)	3.51	7.63	-43.52	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.94	-5.2	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54827043

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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)	3.51	7.84	-44.1	2	2	1	40	235.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.79	-8.01	1	2	0	36	234.368	4	↓ MOL2 SDF SMILES Flexibase

54827060

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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)	4.07	8.81	-34.64	2	2	1	40	249.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.97	-6.23	1	2	0	36	248.395	5	↓ MOL2 SDF SMILES Flexibase

54827062

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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)	4.07	8.55	-39.28	2	2	1	40	249.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.63	-6.59	1	2	0	36	248.395	5	↓ MOL2 SDF SMILES Flexibase

54827064

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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)	4.07	8.4	-44.22	2	2	1	40	249.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.71	-5.15	1	2	0	36	248.395	5	↓ MOL2 SDF SMILES Flexibase

54827065

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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)	4.07	8.61	-45.34	2	2	1	40	249.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	7.55	-8.02	1	2	0	36	248.395	5	↓ MOL2 SDF SMILES Flexibase

54827140

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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)	3.75	8.5	-33.67	2	2	1	40	249.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.81	-6.11	1	2	0	36	248.395	4	↓ MOL2 SDF SMILES Flexibase

54827142

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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)	3.75	8.29	-38.34	2	2	1	40	249.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.34	-6.55	1	2	0	36	248.395	4	↓ MOL2 SDF SMILES Flexibase

54827143

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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)	3.75	8.14	-42.97	2	2	1	40	249.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.57	-5.1	1	2	0	36	248.395	4	↓ MOL2 SDF SMILES Flexibase

54827145

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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)	3.75	8.3	-44.21	2	2	1	40	249.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.27	-7.95	1	2	0	36	248.395	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14859
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 = 14859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14859&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": "14859"        

    });
</script>

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