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ZINC Item

Suppliers, Protomers, & Similar Substances

5561828

Analogs

33738359
33738360
33889160
33889161
33897963

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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	1.19	-14.59	0	6	0	70	380.787	0	↓ MOL2 SDF SMILES Flexibase

5561832

Analogs

33738359
33738360
33889160
33889161
33897963

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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	1.14	-14.62	0	6	0	70	380.787	0	↓ MOL2 SDF SMILES Flexibase

6728009

Analogs

17086661
17086662
1170402

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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)	4.98	1.02	-13.93	1	4	0	57	419.908	6	↓ MOL2 SDF SMILES Flexibase

6728012

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)	4.98	0.85	-13.69	1	4	0	57	419.908	6	↓ MOL2 SDF SMILES Flexibase

6729237

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)	3.08	0.3	-12.73	1	4	0	57	327.405	5	↓ MOL2 SDF SMILES Flexibase

6729240

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)	3.08	0.4	-12.46	1	4	0	57	327.405	5	↓ MOL2 SDF SMILES Flexibase

6729389

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)	2.72	2.55	-13.42	1	5	0	70	339.391	5	↓ MOL2 SDF SMILES Flexibase

6729392

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)	2.72	2.48	-13.02	1	5	0	70	339.391	5	↓ MOL2 SDF SMILES Flexibase

6730325

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)	2.98	1.77	-17.98	1	5	0	70	379.387	5	↓ MOL2 SDF SMILES Flexibase

6730328

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	1.7	-17.76	1	5	0	70	379.387	5	↓ MOL2 SDF SMILES Flexibase

6878968

Analogs

6545774
6545784

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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)	1.88	-2.19	-16.93	3	7	0	107	419.231	2	↓ MOL2 SDF SMILES Flexibase

6878969

Analogs

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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)	1.88	-2.73	-19.91	3	7	0	107	419.231	2	↓ MOL2 SDF SMILES Flexibase

7152942

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)	3.04	2.99	-15	1	8	0	104	409.423	5	↓ MOL2 SDF SMILES Flexibase

8837693

Analogs

8837694
9232900
9232904
12124518
12124526

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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)	5.27	-2.7	-12.22	1	5	0	53	460.331	1	↓ MOL2 SDF SMILES Flexibase

8837694

Analogs

9232900
9232904
12124518
12124526
12124603

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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)	5.27	-2.69	-15.23	1	5	0	53	460.331	1	↓ MOL2 SDF SMILES Flexibase

9134715

Analogs

9134716
9340807
9340809
12411059
12411060

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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)	2.73	2.93	-10.76	1	6	0	75	362.348	8	↓ MOL2 SDF SMILES Flexibase

9134716

Analogs

9340807
9340809
12411059
12411060
12419956

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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)	2.73	2.93	-10.64	1	6	0	75	362.348	8	↓ MOL2 SDF SMILES Flexibase

9134744

Analogs

13623582

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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)	2.51	1.51	-16.45	1	5	0	66	350.418	5	↓ MOL2 SDF SMILES Flexibase

9134746

Analogs

36979168

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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	5.29	-11.61	2	6	0	79	357.797	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.42	5.29	-11.65	2	6	0	79	357.797	4	↓ MOL2 SDF SMILES Flexibase

9134754

Analogs

9134755

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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)	1.48	0.78	-17.15	0	8	0	88	391.383	1	↓ MOL2 SDF SMILES Flexibase

9134755

Analogs

9134754

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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)	1.48	0.84	-17.07	0	8	0	88	391.383	1	↓ MOL2 SDF SMILES Flexibase

9134842

Analogs

9134844

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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)	0.83	3.89	-13.06	3	7	0	99	381.432	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.83	3.88	-13.04	3	7	0	99	381.432	6	↓ MOL2 SDF SMILES Flexibase

9134844

Analogs

9134842

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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)	0.83	3.8	-13.14	3	7	0	99	381.432	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.83	3.79	-13.12	3	7	0	99	381.432	6	↓ MOL2 SDF SMILES Flexibase

9134876

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)	2.04	6.57	-13.3	2	7	0	88	395.459	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.04	6.57	-13.61	2	7	0	88	395.459	8	↓ MOL2 SDF SMILES Flexibase

9422381

Analogs

8990530
8990531

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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)	1.05	-0.77	-23.43	1	8	0	94	423.498	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	-0.66	-43.23	2	8	1	96	424.506	4	↓ MOL2 SDF SMILES Flexibase

9422382

Analogs

8990530
8990531

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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)	1.05	-0.85	-20.66	1	8	0	94	423.498	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	-0.74	-47.14	2	8	1	96	424.506	4	↓ MOL2 SDF SMILES Flexibase

9708642

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)	3.72	6.96	-12.07	1	5	0	66	421.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.12	-38.13	0	5	-1	69	420.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.11	-40.39	0	5	-1	69	420.308	3	↓ MOL2 SDF SMILES Flexibase

9708644

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)	4.09	7.66	-11.98	1	5	0	66	435.343	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.83	-38.23	0	5	-1	69	434.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.69	-41.85	0	5	-1	69	434.335	3	↓ MOL2 SDF SMILES Flexibase

9708646

Analogs

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Popular Name: butyl 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)	4.52	9.62	-15.12	1	7	0	93	442.537	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	9.66	-42.62	0	7	-1	95	441.529	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	9.66	-42.64	0	7	-1	95	441.529	8	↓ MOL2 SDF SMILES Flexibase

9708648

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)	2.11	4.63	-16.18	2	8	0	105	429.498	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.72	-47.93	1	8	-1	107	428.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.7	-50.83	1	8	-1	107	428.49	5	↓ MOL2 SDF SMILES Flexibase

9708733

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)	0.65	5.04	-13.14	2	7	0	91	364.405	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	5.45	-43.11	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	5.48	-43.01	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase

9708735

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)	0.59	5.13	-12.95	2	7	0	91	364.405	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	5.57	-45.03	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	5.6	-44.97	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase

9708737

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)	0.54	5.15	-12.96	2	7	0	91	364.405	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.54	-48.04	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	5.6	-45.17	3	7	1	93	365.413	4	↓ MOL2 SDF SMILES Flexibase

9708739

Analogs

5153983

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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)	3.10	7.85	-15.2	0	7	0	70	441.553	4	↓ MOL2 SDF SMILES Flexibase

9708741

Analogs

5153983

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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)	3.70	9.08	-14.12	0	6	0	61	445.972	3	↓ MOL2 SDF SMILES Flexibase

9708757

Analogs

9708758
39918538
39918539
39918582
39918583

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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)	1.41	0.57	-20.36	2	9	0	116	458.474	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	0.67	-53.32	3	9	1	118	459.482	4	↓ MOL2 SDF SMILES Flexibase

9708758

Analogs

39918538
39918539
39918582
39918583
39918584

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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)	1.41	0.7	-20.51	2	9	0	116	458.474	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	0.76	-51.1	3	9	1	118	459.482	4	↓ MOL2 SDF SMILES Flexibase

3236700

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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)	3.42	-0.13	-13.63	1	4	0	57	388.261	4	↓ MOL2 SDF SMILES Flexibase

40234589

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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)	3.10	6.68	-7.44	3	4	0	58	281.359	3	↓ MOL2 SDF SMILES Flexibase

3236699

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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)	3.42	-0.05	-13.85	1	4	0	57	388.261	4	↓ MOL2 SDF SMILES Flexibase

40235128

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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)	1.00	5.51	-44.39	4	4	1	60	282.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5.2	-5.53	3	4	0	58	281.359	3	↓ MOL2 SDF SMILES Flexibase

40235305

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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)	2.69	4.92	-7.14	2	4	0	53	282.343	3	↓ MOL2 SDF SMILES Flexibase

32070607

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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)	3.67	7.24	-58.37	1	6	-1	93	403.439	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.48	9.81	-52.21	1	6	-1	90	403.439	2	↓ MOL2 SDF SMILES Flexibase

32070609

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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)	3.67	7.23	-58.72	1	6	-1	93	403.439	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.48	9.85	-52.73	1	6	-1	90	403.439	2	↓ MOL2 SDF SMILES Flexibase

32071296

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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)	4.32	7.73	-57.73	1	6	-1	93	437.884	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.13	10.33	-51.85	1	6	-1	90	437.884	2	↓ MOL2 SDF SMILES Flexibase

32071300

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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)	4.32	7.74	-57.89	1	6	-1	93	437.884	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.13	10.36	-52.2	1	6	-1	90	437.884	2	↓ MOL2 SDF SMILES Flexibase

32071304

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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)	3.83	8.66	-59.77	1	6	-1	93	427.461	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.64	11.23	-53.35	1	6	-1	90	427.461	3	↓ MOL2 SDF SMILES Flexibase

32071308

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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)	3.83	8.65	-58.96	1	6	-1	93	427.461	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.64	11.26	-53.14	1	6	-1	90	427.461	3	↓ MOL2 SDF SMILES Flexibase

32071414

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	5.25	-57.72	2	6	-1	102	407.402	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.38	7.86	-52.23	2	6	-1	98	407.402	2	↓ MOL2 SDF SMILES Flexibase

32071416

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	5.26	-57.6	2	6	-1	102	407.402	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.38	7.85	-51.91	2	6	-1	98	407.402	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1565
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 = 1565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1565&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": "1565"        

    });
</script>

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