ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44828628

Analogs

44832537
44832539

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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	4.5	-6.68	2	4	0	50	291.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	6.85	-42.28	3	4	1	51	292.428	4	↓ MOL2 SDF SMILES Flexibase

44828630

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44832537
44832539

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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	4.21	-6.66	2	4	0	50	291.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.65	6.57	-41.45	3	4	1	51	292.428	4	↓ MOL2 SDF SMILES Flexibase

40335307

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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)	0.33	2.59	-16.46	2	6	0	84	311.407	4	↓ MOL2 SDF SMILES Flexibase

40338070

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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)	0.80	4.86	-11.29	2	6	0	76	291.351	4	↓ MOL2 SDF SMILES Flexibase

40338412

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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)	-0.29	-0.02	-15.09	4	7	0	110	312.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.47	-42.58	3	7	-1	107	311.387	4	↓ MOL2 SDF SMILES Flexibase

52854633

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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)	0.88	3.86	-19.76	0	8	0	85	386.47	7	↓ MOL2 SDF SMILES Flexibase

52855288

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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)	0.90	3.94	-18.44	0	7	0	76	356.444	6	↓ MOL2 SDF SMILES Flexibase

52855342

Analogs

20607970

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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	7.06	-14.29	0	5	0	58	352.5	5	↓ MOL2 SDF SMILES Flexibase

52945715

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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	5.33	-49.21	3	4	1	51	290.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	7.54	-116.82	4	4	2	52	291.439	6	↓ MOL2 SDF SMILES Flexibase

52945716

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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)	1.13	4.56	-50.29	3	4	1	51	276.404	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.17	-7.81	2	4	0	50	275.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.77	-127.55	4	4	2	52	277.412	5	↓ MOL2 SDF SMILES Flexibase

52946167

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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)	1.09	2.78	-14.47	2	6	0	84	311.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.27	-41.77	1	6	-1	81	310.399	4	↓ MOL2 SDF SMILES Flexibase

71586728

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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	7.62	-48.56	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	6.44	-6.36	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

71586729

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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)	2.52	7.8	-48.16	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.62	-6.43	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

71586730

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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)	2.54	7.82	-48.16	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.63	-6.36	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

53309708

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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)	1.78	4.9	-17.43	1	7	0	71	375.469	9	↓ MOL2 SDF SMILES Flexibase

19439708

Analogs

36999089
36999090
36999091
36999092
11961731

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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)	0.22	2.88	-41.72	3	4	1	51	248.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.59	-6.69	2	4	0	50	247.342	3	↓ MOL2 SDF SMILES Flexibase

19439710

Analogs

36999089
36999090
36999091
36999092
11961731

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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)	0.22	2.89	-41.84	3	4	1	51	248.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	2.56	-7.67	2	4	0	50	247.342	3	↓ MOL2 SDF SMILES Flexibase

36125575

Analogs

36350706

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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)	3.64	8.32	-7.86	0	4	0	33	318.461	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	9.91	-42.97	1	4	1	34	319.469	6	↓ MOL2 SDF SMILES Flexibase

62581726

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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)	0.90	6.3	-16.76	1	5	0	53	373.831	6	↓ MOL2 SDF SMILES Flexibase

57723963

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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)	0.77	7.74	-18.51	1	6	0	70	379.888	5	↓ MOL2 SDF SMILES Flexibase

57723966

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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)	0.77	7.91	-18.78	1	6	0	70	379.888	5	↓ MOL2 SDF SMILES Flexibase

58305525

Analogs

26267087

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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)	2.01	5.41	-14.84	1	6	0	62	359.47	8	↓ MOL2 SDF SMILES Flexibase

58305526

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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)	2.01	5.36	-14.76	1	6	0	62	359.47	8	↓ MOL2 SDF SMILES Flexibase

58312487

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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)	3.12	9.97	-11.11	0	4	0	41	316.445	6	↓ MOL2 SDF SMILES Flexibase

58331552

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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)	1.51	5.29	-24.72	2	7	0	82	346.431	6	↓ MOL2 SDF SMILES Flexibase

58331553

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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)	1.82	7.65	-12.92	0	6	0	68	356.47	6	↓ MOL2 SDF SMILES Flexibase

58332911

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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	3.44	-24.8	3	7	0	96	332.404	5	↓ MOL2 SDF SMILES Flexibase

58332913

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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	3.37	-24.73	3	7	0	96	332.404	5	↓ MOL2 SDF SMILES Flexibase

58332923

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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)	0.96	4.85	-24.95	2	7	0	82	346.431	5	↓ MOL2 SDF SMILES Flexibase

58332926

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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)	0.96	4.78	-24.81	2	7	0	82	346.431	5	↓ MOL2 SDF SMILES Flexibase

58341772

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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)	2.67	9.23	-12.64	0	5	0	50	342.439	6	↓ MOL2 SDF SMILES Flexibase

13684619

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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)	2.55	6.5	-9.53	0	4	0	33	304.434	5	↓ MOL2 SDF SMILES Flexibase

13684623

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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)	2.55	6.5	-9.56	0	4	0	33	304.434	5	↓ MOL2 SDF SMILES Flexibase

52567319

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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)	1.75	4.35	-16.22	1	7	0	71	377.485	10	↓ MOL2 SDF SMILES Flexibase

52567406

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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)	2.37	5.4	-15.28	1	6	0	62	381.904	9	↓ MOL2 SDF SMILES Flexibase

62615343

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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	6.53	-46.26	2	3	1	37	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.29	-7.34	1	3	0	32	232.327	3	↓ MOL2 SDF SMILES Flexibase

62615346

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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)	1.96	6.53	-46.3	2	3	1	37	233.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.29	-7.5	1	3	0	32	232.327	3	↓ MOL2 SDF SMILES Flexibase

62621984

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13132860

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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)	2.29	7.3	-45.29	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.02	-7.28	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

62621986

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13132860

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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)	2.29	7.08	-45.27	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	5.85	-6.25	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

62621989

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13132860

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	7.3	-45.3	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.15	-7	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

62622126

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	7.11	-48.52	2	3	1	37	247.362	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.79	-6.62	1	3	0	32	246.354	3	↓ MOL2 SDF SMILES Flexibase

69132633

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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)	2.37	7.32	-47.76	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.02	-6.62	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

69132634

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	7.85	-47.7	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.67	-6.11	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

69132635

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	7.85	-47.62	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.69	-6.1	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

69132689

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.94	-49.38	2	4	1	46	277.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.61	-7.68	1	4	0	42	276.38	4	↓ MOL2 SDF SMILES Flexibase

69132690

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	6.47	-49.54	2	4	1	46	277.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.15	-7.57	1	4	0	42	276.38	4	↓ MOL2 SDF SMILES Flexibase

69132691

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	6.5	-48.78	2	4	1	46	277.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.16	-7.57	1	4	0	42	276.38	4	↓ MOL2 SDF SMILES Flexibase

69132902

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.33	-47.74	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.04	-6.65	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

69132903

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.86	-47.62	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.68	-6.07	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

69132904

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	7.86	-47.54	2	3	1	37	261.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.7	-6.06	1	3	0	32	260.381	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11830
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 = 11830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11830&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": "11830"        

    });
</script>

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