ZINC 12

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ZINC Item

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19440260

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)	1.25	3.99	-41.92	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.73	-6.35	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

19440262

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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)	1.25	4.36	-37.07	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	3.1	-6.89	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

19440264

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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)	1.25	4.34	-36.81	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	3.13	-7.69	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

19440266

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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)	1.25	4.01	-41.96	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.77	-8.51	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

36135025

Analogs

42451897
42451899
42451901
42451903
43427460

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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	4.7	-37.73	2	4	1	46	241.355	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.44	-7.31	1	4	0	42	240.347	2	↓ MOL2 SDF SMILES Flexibase

36135027

Analogs

42451897
42451899
42451901
42451903
43427460

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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	4.15	-37.75	2	4	1	46	241.355	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.92	-6.72	1	4	0	42	240.347	2	↓ MOL2 SDF SMILES Flexibase

36135028

Analogs

42451897
42451899
42451901
42451903
43427460

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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	4.12	-37.31	2	4	1	46	241.355	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.89	-6.64	1	4	0	42	240.347	2	↓ MOL2 SDF SMILES Flexibase

36135030

Analogs

42451897
42451899
42451901
42451903
43427460

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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	4.71	-37.58	2	4	1	46	241.355	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	3.45	-7.32	1	4	0	42	240.347	2	↓ MOL2 SDF SMILES Flexibase

13793963

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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)	-0.19	1.71	-11.64	0	6	0	67	276.358	2	↓ MOL2 SDF SMILES Flexibase

13793966

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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)	-0.19	1.72	-12.25	0	6	0	67	276.358	2	↓ MOL2 SDF SMILES Flexibase

66891990

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Popular Name: ethyl ethyl

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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	7.43	-40.51	1	6	1	60	313.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.32	-12.29	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

66891991

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Popular Name: ethyl ethyl

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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	7.34	-40.29	1	6	1	60	313.418	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.26	-12.07	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

66892358

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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)	0.69	4.77	-36.61	1	5	1	43	271.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.67	-9.53	0	5	0	42	270.373	5	↓ MOL2 SDF SMILES Flexibase

66892361

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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)	0.69	4.68	-36.45	1	5	1	43	271.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.6	-9.43	0	5	0	42	270.373	5	↓ MOL2 SDF SMILES Flexibase

66892482

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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)	0.19	4.07	-42.08	2	6	1	63	298.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	1.97	-13.56	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

66892484

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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)	0.19	3.98	-42.05	2	6	1	63	298.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	1.89	-13.75	1	6	0	62	297.399	5	↓ MOL2 SDF SMILES Flexibase

66892486

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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)	0.48	4.87	-41.83	2	6	1	63	312.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.77	-13.53	1	6	0	62	311.426	5	↓ MOL2 SDF SMILES Flexibase

66892488

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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)	0.48	4.78	-41.76	2	6	1	63	312.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.7	-13.71	1	6	0	62	311.426	5	↓ MOL2 SDF SMILES Flexibase

66892573

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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)	0.42	4.13	-35.91	1	5	1	43	257.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	1.92	-10.66	0	5	0	42	256.346	4	↓ MOL2 SDF SMILES Flexibase

66892574

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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)	0.42	4.41	-31.1	1	5	1	43	257.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	2.3	-7.7	0	5	0	42	256.346	4	↓ MOL2 SDF SMILES Flexibase

66892810

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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	2.55	-13.04	0	5	0	57	237.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	4.59	-44.94	1	5	1	58	238.311	2	↓ MOL2 SDF SMILES Flexibase

66892813

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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	2.63	-13.21	0	5	0	57	237.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	4.66	-45.17	1	5	1	58	238.311	2	↓ MOL2 SDF SMILES Flexibase

66893398

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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)	0.07	3.63	-49.36	3	8	1	92	327.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	1.65	-24.29	2	8	0	91	326.397	4	↓ MOL2 SDF SMILES Flexibase

66893400

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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)	0.07	3.54	-49.21	3	8	1	92	327.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.07	1.58	-24.31	2	8	0	91	326.397	4	↓ MOL2 SDF SMILES Flexibase

66893447

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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	6.5	-37.18	1	6	1	54	312.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	4.51	-15.12	0	6	0	53	311.426	5	↓ MOL2 SDF SMILES Flexibase

66893449

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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	6.42	-36.6	1	6	1	54	312.434	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	4.42	-14.92	0	6	0	53	311.426	5	↓ MOL2 SDF SMILES Flexibase

66893456

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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)	1.07	7.65	-37.63	1	6	1	54	336.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5.66	-14.48	0	6	0	53	335.448	7	↓ MOL2 SDF SMILES Flexibase

66893458

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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)	1.07	7.57	-36.07	1	6	1	54	336.456	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5.58	-14.24	0	6	0	53	335.448	7	↓ MOL2 SDF SMILES Flexibase

67125556

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	5.7	-13.08	0	6	0	59	298.383	3	↓ MOL2 SDF SMILES Flexibase

67125557

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	5.7	-13.82	0	6	0	59	298.383	3	↓ MOL2 SDF SMILES Flexibase

67230628

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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)	-0.91	1.93	-54.9	4	8	1	106	313.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.91	-0.13	-23.12	3	8	0	105	312.37	4	↓ MOL2 SDF SMILES Flexibase

41679753

Analogs

19412685

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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)	1.36	4.49	-38.23	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.24	-7.33	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

41679754

Analogs

19412685

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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)	1.36	4.48	-38.65	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.23	-7.28	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

41679755

Analogs

19412685

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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)	1.36	4.46	-38.76	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.19	-6.7	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

41679756

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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)	1.36	4.46	-38.42	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.2	-6.69	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

41681269

Analogs

19412685

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	5.15	-36.17	2	4	1	46	255.382	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.98	-7.19	1	4	0	42	254.374	1	↓ MOL2 SDF SMILES Flexibase

41681270

Analogs

19412685

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	4.75	-39.04	2	4	1	46	255.382	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.58	-7.38	1	4	0	42	254.374	1	↓ MOL2 SDF SMILES Flexibase

41681271

Analogs

19412685

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	4.92	-39.84	2	4	1	46	255.382	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.57	-5.86	1	4	0	42	254.374	1	↓ MOL2 SDF SMILES Flexibase

41681272

Analogs

19412685

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	5.15	-36.1	2	4	1	46	255.382	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.94	-6.61	1	4	0	42	254.374	1	↓ MOL2 SDF SMILES Flexibase

42451897

Analogs

36135030
36135028
36135027
36135025
35788780

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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	5.38	-35.73	2	4	1	46	255.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.19	-7.25	1	4	0	42	254.374	2	↓ MOL2 SDF SMILES Flexibase

42451899

Analogs

36135030
36135028
36135027
36135025
35788780

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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	4.85	-35.76	2	4	1	46	255.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.67	-6.54	1	4	0	42	254.374	2	↓ MOL2 SDF SMILES Flexibase

42451901

Analogs

36135030
36135028
36135027
36135025
35788780

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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	4.81	-35.37	2	4	1	46	255.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	3.64	-6.49	1	4	0	42	254.374	2	↓ MOL2 SDF SMILES Flexibase

42451903

Analogs

36135030
36135028
36135027
36135025
35788780

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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	5.4	-35.61	2	4	1	46	255.382	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.2	-7.1	1	4	0	42	254.374	2	↓ MOL2 SDF SMILES Flexibase

42462979

Analogs

35776662
35776665
35776668
35776671
35777890

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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)	1.00	3.41	-36.84	2	4	1	46	227.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.22	-6.98	1	4	0	42	226.32	1	↓ MOL2 SDF SMILES Flexibase

42462980

Analogs

35776662
35776665
35776668
35776671
35777890

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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)	1.00	3.47	-36.9	2	4	1	46	227.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	2.23	-6.34	1	4	0	42	226.32	1	↓ MOL2 SDF SMILES Flexibase

42463118

Analogs

35777890
35777893
35777895
35777898
35776662

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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)	1.33	4.16	-34.97	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.99	-6.73	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

42463119

Analogs

35777890
35777893
35777895
35777898
35776662

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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)	1.33	3.69	-37.68	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.58	-6.5	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

42463120

Analogs

35777890
35777893
35777895
35777898
35776662

Draw Identity 99% 90% 80% 70%

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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)	1.33	3.69	-37.92	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	2.57	-5.48	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

42463121

Analogs

35777890
35777893
35777895
35777898
35776662

Draw Identity 99% 90% 80% 70%

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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)	1.33	4.15	-35.39	2	4	1	46	241.355	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	3.01	-6.07	1	4	0	42	240.347	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48298
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 = 48298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48298&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": "48298"        

    });
</script>

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