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ZINC Item

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36097598

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)	1.95	6.79	-36.01	2	5	1	60	308.398	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.68	-8.2	1	5	0	59	307.39	9	↓ MOL2 SDF SMILES Flexibase

36097600

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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)	1.95	6.57	-36.07	2	5	1	60	308.398	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	4.39	-8.09	1	5	0	59	307.39	9	↓ MOL2 SDF SMILES Flexibase

36097608

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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	7.16	-34.42	2	4	1	51	278.372	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	5.15	-8.88	1	4	0	50	277.364	8	↓ MOL2 SDF SMILES Flexibase

36097610

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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	7.47	-34.2	2	4	1	51	278.372	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	4.85	-8.37	1	4	0	50	277.364	8	↓ MOL2 SDF SMILES Flexibase

36097616

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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)	2.34	7.53	-35.87	2	5	1	60	322.425	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.43	-8.06	1	5	0	59	321.417	10	↓ MOL2 SDF SMILES Flexibase

36097618

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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)	2.34	7.32	-36.09	2	5	1	60	322.425	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.15	-7.97	1	5	0	59	321.417	10	↓ MOL2 SDF SMILES Flexibase

36097624

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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	6.38	-34.04	2	4	1	51	264.345	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.24	-6.2	1	4	0	50	263.337	7	↓ MOL2 SDF SMILES Flexibase

36097626

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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	6.69	-33.82	2	4	1	51	264.345	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.46	-6.26	1	4	0	50	263.337	7	↓ MOL2 SDF SMILES Flexibase

36097628

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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)	2.65	7.97	-35.04	2	4	1	51	290.383	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.86	-6.38	1	4	0	50	289.375	9	↓ MOL2 SDF SMILES Flexibase

36097630

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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)	2.65	7.73	-35.19	2	4	1	51	290.383	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	5.55	-6.45	1	4	0	50	289.375	9	↓ MOL2 SDF SMILES Flexibase

36097632

Analogs

8320266

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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)	1.61	5.87	-30.19	2	4	1	51	250.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	3.56	-5.33	1	4	0	50	249.31	6	↓ MOL2 SDF SMILES Flexibase

36097634

Analogs

8320266

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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)	1.61	5.57	-33.54	2	4	1	51	250.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	3.49	-6.31	1	4	0	50	249.31	6	↓ MOL2 SDF SMILES Flexibase

36097636

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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	7.17	-35.88	2	5	1	60	322.425	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.07	-8.15	1	5	0	59	321.417	9	↓ MOL2 SDF SMILES Flexibase

36097638

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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	6.95	-36	2	5	1	60	322.425	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	4.79	-8.01	1	5	0	59	321.417	9	↓ MOL2 SDF SMILES Flexibase

36097639

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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)	1.86	6.61	-36.66	2	5	1	60	306.382	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.51	-8.57	1	5	0	59	305.374	10	↓ MOL2 SDF SMILES Flexibase

36097641

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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)	1.86	6.4	-36.84	2	5	1	60	306.382	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.22	-8.52	1	5	0	59	305.374	10	↓ MOL2 SDF SMILES Flexibase

36103200

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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)	2.45	6.31	-34.94	2	4	1	51	264.345	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	4.24	-6.25	1	4	0	50	263.337	8	↓ MOL2 SDF SMILES Flexibase

36103201

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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)	2.45	6.65	-34.45	2	4	1	51	264.345	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	4.04	-8.04	1	4	0	50	263.337	8	↓ MOL2 SDF SMILES Flexibase

36103206

Analogs

37849229
37849230
37849231
37849232
37849233

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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)	2.12	6.5	-36.36	2	5	1	60	308.398	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.37	-7.78	1	5	0	59	307.39	10	↓ MOL2 SDF SMILES Flexibase

36103208

Analogs

37849229
37849230
37849231
37849232
37849233

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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)	2.12	6.78	-36.13	2	5	1	60	308.398	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.19	-10.1	1	5	0	59	307.39	10	↓ MOL2 SDF SMILES Flexibase

36103214

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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)	2.43	6.87	-35.76	2	4	1	51	276.356	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.8	-6.53	1	4	0	50	275.348	9	↓ MOL2 SDF SMILES Flexibase

36103216

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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)	2.43	7.22	-35.28	2	4	1	51	276.356	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.6	-8.22	1	4	0	50	275.348	9	↓ MOL2 SDF SMILES Flexibase

36103217

Analogs

37849215
37849216

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.13	-36.26	2	5	1	60	308.398	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	3.35	-7.76	1	5	0	59	307.39	9	↓ MOL2 SDF SMILES Flexibase

36103219

Analogs

37849215
37849216

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.42	-36.25	2	5	1	60	308.398	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	3.82	-6.77	1	5	0	59	307.39	9	↓ MOL2 SDF SMILES Flexibase

36103221

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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)	1.64	5.58	-37.06	2	5	1	60	292.355	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	2.79	-8.16	1	5	0	59	291.347	10	↓ MOL2 SDF SMILES Flexibase

36103223

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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)	1.64	5.86	-36.96	2	5	1	60	292.355	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.26	-7.22	1	5	0	59	291.347	10	↓ MOL2 SDF SMILES Flexibase

36103225

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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)	1.15	5.54	-39.54	2	5	1	60	290.339	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	2.76	-10.21	1	5	0	59	289.331	9	↓ MOL2 SDF SMILES Flexibase

36103227

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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)	1.15	5.83	-39.39	2	5	1	60	290.339	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	3.23	-9.21	1	5	0	59	289.331	9	↓ MOL2 SDF SMILES Flexibase

36115489

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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)	2.32	7.4	-32.95	2	4	1	51	276.356	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.61	-5.38	1	4	0	50	275.348	7	↓ MOL2 SDF SMILES Flexibase

36115490

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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)	2.32	8.16	-37.93	2	4	1	51	276.356	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.46	-6.44	1	4	0	50	275.348	7	↓ MOL2 SDF SMILES Flexibase

53420654

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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)	1.64	6.37	-33.65	1	4	1	40	236.291	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.28	-5.93	0	4	0	39	235.283	7	↓ MOL2 SDF SMILES Flexibase

36145476

Analogs

36150629

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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)	1.71	5	-8.35	0	6	0	65	293.319	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	7.15	-41	1	6	1	66	294.327	9	↓ MOL2 SDF SMILES Flexibase

36148679

Analogs

36202425

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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	5.33	-36.51	2	5	1	60	294.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	3.15	-9.12	1	5	0	59	293.363	8	↓ MOL2 SDF SMILES Flexibase

36150485

Analogs

36150644
16850039
20058184

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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)	2.40	6.22	-9.23	0	5	0	56	277.32	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	8.04	-43.25	1	5	1	57	278.328	7	↓ MOL2 SDF SMILES Flexibase

36150629

Analogs

36145476

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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)	1.93	5.82	-10.01	0	6	0	65	307.346	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8	-41.87	1	6	1	66	308.354	9	↓ MOL2 SDF SMILES Flexibase

36150644

Analogs

36150485
16850039
20058184

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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)	2.62	8.97	-43.14	1	5	1	57	292.355	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.88	-8.63	0	5	0	56	291.347	7	↓ MOL2 SDF SMILES Flexibase

36154578

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)	4.84	9.24	-35.88	2	4	1	51	334.48	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	7.18	-5.3	1	4	0	50	333.472	10	↓ MOL2 SDF SMILES Flexibase

36154580

Analogs

36202647
35745218

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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)	4.35	8.75	-38.43	2	4	1	51	330.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	6.63	-6.27	1	4	0	50	329.44	8	↓ MOL2 SDF SMILES Flexibase

36154583

Analogs

36202589

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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)	4.81	10.35	-37.6	2	4	1	51	358.502	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	8.42	-5.85	1	4	0	50	357.494	12	↓ MOL2 SDF SMILES Flexibase

36157217

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)	3.10	8.04	-36	2	5	1	60	346.447	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	5.18	-6.35	1	5	0	59	345.439	12	↓ MOL2 SDF SMILES Flexibase

36157219

Analogs

36202647

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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)	3.66	7.81	-37.05	2	5	1	60	346.447	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	5.9	-8.08	1	5	0	59	345.439	10	↓ MOL2 SDF SMILES Flexibase

54714190

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)	2.33	7.55	-10.11	0	4	0	47	281.739	6	↓ MOL2 SDF SMILES Flexibase

54714191

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)	2.33	7.69	-10.5	0	4	0	47	281.739	6	↓ MOL2 SDF SMILES Flexibase

61294068

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)	1.06	6.73	-44.59	2	5	1	63	277.344	8	↓ MOL2 SDF SMILES Flexibase

61294070

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)	1.95	7.1	-38.16	2	5	1	63	291.371	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	5.84	-11.33	1	5	0	59	290.363	7	↓ MOL2 SDF SMILES Flexibase

61316890

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)	1.57	6.75	-39.67	2	5	1	63	277.344	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	6.8	-9.57	1	5	0	59	276.336	6	↓ MOL2 SDF SMILES Flexibase

61490135

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)	2.58	7.94	-10.54	0	4	0	47	326.19	6	↓ MOL2 SDF SMILES Flexibase

61490136

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)	2.58	7.91	-10.72	0	4	0	47	326.19	6	↓ MOL2 SDF SMILES Flexibase

52455694

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)	1.36	4.52	-42.87	2	4	1	46	249.334	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	6.88	-108.17	3	4	2	47	250.342	6	↓ MOL2 SDF SMILES Flexibase

52455695

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)	1.74	5.39	-41.69	2	4	1	46	263.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.73	-108.33	3	4	2	47	264.369	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45270
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 = 45270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45270&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": "45270"        

    });
</script>

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