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ZINC Item

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68904954

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.16	-37.05	3	2	1	37	198.33	4	↓ MOL2 SDF SMILES Flexibase

68904960

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.18	-37.15	3	2	1	37	198.33	4	↓ MOL2 SDF SMILES Flexibase

68904966

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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)	3.73	7.51	-33.41	2	2	1	26	226.384	6	↓ MOL2 SDF SMILES Flexibase

68904970

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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)	3.73	7.48	-33.01	2	2	1	26	226.384	6	↓ MOL2 SDF SMILES Flexibase

68904975

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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)	3.35	6.79	-33.75	2	2	1	26	212.357	5	↓ MOL2 SDF SMILES Flexibase

68904981

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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)	3.35	7.11	-34.35	2	2	1	26	212.357	5	↓ MOL2 SDF SMILES Flexibase

68907180

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	5.01	-6.74	2	3	0	59	222.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	5.38	-45.56	3	3	1	61	223.34	4	↓ MOL2 SDF SMILES Flexibase

68907185

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	5.07	-6.24	2	3	0	59	222.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	5.35	-46.49	3	3	1	61	223.34	4	↓ MOL2 SDF SMILES Flexibase

68911223

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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)	2.93	4.51	-3.28	1	2	0	29	198.306	4	↓ MOL2 SDF SMILES Flexibase

68911225

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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)	2.93	4.51	-3.25	1	2	0	29	198.306	4	↓ MOL2 SDF SMILES Flexibase

69085208

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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)	4.23	8.47	-34.01	2	2	1	26	240.411	7	↓ MOL2 SDF SMILES Flexibase

69085210

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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)	4.23	8.23	-33.7	2	2	1	26	240.411	7	↓ MOL2 SDF SMILES Flexibase

69088390

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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)	3.21	5.18	-6.24	1	3	0	45	236.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.35	-46.69	2	3	1	50	237.367	5	↓ MOL2 SDF SMILES Flexibase

69088395

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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)	3.21	5.21	-6.43	1	3	0	45	236.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	6.36	-46.98	2	3	1	50	237.367	5	↓ MOL2 SDF SMILES Flexibase

69088397

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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)	3.58	6.83	-4.84	1	3	0	45	250.386	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	7.54	-44.94	2	3	1	50	251.394	6	↓ MOL2 SDF SMILES Flexibase

69088401

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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)	3.58	6.68	-6.63	1	3	0	45	250.386	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	7.54	-45.22	2	3	1	50	251.394	6	↓ MOL2 SDF SMILES Flexibase

69088410

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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)	4.08	7.58	-4.83	1	3	0	45	264.413	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	8.3	-45.94	2	3	1	50	265.421	7	↓ MOL2 SDF SMILES Flexibase

69088414

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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)	4.08	7.43	-6.67	1	3	0	45	264.413	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	8.3	-46.26	2	3	1	50	265.421	7	↓ MOL2 SDF SMILES Flexibase

69088425

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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)	3.88	7.4	-4.63	1	3	0	45	264.413	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.81	-44.07	2	3	1	50	265.421	6	↓ MOL2 SDF SMILES Flexibase

69088430

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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)	3.88	7.31	-6.76	1	3	0	45	264.413	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	7.74	-44.46	2	3	1	50	265.421	6	↓ MOL2 SDF SMILES Flexibase

69194434

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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)	4.16	7.93	-6.15	1	4	0	48	297.439	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.94	-40.32	2	4	1	52	298.447	9	↓ MOL2 SDF SMILES Flexibase

69194437

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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)	4.16	8.22	-5.15	1	4	0	48	297.439	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	8.76	-40.14	2	4	1	52	298.447	9	↓ MOL2 SDF SMILES Flexibase

69194439

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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)	3.03	5.12	-45.72	4	4	1	69	283.436	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	3.84	-8.07	3	4	0	64	282.428	8	↓ MOL2 SDF SMILES Flexibase

69194441

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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)	3.03	4.93	-45.76	4	4	1	69	283.436	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	3.7	-7.15	3	4	0	64	282.428	8	↓ MOL2 SDF SMILES Flexibase

69194443

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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	8.62	-35.47	2	4	0	66	269.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	7.69	-51.65	1	4	-1	61	268.377	7	↓ MOL2 SDF SMILES Flexibase

69194444

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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	8.61	-34.86	2	4	0	66	269.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	7.93	-47.98	1	4	-1	61	268.377	7	↓ MOL2 SDF SMILES Flexibase

69194452

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	5.22	-43.38	4	4	1	69	283.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	3.8	-5.7	3	4	0	64	282.428	7	↓ MOL2 SDF SMILES Flexibase

69194453

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	5.06	-43.33	4	4	1	69	283.436	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	3.57	-7.18	3	4	0	64	282.428	7	↓ MOL2 SDF SMILES Flexibase

69194455

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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	2.04	-45.62	5	4	1	80	241.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	1.62	-5.66	4	4	0	78	240.347	5	↓ MOL2 SDF SMILES Flexibase

69194456

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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	2.14	-45.85	5	4	1	80	241.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	1.81	-6.39	4	4	0	78	240.347	5	↓ MOL2 SDF SMILES Flexibase

69194458

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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)	3.66	7.31	-3.43	1	4	0	48	283.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	8.18	-39.62	2	4	1	52	284.42	8	↓ MOL2 SDF SMILES Flexibase

69194459

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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)	3.66	7.48	-3.74	1	4	0	48	283.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	8	-39.52	2	4	1	52	284.42	8	↓ MOL2 SDF SMILES Flexibase

69194461

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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)	2.15	3.23	-48.6	4	4	1	69	255.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.22	-8.66	3	4	0	64	254.374	6	↓ MOL2 SDF SMILES Flexibase

69194463

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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)	2.15	3.26	-48.46	4	4	1	69	255.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	2.08	-7.7	3	4	0	64	254.374	6	↓ MOL2 SDF SMILES Flexibase

69194467

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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	8.97	-35.6	2	4	0	66	283.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	7.96	-48.66	1	4	-1	61	282.404	7	↓ MOL2 SDF SMILES Flexibase

69194469

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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	8.7	-32.36	2	4	0	66	283.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	7.95	-48.61	1	4	-1	61	282.404	7	↓ MOL2 SDF SMILES Flexibase

69194471

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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)	0.31	5.79	-38.95	3	4	0	77	241.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	5.47	-51.67	2	4	-1	75	240.323	5	↓ MOL2 SDF SMILES Flexibase

69194474

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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)	0.31	5.8	-38.35	3	4	0	77	241.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	5.57	-50.73	2	4	-1	75	240.323	5	↓ MOL2 SDF SMILES Flexibase

69194476

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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)	2.53	4.35	-44.94	4	4	1	69	269.409	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.08	-8.16	3	4	0	64	268.401	7	↓ MOL2 SDF SMILES Flexibase

69194479

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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)	2.53	4.17	-44.97	4	4	1	69	269.409	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	2.94	-7.27	3	4	0	64	268.401	7	↓ MOL2 SDF SMILES Flexibase

69194484

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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)	3.66	7.41	-3.39	1	4	0	48	283.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	8.6	-33.49	2	4	1	52	284.42	8	↓ MOL2 SDF SMILES Flexibase

69194487

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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)	3.66	7.45	-3.75	1	4	0	48	283.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	8.58	-34.04	2	4	1	52	284.42	8	↓ MOL2 SDF SMILES Flexibase

69194490

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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	8.06	-38.73	2	4	0	66	255.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	6.8	-51.01	1	4	-1	61	254.35	6	↓ MOL2 SDF SMILES Flexibase

69194492

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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	8.04	-38.2	2	4	0	66	255.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	7.04	-47.32	1	4	-1	61	254.35	6	↓ MOL2 SDF SMILES Flexibase

69194494

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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)	3.96	7.54	-3.31	1	4	0	48	297.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.68	-38.36	2	4	1	52	298.447	8	↓ MOL2 SDF SMILES Flexibase

69194497

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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)	3.96	7.46	-3.55	1	4	0	48	297.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.49	-38.14	2	4	1	52	298.447	8	↓ MOL2 SDF SMILES Flexibase

69194499

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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)	2.91	5.56	-3.97	2	4	0	62	255.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.86	-38.32	3	4	1	63	256.366	6	↓ MOL2 SDF SMILES Flexibase

69194502

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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)	2.91	5.55	-3.57	2	4	0	62	255.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.83	-38.83	3	4	1	63	256.366	6	↓ MOL2 SDF SMILES Flexibase

69194504

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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	9.37	-33.76	2	4	0	66	283.412	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	8.01	-46.83	1	4	-1	61	282.404	8	↓ MOL2 SDF SMILES Flexibase

69194506

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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	9.21	-33.25	2	4	0	66	283.412	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	7.88	-49.22	1	4	-1	61	282.404	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 250644
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 = 250644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=250644&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": "250644"        

    });
</script>

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