ZINC 12

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	4.03	-53.82	2	6	-1	98	244.23	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	6.65	-9.14	0	2	0	26	176.215	0	↓ MOL2 SDF SMILES Flexibase

35635845

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	6.35	-39	1	4	-1	69	274.058	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.35	-12.82	0	9	0	90	445.527	6	↓ MOL2 SDF SMILES Flexibase

52817970

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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)	2.23	3.44	-9.15	2	4	0	58	280.125	2	↓ MOL2 SDF SMILES Flexibase

71534558

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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)	2.75	7.94	-45.8	0	4	-1	58	229.259	4	↓ MOL2 SDF SMILES Flexibase

71558866

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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)	3.38	8.25	-44.15	0	4	-1	58	243.286	3	↓ MOL2 SDF SMILES Flexibase

71560434

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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	6.23	-45.46	0	5	-1	67	245.258	5	↓ MOL2 SDF SMILES Flexibase

71560541

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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)	2.61	6.28	-45.49	1	5	-1	78	245.258	3	↓ MOL2 SDF SMILES Flexibase

52930702

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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)	2.70	8.48	-11.15	0	7	0	90	329.234	6	↓ MOL2 SDF SMILES Flexibase

71574331

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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)	2.47	5.07	-43.56	1	5	-1	78	251.649	3	↓ MOL2 SDF SMILES Flexibase

52943696

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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)	2.48	5.42	-24.59	3	4	1	54	232.307	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	5.3	-11.1	2	4	0	53	231.299	2	↓ MOL2 SDF SMILES Flexibase

52943697

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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)	2.10	4.85	-25.13	3	4	1	54	218.28	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	4.88	-10.89	2	4	0	53	217.272	2	↓ MOL2 SDF SMILES Flexibase

52943699

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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)	1.47	2.41	-10.94	3	5	0	73	247.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	2.36	-25.54	4	5	1	75	248.306	4	↓ MOL2 SDF SMILES Flexibase

52943700

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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)	2.88	4.71	-9.56	3	4	0	64	231.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	4.9	-25.92	4	4	1	65	232.307	3	↓ MOL2 SDF SMILES Flexibase

52943701

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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)	2.94	6.16	-24.51	3	4	1	54	246.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	5.97	-10.84	2	4	0	53	245.326	3	↓ MOL2 SDF SMILES Flexibase

52943703

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	7.3	-24.74	3	4	1	54	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.04	-10.64	2	4	0	53	273.38	4	↓ MOL2 SDF SMILES Flexibase

71584126

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	9.01	-44.27	0	4	-1	58	257.313	4	↓ MOL2 SDF SMILES Flexibase

71584261

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	8.61	-50.43	1	4	-1	69	257.313	6	↓ MOL2 SDF SMILES Flexibase

71584281

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	8.7	-48.63	1	4	-1	69	257.313	6	↓ MOL2 SDF SMILES Flexibase

71586279

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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)	2.28	6.63	-50.46	1	5	-1	78	259.285	6	↓ MOL2 SDF SMILES Flexibase

71586330

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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)	2.99	6.58	-42.86	1	5	-1	78	259.285	3	↓ MOL2 SDF SMILES Flexibase

71588485

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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)	1.44	4.52	-51.11	1	6	-1	87	261.257	6	↓ MOL2 SDF SMILES Flexibase

19432661

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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)	1.54	4.02	-39.2	3	3	1	52	196.18	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.85	3.47	-6.64	3	3	0	55	195.172	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.46	-7.39	3	3	0	55	195.172	1	↓ MOL2 SDF SMILES Flexibase

53367647

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Popular Name: ethyl ethyl

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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)	2.44	3.23	-10.13	3	7	0	96	353.176	5	↓ MOL2 SDF SMILES Flexibase

71598733

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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)	2.84	5.8	-45.47	1	5	-1	78	265.676	3	↓ MOL2 SDF SMILES Flexibase

36157409

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66111309
6493779
19045430

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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	3.05	-9.3	2	3	0	49	202.257	2	↓ MOL2 SDF SMILES Flexibase

36157413

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66111309
66111318
3847977
12396854
6493779

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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	3.37	-8.65	2	3	0	49	202.257	2	↓ MOL2 SDF SMILES Flexibase

36157421

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66111309
66111318
3847977
6493779
12396854

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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	3.37	-8.6	2	3	0	49	202.257	2	↓ MOL2 SDF SMILES Flexibase

36157539

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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)	1.62	1.11	-9.39	2	4	0	58	204.229	3	↓ MOL2 SDF SMILES Flexibase

36158566

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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)	2.25	2.34	-7.72	2	3	0	49	208.648	2	↓ MOL2 SDF SMILES Flexibase

36158658

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70225495
70460254
36156719
26420148

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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)	1.82	1.94	-8.24	2	3	0	49	210.183	2	↓ MOL2 SDF SMILES Flexibase

36158664

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22164590

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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)	1.82	2.03	-9.67	2	3	0	49	210.183	2	↓ MOL2 SDF SMILES Flexibase

36159375

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66111309
6493779
19045430

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	3.74	-8.5	2	3	0	49	216.284	3	↓ MOL2 SDF SMILES Flexibase

36159403

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66111309
6493779
19045430

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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)	2.87	4.04	-8.54	2	3	0	49	216.284	4	↓ MOL2 SDF SMILES Flexibase

36159417

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66111309
66111318
3847977
6493779
12396854

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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)	2.77	3.66	-8.81	2	3	0	49	216.284	2	↓ MOL2 SDF SMILES Flexibase

36159670

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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	2.05	-9.18	2	4	0	58	218.256	4	↓ MOL2 SDF SMILES Flexibase

36162242

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66111309
6493779
19045430

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	4.14	-8.48	2	3	0	49	230.311	3	↓ MOL2 SDF SMILES Flexibase

36162260

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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)	2.87	4.51	-8.41	2	3	0	49	230.311	4	↓ MOL2 SDF SMILES Flexibase

36163133

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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)	1.61	0.7	-11.88	2	5	0	67	234.255	4	↓ MOL2 SDF SMILES Flexibase

62284954

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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)	2.56	5.27	-8.57	2	5	0	82	286.31	3	↓ MOL2 SDF SMILES Flexibase

36164824

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.69	-42.45	1	4	-1	69	243.286	4	↓ MOL2 SDF SMILES Flexibase

36164827

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.69	-42.45	1	4	-1	69	243.286	4	↓ MOL2 SDF SMILES Flexibase

12538875

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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)	1.91	5.18	-41.53	3	4	1	55	246.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	3.48	-7.64	2	4	0	50	245.326	6	↓ MOL2 SDF SMILES Flexibase

53669910

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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)	2.46	5.47	-14.68	1	5	0	66	307.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	5.46	-12.73	1	5	0	66	307.419	7	↓ MOL2 SDF SMILES Flexibase

53669931

Analogs

40155825

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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)	3.53	7.32	-14.66	1	6	0	69	364.515	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.29	-14.74	1	6	0	69	364.515	10	↓ MOL2 SDF SMILES Flexibase

53670376

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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)	3.38	7.1	-16.3	1	5	0	66	353.463	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	7.09	-14.34	1	5	0	66	353.463	9	↓ MOL2 SDF SMILES Flexibase

53943978

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)	3.51	7.45	-42.2	1	5	-1	78	273.312	6	↓ MOL2 SDF SMILES Flexibase

36964342

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)	1.48	2.82	-8.67	3	4	0	64	217.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	2.94	-27.11	4	4	1	65	218.28	3	↓ MOL2 SDF SMILES Flexibase

36964345

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	0.95	-13.23	3	7	0	92	293.323	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	0.93	-30.41	4	7	1	93	294.331	6	↓ MOL2 SDF SMILES Flexibase

36964357

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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)	0.98	2.94	-16.86	3	8	0	119	278.268	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	3.05	-40.99	4	8	1	120	279.276	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4731
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 = 4731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4731&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": "4731"        

    });
</script>

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