ZINC 12

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ZINC Item

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12398998

Analogs

36615039

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-aminoethyl)-3-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide N-(2-aminoethyl)-3-[(4-chloro-3,…

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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)	-0.87	-5.88	-59.04	4	8	1	113	299.742	5	↓ MOL2 SDF SMILES Flexibase

36868081

Analogs

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Popular Name: 3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(5-methyl-1,2,4-…

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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	2.34	-15.9	0	6	0	74	220.232	3	↓ MOL2 SDF SMILES Flexibase

36868082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazole-4-carbaldehyde 3,5-dimethyl-1-(1,2,4-oxadiazol-…

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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)	0.00	1.59	-16.59	0	6	0	74	206.205	3	↓ MOL2 SDF SMILES Flexibase

36868234

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(5-methyl-1,2,4…

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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)	-0.23	-0.22	-14.48	1	6	0	77	222.248	3	↓ MOL2 SDF SMILES Flexibase

36868235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methanol [3,5-dimethyl-1-(1,2,4-oxadiazol…

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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)	-0.45	-0.96	-14.96	1	6	0	77	208.221	3	↓ MOL2 SDF SMILES Flexibase

36868370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(5-methyl-1,2,4…

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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)	-0.38	0.5	-52.41	3	6	1	84	222.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.1	-11.79	2	6	0	83	221.264	3	↓ MOL2 SDF SMILES Flexibase

36868371

Analogs

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Popular Name: [3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methanamine [3,5-dimethyl-1-(1,2,4-oxadiazol…

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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)	-0.60	-0.25	-52.91	3	6	1	84	208.245	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.60	-0.65	-12.28	2	6	0	83	207.237	3	↓ MOL2 SDF SMILES Flexibase

36868499

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(5-methyl-1,2…

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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)	-0.01	2.37	-47.07	2	6	1	73	236.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	0.92	-11.23	1	6	0	69	235.291	4	↓ MOL2 SDF SMILES Flexibase

36868500

Analogs

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Popular Name: 1-[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-(1,2,4-oxadiaz…

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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)	-0.23	1.63	-47.6	2	6	1	73	222.272	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.23	0.17	-11.76	1	6	0	69	221.264	4	↓ MOL2 SDF SMILES Flexibase

36868608

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(5-methyl-1,…

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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)	0.37	3.28	-43.79	2	6	1	73	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	1.91	-10.02	1	6	0	69	249.318	5	↓ MOL2 SDF SMILES Flexibase

36868609

Analogs

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Popular Name: N-[[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-(1,2,4-oxadia…

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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)	0.15	2.53	-44.49	2	6	1	73	236.299	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	1.16	-10.49	1	6	0	69	235.291	5	↓ MOL2 SDF SMILES Flexibase

36868701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(5-methyl-1,…

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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)	0.87	4.03	-44.5	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.68	-9.92	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

36868702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-(1,2,4-oxadia…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	3.29	-45.18	2	6	1	73	250.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	1.93	-10.31	1	6	0	69	249.318	6	↓ MOL2 SDF SMILES Flexibase

36868792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(5-methyl-1,…

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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	3.76	-44.67	2	6	1	73	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.54	-10.91	1	6	0	69	263.345	5	↓ MOL2 SDF SMILES Flexibase

36868793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-(1,2,4-oxadia…

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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)	0.44	3.01	-45.23	2	6	1	73	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	1.81	-11.34	1	6	0	69	249.318	5	↓ MOL2 SDF SMILES Flexibase

16579078

Analogs

36615039

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-isopropyl-1,2,4-oxadiazole-5-carboxamide 3-[(4-bromo-3,5-dimethyl-pyrazol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.13	2.46	-11.64	1	7	0	86	342.197	4	↓ MOL2 SDF SMILES Flexibase

69760120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]-5-methyl-1,2,4-oxadiazole 3-[(4-chloro-3-nitro-pyrazol-1-y…

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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)	0.75	3.66	-15.93	0	8	0	103	243.61	3	↓ MOL2 SDF SMILES Flexibase

69760136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]-1,2,4-oxadiazole 3-[(4-chloro-3-nitro-pyrazol-1-y…

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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)	0.53	2.92	-18.02	0	8	0	103	229.583	3	↓ MOL2 SDF SMILES Flexibase

67098646

Analogs

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Popular Name: N-ethyl-N,3,5-trimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonamide N-ethyl-N,3,5-trimethyl-1-[(5-pr…

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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)	1.20	3.01	-13.84	0	8	0	94	341.437	7	↓ MOL2 SDF SMILES Flexibase

49335363

Analogs

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Popular Name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxylic 1-[(5-ethyl-1,2,4-oxadiazol-3-yl…

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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)	0.14	2.87	-52.08	0	7	-1	97	221.196	4	↓ MOL2 SDF SMILES Flexibase

49335366

Analogs

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Popular Name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazole-4-carboxylic 1-[(5-ethyl-1,2,4-oxadiazol-3-yl…

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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)	0.58	3.8	-51.74	0	7	-1	97	249.25	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	4.02	-39.86	1	7	0	98	250.258	4	↓ MOL2 SDF SMILES Flexibase

49335372

Analogs

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Popular Name: 2-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]acetic 2-[1-[(5-ethyl-1,2,4-oxadiazol-3…

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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)	0.43	4.56	-53.53	0	7	-1	97	263.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	4.76	-41.33	1	7	0	98	264.285	5	↓ MOL2 SDF SMILES Flexibase

49335652

Analogs

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Popular Name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-ethyl-1,2,4-oxadiazol-3-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	3.09	-15.13	0	6	0	74	234.259	4	↓ MOL2 SDF SMILES Flexibase

49335655

Analogs

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Popular Name: [1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-ethyl-1,2,4-oxadiazol-3-y…

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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)	0.34	0.54	-13.75	1	6	0	77	236.275	4	↓ MOL2 SDF SMILES Flexibase

49335657

Analogs

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Popular Name: [1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-ethyl-1,2,4-oxadiazol-3-y…

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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	1.26	-51.86	3	6	1	84	236.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.85	-11.45	2	6	0	83	235.291	4	↓ MOL2 SDF SMILES Flexibase

49335661

Analogs

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Popular Name: 1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-ethyl-1,2,4-oxadiazol-3…

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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)	0.56	3.13	-46.44	2	6	1	73	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	1.68	-10.96	1	6	0	69	249.318	5	↓ MOL2 SDF SMILES Flexibase

49335663

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-ethyl-1,2,4-oxadiazol-…

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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)	0.94	3.99	-45.61	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.61	-10.75	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

49335667

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-ethyl-1,2,4-oxadiazol-…

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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)	1.44	4.79	-43.87	2	6	1	73	278.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.43	-9.49	1	6	0	69	277.372	7	↓ MOL2 SDF SMILES Flexibase

49335670

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-ethyl-1,2,4-oxadiazol-…

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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)	1.24	4.51	-43.86	2	6	1	73	278.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.29	-10.63	1	6	0	69	277.372	6	↓ MOL2 SDF SMILES Flexibase

49335856

Analogs

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Popular Name: 3-[(4-bromopyrazol-1-yl)methyl]-5-ethyl-1,2,4-oxadiazole 3-[(4-bromopyrazol-1-yl)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)	1.37	2.86	-9.79	0	5	0	57	257.091	3	↓ MOL2 SDF SMILES Flexibase

49335859

Analogs

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Popular Name: 3-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-5-ethyl-1,2,4-oxadiazole 3-[(4-bromo-3-nitro-pyrazol-1-yl…

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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)	1.46	4.49	-15.04	0	8	0	103	302.088	4	↓ MOL2 SDF SMILES Flexibase

49336560

Analogs

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Popular Name: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxylic 1-[(5-isopropyl-1,2,4-oxadiazol-…

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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)	0.62	3.47	-52.01	0	7	-1	97	235.223	4	↓ MOL2 SDF SMILES Flexibase

49336563

Analogs

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Popular Name: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazole-4-carboxylic 1-[(5-isopropyl-1,2,4-oxadiazol-…

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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	4.41	-51.73	0	7	-1	97	263.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	4.55	-38.48	1	7	0	98	264.285	4	↓ MOL2 SDF SMILES Flexibase

49336569

Analogs

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Popular Name: 2-[1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]acetic 2-[1-[(5-isopropyl-1,2,4-oxadiaz…

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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)	0.92	5.17	-53.85	0	7	-1	97	277.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.3	-44.11	1	7	0	98	278.312	5	↓ MOL2 SDF SMILES Flexibase

49336803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-isopropyl-1,2,4-oxadiazol-…

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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)	1.28	3.7	-14.75	0	6	0	74	248.286	4	↓ MOL2 SDF SMILES Flexibase

49336806

Analogs

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Popular Name: [1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-isopropyl-1,2,4-oxadiazol…

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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)	0.83	1.15	-13.47	1	6	0	77	250.302	4	↓ MOL2 SDF SMILES Flexibase

49336809

Analogs

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Popular Name: [1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-isopropyl-1,2,4-oxadiazol…

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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)	0.68	1.86	-51.35	3	6	1	84	250.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.46	-10.71	2	6	0	83	249.318	4	↓ MOL2 SDF SMILES Flexibase

49336812

Analogs

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Popular Name: 1-[1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-isopropyl-1,2,4-oxadiaz…

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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)	1.05	3.74	-46.03	2	6	1	73	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.28	-10.28	1	6	0	69	263.345	5	↓ MOL2 SDF SMILES Flexibase

49336815

Analogs

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Popular Name: N-[[1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-isopropyl-1,2,4-oxadia…

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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)	1.43	4.64	-42.76	2	6	1	73	278.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.27	-9.09	1	6	0	69	277.372	6	↓ MOL2 SDF SMILES Flexibase

49336818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-isopropyl-1,2,4-oxadia…

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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	5.4	-43.48	2	6	1	73	292.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	4.04	-8.94	1	6	0	69	291.399	7	↓ MOL2 SDF SMILES Flexibase

49336821

Analogs

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Popular Name: N-[[1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-isopropyl-1,2,4-oxadia…

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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)	1.72	5.12	-43.42	2	6	1	73	292.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.9	-9.8	1	6	0	69	291.399	6	↓ MOL2 SDF SMILES Flexibase

49336934

Analogs

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Popular Name: 3-[(4-bromopyrazol-1-yl)methyl]-5-isopropyl-1,2,4-oxadiazole 3-[(4-bromopyrazol-1-yl)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)	1.86	3.47	-9.5	0	5	0	57	271.118	3	↓ MOL2 SDF SMILES Flexibase

49336937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-5-isopropyl-1,2,4-oxadiazole 3-[(4-bromo-3-nitro-pyrazol-1-yl…

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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)	1.94	5.1	-14.84	0	8	0	103	316.115	4	↓ MOL2 SDF SMILES Flexibase

49339805

Analogs

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Popular Name: 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxylic 1-[(5-propyl-1,2,4-oxadiazol-3-y…

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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)	0.64	3.64	-51.54	0	7	-1	97	235.223	5	↓ MOL2 SDF SMILES Flexibase

49339807

Analogs

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Popular Name: 3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxylic 3,5-dimethyl-1-[(5-propyl-1,2,4-…

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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)	1.08	4.57	-51.23	0	7	-1	97	263.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	4.79	-39.52	1	7	0	98	264.285	5	↓ MOL2 SDF SMILES Flexibase

49339811

Analogs

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Popular Name: 2-[3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]acetic 2-[3,5-dimethyl-1-[(5-propyl-1,2…

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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)	0.93	5.33	-52.95	0	7	-1	97	277.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	5.53	-40.99	1	7	0	98	278.312	6	↓ MOL2 SDF SMILES Flexibase

49344083

Analogs

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Popular Name: 3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(5-propyl-1,2,4-…

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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)	1.30	3.86	-14.64	0	6	0	74	248.286	5	↓ MOL2 SDF SMILES Flexibase

49344086

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(5-propyl-1,2,4…

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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)	0.85	1.31	-13.2	1	6	0	77	250.302	5	↓ MOL2 SDF SMILES Flexibase

49344089

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(5-propyl-1,2,4…

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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	2.03	-51.47	3	6	1	84	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	1.62	-10.51	2	6	0	83	249.318	5	↓ MOL2 SDF SMILES Flexibase

49344091

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(5-propyl-1,2…

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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	3.9	-46.13	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.45	-10.45	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

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