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)	-1.49	0.58	-54.04	4	6	1	88	276.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.49	0.17	-10.19	3	6	0	86	275.308	3	↓ MOL2 SDF SMILES Flexibase

49629566

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[[(2S)-…

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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)	-1.49	0.64	-53.99	4	6	1	88	276.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.49	0.23	-10.05	3	6	0	86	275.308	3	↓ MOL2 SDF SMILES Flexibase

6878845

Analogs

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Popular Name: tetramethylBLAH tetramethylBLAH

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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	-8.53	-15.67	0	12	0	118	386.408	0	↓ MOL2 SDF SMILES Flexibase

61700840

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2R)-1,4-dioxan-2-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)	1.76	4.66	-9.38	1	6	0	76	252.27	4	↓ MOL2 SDF SMILES Flexibase

61700841

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-3-nitro-aniline N-[[(2S)-1,4-dioxan-2-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)	1.76	4.71	-9.31	1	6	0	76	252.27	4	↓ MOL2 SDF SMILES Flexibase

61701452

Analogs

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Popular Name: N1-[[(2R)-1,4-dioxan-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2R)-1,4-dioxan-2-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)	1.28	1.97	-5.33	3	4	0	57	222.288	3	↓ MOL2 SDF SMILES Flexibase

61701453

Analogs

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Popular Name: N1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-benzene-1,3-diamine N1-[[(2S)-1,4-dioxan-2-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)	1.28	2.02	-5.28	3	4	0	57	222.288	3	↓ MOL2 SDF SMILES Flexibase

40233664

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[[(2R)-1,4-dioxan-2-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)	0.47	0.8	-11.18	2	5	0	68	281.333	3	↓ MOL2 SDF SMILES Flexibase

40233666

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[[(2S)-1,4-dioxan-2-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)	0.47	0.87	-11.1	2	5	0	68	281.333	3	↓ MOL2 SDF SMILES Flexibase

40233667

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[[(2R)-1,4-dioxan-2-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)	0.74	1.58	-9.38	2	5	0	68	295.36	4	↓ MOL2 SDF SMILES Flexibase

40233669

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[[(2S)-1,4-dioxan-2-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)	0.74	1.65	-9.33	2	5	0	68	295.36	4	↓ MOL2 SDF SMILES Flexibase

50245591

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	-1.40	0.88	-57.85	3	5	1	66	215.273	2	↓ MOL2 SDF SMILES Flexibase

50245592

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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)	-1.40	0.87	-61.08	3	5	1	66	215.273	2	↓ MOL2 SDF SMILES Flexibase

50245593

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	-1.40	0.82	-61.29	3	5	1	66	215.273	2	↓ MOL2 SDF SMILES Flexibase

50245594

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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)	-1.40	0.85	-57.96	3	5	1	66	215.273	2	↓ MOL2 SDF SMILES Flexibase

50662515

Analogs

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Popular Name: 4-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 4-amino-N-[[(2R)-1,4-dioxan-2-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)	-0.40	0.15	-15.68	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662518

Analogs

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Popular Name: 4-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 4-amino-N-[[(2S)-1,4-dioxan-2-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)	-0.40	0.14	-16.13	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662521

Analogs

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Popular Name: 2-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-nitro-benzenesulfonamide 2-amino-N-[[(2R)-1,4-dioxan-2-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)	0.00	-0.24	-14.41	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662524

Analogs

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Popular Name: 2-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-nitro-benzenesulfonamide 2-amino-N-[[(2S)-1,4-dioxan-2-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)	0.00	-0.25	-16.59	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662527

Analogs

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Popular Name: 2-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-nitro-benzenesulfonamide 2-amino-N-[[(2R)-1,4-dioxan-2-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)	0.00	-0.29	-11.41	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662530

Analogs

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Popular Name: 2-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-nitro-benzenesulfonamide 2-amino-N-[[(2S)-1,4-dioxan-2-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)	0.00	-0.3	-12.68	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase

50662531

Analogs

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Popular Name: 5-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 5-amino-N-[[(2R)-1,4-dioxan-2-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)	-0.40	0.16	-16.49	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-0.16	-54.81	2	9	-1	139	316.315	5	↓ MOL2 SDF SMILES Flexibase

50662534

Analogs

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Popular Name: 5-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 5-amino-N-[[(2S)-1,4-dioxan-2-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)	-0.40	0.14	-16.94	3	9	0	136	317.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.40	-0.14	-54.77	2	9	-1	139	316.315	5	↓ MOL2 SDF SMILES Flexibase

50662537

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(ethylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.87	0.36	-10.61	2	6	0	77	300.38	6	↓ MOL2 SDF SMILES Flexibase

50662540

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(ethylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.87	0.35	-11.69	2	6	0	77	300.38	6	↓ MOL2 SDF SMILES Flexibase

50662543

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(propylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-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	1.11	-10.44	2	6	0	77	314.407	7	↓ MOL2 SDF SMILES Flexibase

50662547

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(propylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-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	1.11	-11.52	2	6	0	77	314.407	7	↓ MOL2 SDF SMILES Flexibase

50662548

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-6-(methylamino)pyridine-3-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	-0.24	-1.39	-11.53	2	7	0	90	287.341	5	↓ MOL2 SDF SMILES Flexibase

50662551

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methylamino)pyridine-3-sulfonamide N-[[(2S)-1,4-dioxan-2-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)	-0.24	-1.4	-12.48	2	7	0	90	287.341	5	↓ MOL2 SDF SMILES Flexibase

50662554

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-6-(ethylamino)pyridine-3-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.14	-0.59	-11	2	7	0	90	301.368	6	↓ MOL2 SDF SMILES Flexibase

50662556

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(ethylamino)pyridine-3-sulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.14	-0.59	-11.97	2	7	0	90	301.368	6	↓ MOL2 SDF SMILES Flexibase

50662558

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-6-(propylamino)pyridine-3-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.64	0.18	-10.71	2	7	0	90	315.395	7	↓ MOL2 SDF SMILES Flexibase

50662561

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(propylamino)pyridine-3-sulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.64	0.17	-11.68	2	7	0	90	315.395	7	↓ MOL2 SDF SMILES Flexibase

50662564

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(methylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.44	0.02	-10.47	2	6	0	77	286.353	5	↓ MOL2 SDF SMILES Flexibase

50662566

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(methylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.44	0.01	-11.88	2	6	0	77	286.353	5	↓ MOL2 SDF SMILES Flexibase

50662569

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(ethylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.82	0.82	-10.22	2	6	0	77	300.38	6	↓ MOL2 SDF SMILES Flexibase

50662571

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(ethylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.82	0.82	-11.65	2	6	0	77	300.38	6	↓ MOL2 SDF SMILES Flexibase

50662574

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(propylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-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)	1.32	1.58	-10.06	2	6	0	77	314.407	7	↓ MOL2 SDF SMILES Flexibase

50662575

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(propylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-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)	1.32	1.56	-11.4	2	6	0	77	314.407	7	↓ MOL2 SDF SMILES Flexibase

50662578

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-6-(methylamino)imidazo[2,1-b]thiazole-5-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	0.00	0.52	-14.07	2	8	0	94	332.407	5	↓ MOL2 SDF SMILES Flexibase

50662581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-6-(methylamino)imidazo[2,1-b]thiazole-5-sulfonamide N-[[(2S)-1,4-dioxan-2-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)	0.00	0.51	-14.32	2	8	0	94	332.407	5	↓ MOL2 SDF SMILES Flexibase

50662583

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(methylamino)pyridine-3-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	-0.46	-0.64	-11.37	2	7	0	90	287.341	5	↓ MOL2 SDF SMILES Flexibase

50662584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(methylamino)pyridine-3-sulfonamide N-[[(2S)-1,4-dioxan-2-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)	-0.46	-0.65	-12.35	2	7	0	90	287.341	5	↓ MOL2 SDF SMILES Flexibase

50662587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(ethylamino)pyridine-3-sulfonamide N-[[(2R)-1,4-dioxan-2-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)	-0.08	0.18	-11.08	2	7	0	90	301.368	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 3294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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