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)	2.96	1.45	-44.67	1	7	1	73	447.559	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	1.59	-111.68	2	7	2	74	448.567	6	↓ MOL2 SDF SMILES Flexibase

11976133

Analogs

11976140
11976145
11976153

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Popular Name: (3R)-N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4 (3R)-N-[(1R)-2-methyl-1-[7-(4,5,…

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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)	1.34	-1.38	-12.58	1	10	0	115	456.547	5	↓ MOL2 SDF SMILES Flexibase

11976140

Analogs

11976145
11976153
11976133

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Popular Name: (3R)-N-[(1S)-2-methyl-1-[7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4 (3R)-N-[(1S)-2-methyl-1-[7-(4,5,…

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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)	1.34	-1.38	-13.64	1	10	0	115	456.547	5	↓ MOL2 SDF SMILES Flexibase

11976145

Analogs

11976153
11976133
11976140

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4 (3S)-N-[(1R)-2-methyl-1-[7-(4,5,…

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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)	1.34	-1.94	-13.14	1	10	0	115	456.547	5	↓ MOL2 SDF SMILES Flexibase

11976153

Analogs

11976133
11976140

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-methyl-1-[7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4 (3S)-N-[(1S)-2-methyl-1-[7-(4,5,…

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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)	1.34	-1.92	-12.96	1	10	0	115	456.547	5	↓ MOL2 SDF SMILES Flexibase

11978820

Analogs

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Popular Name: N-[[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl] N-[[3-methyl-7-(4,5,6,7-tetrahyd…

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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)	2.19	-5.81	-15.86	1	8	0	105	472.592	5	↓ MOL2 SDF SMILES Flexibase

11995896

Analogs

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Popular Name: N-[[3-methyl-7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl] N-[[3-methyl-7-(4,5,6,7-tetrahyd…

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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)	2.30	-4.85	-19.33	1	8	0	105	480.59	6	↓ MOL2 SDF SMILES Flexibase

11995921

Analogs

11995922

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[5-methyl-2-(2-pyridylmethylsulfanyl)pyrimidin-4-yl]-1-piperidyl]-(4,5,6,7-tetrahydro-1,2-be [(3R)-3-[5-methyl-2-(2-pyridylme…

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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)	3.91	-0.92	-13.96	0	7	0	85	449.58	5	↓ MOL2 SDF SMILES Flexibase

11995922

Analogs

11995921

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[5-methyl-2-(2-pyridylmethylsulfanyl)pyrimidin-4-yl]-1-piperidyl]-(4,5,6,7-tetrahydro-1,2-be [(3S)-3-[5-methyl-2-(2-pyridylme…

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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)	3.91	-0.99	-13.95	0	7	0	85	449.58	5	↓ MOL2 SDF SMILES Flexibase

11996307

Analogs

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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)	3.42	0.19	-16.95	2	8	0	111	433.464	7	↓ MOL2 SDF SMILES Flexibase

12004009

Analogs

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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)	2.33	0.15	-17.32	2	10	0	128	451.483	7	↓ MOL2 SDF SMILES Flexibase

20613876

Analogs

20613877
20044902

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Popular Name: [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]met [4-[(4-fluorophenyl)methyl]piper…

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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)	2.96	8.9	-8.81	0	5	0	50	357.429	3	↓ MOL2 SDF SMILES Flexibase

20613877

Analogs

20613876

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]met [4-[(4-fluorophenyl)methyl]piper…

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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)	2.96	8.88	-8.83	0	5	0	50	357.429	3	↓ MOL2 SDF SMILES Flexibase

20614117

Analogs

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Popular Name: [4-[(2-chloro-4-fluoro-phenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methano [4-[(2-chloro-4-fluoro-phenyl)me…

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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)	3.33	8.81	-8.46	0	5	0	50	377.847	3	↓ MOL2 SDF SMILES Flexibase

20614119

Analogs

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Popular Name: [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone [4-[(3-fluorophenyl)methyl]piper…

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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)	2.70	8.1	-8.76	0	5	0	50	343.402	3	↓ MOL2 SDF SMILES Flexibase

20614129

Analogs

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Popular Name: [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone [4-[(4-fluorophenyl)methyl]piper…

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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)	2.73	8.08	-8.61	0	5	0	50	343.402	3	↓ MOL2 SDF SMILES Flexibase

12028343

Analogs

12028346

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydrobenzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxa N-[[(2S)-5-fluoro-7-pyrimidin-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)	2.73	-0.81	-14.64	1	7	0	90	394.406	4	↓ MOL2 SDF SMILES Flexibase

12028346

Analogs

12028343

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydrobenzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxa N-[[(2R)-5-fluoro-7-pyrimidin-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)	2.73	-0.81	-14.58	1	7	0	90	394.406	4	↓ MOL2 SDF SMILES Flexibase

12037112

Analogs

12037117

Draw Identity 99% 90% 80% 70%

Popular Name: [7-[(1S)-1-hydroxy-2,2-diphenyl-ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4,5,6,7-tetrahydro-1,2 [7-[(1S)-1-hydroxy-2,2-diphenyl-…

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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)	4.90	0.88	-9.42	1	6	0	76	494.591	5	↓ MOL2 SDF SMILES Flexibase

12037117

Analogs

12037112

Draw Identity 99% 90% 80% 70%

Popular Name: [7-[(1R)-1-hydroxy-2,2-diphenyl-ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4,5,6,7-tetrahydro-1,2 [7-[(1R)-1-hydroxy-2,2-diphenyl-…

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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)	4.90	0.68	-9.36	1	6	0	76	494.591	5	↓ MOL2 SDF SMILES Flexibase

12038365

Analogs

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Popular Name: [4-[5-(o-tolyl)-2-(3-pyridyl)pyrimidin-4-yl]-1-piperidyl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)me [4-[5-(o-tolyl)-2-(3-pyridyl)pyr…

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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)	4.97	0.7	-12.76	0	7	0	85	479.584	4	↓ MOL2 SDF SMILES Flexibase

12041789

Analogs

12041792

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzox N-[[(2R)-5-(4-methylsulfonylphen…

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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)	3.33	-4.04	-19.01	1	7	0	99	452.532	5	↓ MOL2 SDF SMILES Flexibase

12041792

Analogs

12041789

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzox N-[[(2S)-5-(4-methylsulfonylphen…

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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)	3.33	-4.08	-18.95	1	7	0	99	452.532	5	↓ MOL2 SDF SMILES Flexibase

56691667

Analogs

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Popular Name: (4-cyclopentylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (4-cyclopentylpiperazin-1-yl)-(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)	2.57	8.93	-38.33	1	5	1	51	304.414	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.79	-6.39	0	5	0	50	303.406	2	↓ MOL2 SDF SMILES Flexibase

56887566

Analogs

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Popular Name: N-[2-(3-thienyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide N-[2-(3-thienyl)ethyl]-4,5,6,7-t…

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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)	2.42	5.85	-8	1	4	0	55	276.361	4	↓ MOL2 SDF SMILES Flexibase

2802975

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-[(2-methylpy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	0.96	-8.73	1	6	0	72	316.405	4	↓ MOL2 SDF SMILES Flexibase

2802976

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-[(2-methylpy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	0.96	-8.73	1	6	0	72	316.405	4	↓ MOL2 SDF SMILES Flexibase

2802982

Analogs

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Popular Name: (5S)-N-[2-(4-bromopyrazol-1-yl)ethyl]-5-tert-butyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-N-[2-(4-bromopyrazol-1-yl)e…

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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)	3.40	0.19	-11.38	1	6	0	72	395.301	5	↓ MOL2 SDF SMILES Flexibase

2802983

Analogs

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Popular Name: (5R)-N-[2-(4-bromopyrazol-1-yl)ethyl]-5-tert-butyl-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-N-[2-(4-bromopyrazol-1-yl)e…

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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)	3.40	0.19	-11.42	1	6	0	72	395.301	5	↓ MOL2 SDF SMILES Flexibase

2802998

Analogs

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Popular Name: (5S)-5-tert-butyl-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(5-carbamoyl…

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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	-1.13	-12.64	3	8	0	116	345.403	4	↓ MOL2 SDF SMILES Flexibase

2802999

Analogs

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Popular Name: (5R)-5-tert-butyl-N-(5-carbamoyl-1-methyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(5-carbamoyl…

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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	-1.13	-12.75	3	8	0	116	345.403	4	↓ MOL2 SDF SMILES Flexibase

2803019

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[(1R)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydroindoxazene-3-car (5R)-5-tert-butyl-N-[(1R)-1-(1-e…

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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)	3.52	2.12	-10.25	1	6	0	72	358.486	5	↓ MOL2 SDF SMILES Flexibase

2803020

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[(1S)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydroindoxazene-3-car (5R)-5-tert-butyl-N-[(1S)-1-(1-e…

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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)	3.52	2.14	-10.21	1	6	0	72	358.486	5	↓ MOL2 SDF SMILES Flexibase

2803021

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[(1R)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydroindoxazene-3-car (5S)-5-tert-butyl-N-[(1R)-1-(1-e…

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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)	3.52	2.11	-10.24	1	6	0	72	358.486	5	↓ MOL2 SDF SMILES Flexibase

2803022

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[(1S)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydroindoxazene-3-car (5S)-5-tert-butyl-N-[(1S)-1-(1-e…

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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)	3.52	2.14	-10.2	1	6	0	72	358.486	5	↓ MOL2 SDF SMILES Flexibase

2803025

Analogs

4881289
4881292

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Popular Name: (5S)-5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4,5,6,7-tetrahydroindoxazene-3-ca (5S)-5-tert-butyl-N-(3-cyano-4,5…

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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)	4.92	10.16	-8	1	5	0	79	383.517	3	↓ MOL2 SDF SMILES Flexibase

2803026

Analogs

4881289
4881292

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Popular Name: (5R)-5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4,5,6,7-tetrahydroindoxazene-3-ca (5R)-5-tert-butyl-N-(3-cyano-4,5…

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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)	4.92	10.16	-8.02	1	5	0	79	383.517	3	↓ MOL2 SDF SMILES Flexibase

2803031

Analogs

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Popular Name: (5R)-5-tert-butyl-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.09	-0.77	-11.88	3	8	0	116	359.43	5	↓ MOL2 SDF SMILES Flexibase

2803032

Analogs

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Popular Name: (5S)-5-tert-butyl-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.09	-0.77	-11.89	3	8	0	116	359.43	5	↓ MOL2 SDF SMILES Flexibase

2803080

Analogs

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Popular Name: (5R)-5-tert-butyl-N-(3-carbamoyl-2-keto-4,6-dimethyl-1-pyridyl)-4,5,6,7-tetrahydroindoxazene-3-carbo (5R)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.26	-0.58	-17.24	3	8	0	120	386.452	4	↓ MOL2 SDF SMILES Flexibase

2803081

Analogs

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Popular Name: (5S)-5-tert-butyl-N-(3-carbamoyl-2-keto-4,6-dimethyl-1-pyridyl)-4,5,6,7-tetrahydroindoxazene-3-carbo (5S)-5-tert-butyl-N-(3-carbamoyl…

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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)	2.26	-0.58	-17.28	3	8	0	120	386.452	4	↓ MOL2 SDF SMILES Flexibase

2803183

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[(2-ethylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-[(2-ethylpyr…

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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)	3.05	1.11	-8.36	1	6	0	72	330.432	5	↓ MOL2 SDF SMILES Flexibase

2803184

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[(2-ethylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-[(2-ethylpyr…

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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)	3.05	1.11	-8.37	1	6	0	72	330.432	5	↓ MOL2 SDF SMILES Flexibase

2803192

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5S)-5-tert-butyl-N-[1-(2,2,2-tr…

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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	3.92	-13.68	1	6	0	72	370.375	5	↓ MOL2 SDF SMILES Flexibase

2803193

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamid (5R)-5-tert-butyl-N-[1-(2,2,2-tr…

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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	3.92	-13.74	1	6	0	72	370.375	5	↓ MOL2 SDF SMILES Flexibase

2803306

Analogs

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Popular Name: (3S)-1-[(5R)-5-tert-butyl-4,5,6,7-tetrahydroindoxazene-3-carbonyl]nipecot-ethyl-ester (3S)-1-[(5R)-5-tert-butyl-4,5,6,…

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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)	3.84	3.38	-8.64	0	6	0	72	362.47	5	↓ MOL2 SDF SMILES Flexibase

2803307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(5R)-5-tert-butyl-4,5,6,7-tetrahydroindoxazene-3-carbonyl]nipecot-ethyl-ester (3R)-1-[(5R)-5-tert-butyl-4,5,6,…

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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)	3.84	3.37	-8.6	0	6	0	72	362.47	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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