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ZINC Item

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11998673

Analogs

15000020

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-isobutyl-9-methoxy-7-(2-methox…

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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)	4.30	2.78	-37.45	1	4	1	32	342.459	5	↓ MOL2 SDF SMILES Flexibase

11999402

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone 1-[7-(3-chlorophenyl)-9-methoxy-…

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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)	3.19	1.1	-13.4	0	4	0	39	331.799	2	↓ MOL2 SDF SMILES Flexibase

12035335

Analogs

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Popular Name: 1-[7-(5-chloro-2-methoxy-phenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one 1-[7-(5-chloro-2-methoxy-phenyl)…

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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)	4.58	1.93	-12.66	0	5	0	48	401.89	6	↓ MOL2 SDF SMILES Flexibase

12037130

Analogs

12181351

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Popular Name: 2-methoxy-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone 2-methoxy-1-[9-methoxy-7-(3-meth…

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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)	2.51	1.07	-15.49	0	6	0	57	357.406	5	↓ MOL2 SDF SMILES Flexibase

12038763

Analogs

12329550
12333789

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Popular Name: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1-one 1-[7-(3,4-dimethoxyphenyl)-9-met…

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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)	3.26	1.95	-14.59	0	6	0	57	385.46	5	↓ MOL2 SDF SMILES Flexibase

12039443

Analogs

14883206

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Popular Name: 7-(3,4-dimethoxyphenyl)-4-isopropyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine 7-(3,4-dimethoxyphenyl)-4-isopro…

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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)	3.49	2.43	-42.35	1	5	1	41	358.458	5	↓ MOL2 SDF SMILES Flexibase

12218818

Analogs

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Popular Name: 1-[7-(5-chloro-2-methoxy-phenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1-o 1-[7-(5-chloro-2-methoxy-phenyl)…

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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)	4.28	1.62	-12.67	0	5	0	48	389.879	4	↓ MOL2 SDF SMILES Flexibase

67434897

Analogs

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Popular Name: (2R)-2-amino-1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methyl-butan-1-one (2R)-2-amino-1-[9-hydroxy-7-(o-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)	2.57	5.73	-48.82	4	5	1	77	355.458	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.64	-9.45	3	5	0	76	354.45	3	↓ MOL2 SDF SMILES Flexibase

67446567

Analogs

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Popular Name: 7-(o-tolyl)-4-(2-propoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(o-tolyl)-4-(2-propoxyethyl)-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)	4.13	9.08	-38.26	2	4	1	43	342.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	6.9	-7.34	1	4	0	42	341.451	6	↓ MOL2 SDF SMILES Flexibase

67447097

Analogs

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Popular Name: 4-(3-methoxypropyl)-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-methoxypropyl)-7-(o-tolyl)-…

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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	7.94	-41.45	2	4	1	43	328.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	5.86	-7.26	1	4	0	42	327.424	5	↓ MOL2 SDF SMILES Flexibase

67458704

Analogs

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Popular Name: 3,3,3-trifluoro-1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one 3,3,3-trifluoro-1-[9-hydroxy-7-(…

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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)	3.78	7.89	-14.39	1	4	0	50	365.351	3	↓ MOL2 SDF SMILES Flexibase

67459002

Analogs

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Popular Name: 4-(4-hydroxybutyl)-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(4-hydroxybutyl)-7-(o-tolyl)-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)	3.17	6.32	-42.25	3	4	1	54	328.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	4.23	-7.72	2	4	0	53	327.424	5	↓ MOL2 SDF SMILES Flexibase

67459057

Analogs

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Popular Name: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-N-methyl-acetamide 2-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.54	9.09	-49.43	2	5	1	54	389.903	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.05	-13.58	1	5	0	53	388.895	4	↓ MOL2 SDF SMILES Flexibase

67459106

Analogs

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Popular Name: 4-(3-hydroxypropyl)-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-hydroxypropyl)-7-(o-tolyl)-…

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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)	2.90	5.54	-41.53	3	4	1	54	314.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	3.45	-8.17	2	4	0	53	313.397	4	↓ MOL2 SDF SMILES Flexibase

67489939

Analogs

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Popular Name: (2R)-3-amino-2-hydroxy-1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (2R)-3-amino-2-hydroxy-1-[9-hydr…

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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	2.41	-58.08	5	6	1	98	343.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.15	-51.49	4	6	0	100	342.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.03	-10.47	4	6	0	96	342.395	3	↓ MOL2 SDF SMILES Flexibase

67489941

Analogs

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Popular Name: (2S)-3-amino-2-hydroxy-1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (2S)-3-amino-2-hydroxy-1-[9-hydr…

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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	2.54	-59.87	5	6	1	98	343.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.27	-52.22	4	6	0	100	342.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.1	-12.6	4	6	0	96	342.395	3	↓ MOL2 SDF SMILES Flexibase

67490022

Analogs

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Popular Name: 7-(o-tolyl)-4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(o-tolyl)-4-propyl-3,5-dihydro…

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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)	4.14	8.87	-38.18	2	3	1	34	298.406	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	6.78	-5.65	1	3	0	33	297.398	3	↓ MOL2 SDF SMILES Flexibase

67490108

Analogs

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Popular Name: (2S)-3-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1 (2S)-3-amino-1-[7-(3-chloropheny…

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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)	2.39	5.18	-55.55	4	5	1	77	361.849	3	↓ MOL2 SDF SMILES Flexibase

67490110

Analogs

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Popular Name: (2R)-3-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1 (2R)-3-amino-1-[7-(3-chloropheny…

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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)	2.39	5.2	-61.42	4	5	1	77	361.849	3	↓ MOL2 SDF SMILES Flexibase

67490456

Analogs

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Popular Name: (2S)-2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one (2S)-2-amino-1-[7-(3-chloropheny…

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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)	2.58	5.18	-50.22	4	5	1	77	361.849	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.87	-9.93	3	5	0	76	360.841	3	↓ MOL2 SDF SMILES Flexibase

67514922

Analogs

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Popular Name: N-allyl-3-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide N-allyl-3-[9-hydroxy-7-(o-tolyl)…

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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)	3.28	7.79	-45.36	3	5	1	63	367.469	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	5.71	-10.8	2	5	0	62	366.461	6	↓ MOL2 SDF SMILES Flexibase

67514991

Analogs

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Popular Name: 4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-4-oxo-butanamide 4-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	2.48	5.62	-12.99	2	6	0	79	388.851	4	↓ MOL2 SDF SMILES Flexibase

67540306

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxy-ethanone 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.56	8.38	-14.24	1	5	0	59	375.852	4	↓ MOL2 SDF SMILES Flexibase

67540605

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethoxy-ethanone 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.20	7.65	-14.36	1	5	0	59	361.825	4	↓ MOL2 SDF SMILES Flexibase

67540673

Analogs

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Popular Name: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isobutyl-acetamide 2-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	4.25	8.01	-50.34	3	5	1	63	389.903	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	5.98	-13.24	2	5	0	62	388.895	5	↓ MOL2 SDF SMILES Flexibase

67541432

Analogs

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Popular Name: (2S)-2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoic (2S)-2-[7-(3-chlorophenyl)-9-hyd…

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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)	2.17	9.33	-34.44	2	5	0	74	361.825	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.31	-49.15	1	5	-1	73	360.817	4	↓ MOL2 SDF SMILES Flexibase

67541438

Analogs

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Popular Name: (2R)-2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoic (2R)-2-[7-(3-chlorophenyl)-9-hyd…

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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)	2.17	9.37	-33.97	2	5	0	74	361.825	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	7.29	-50.2	1	5	-1	73	360.817	4	↓ MOL2 SDF SMILES Flexibase

67541605

Analogs

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Popular Name: 2-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic 2-[9-hydroxy-7-(o-tolyl)-3,5-dih…

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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)	1.60	8.14	-32.82	2	5	0	74	313.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	6.15	-47.29	1	5	-1	73	312.345	3	↓ MOL2 SDF SMILES Flexibase

67561343

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanyl-propan-1-one 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.63	8.54	-10.5	1	4	0	50	377.893	4	↓ MOL2 SDF SMILES Flexibase

67563009

Analogs

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Popular Name: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethyl-acetamide 2-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	2.43	7.58	-49.69	2	5	1	54	361.849	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.53	-14.13	1	5	0	53	360.841	3	↓ MOL2 SDF SMILES Flexibase

67725093

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(dimethylamino)butan-1-one 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.41	9.38	-45.96	2	5	1	54	389.903	5	↓ MOL2 SDF SMILES Flexibase

67725855

Analogs

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Popular Name: 5-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentan-1-one 5-amino-1-[7-(3-chlorophenyl)-9-…

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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)	2.69	6.24	-52.55	4	5	1	77	375.876	5	↓ MOL2 SDF SMILES Flexibase

67726222

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	4.28	8.07	-11.32	1	4	0	50	345.826	3	↓ MOL2 SDF SMILES Flexibase

67726347

Analogs

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Popular Name: (2S)-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-butan-1-one (2S)-1-[7-(3-chlorophenyl)-9-hyd…

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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)	3.07	5.67	-11.54	2	5	0	70	361.825	3	↓ MOL2 SDF SMILES Flexibase

67726351

Analogs

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Popular Name: (2R)-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-butan-1-one (2R)-1-[7-(3-chlorophenyl)-9-hyd…

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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)	3.07	5.77	-11.73	2	5	0	70	361.825	3	↓ MOL2 SDF SMILES Flexibase

67727060

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)	3.36	9.67	-47.01	2	5	1	60	356.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	7.6	-10.94	1	5	0	59	355.434	6	↓ MOL2 SDF SMILES Flexibase

67739501

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanyl-ethanone 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	3.36	7.78	-13.43	1	4	0	50	363.866	3	↓ MOL2 SDF SMILES Flexibase

67739531

Analogs

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Popular Name: 3-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic 3-[7-(3-chlorophenyl)-9-hydroxy-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	8.63	-47.66	2	5	0	74	347.798	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.54	-47.64	1	5	-1	73	346.79	4	↓ MOL2 SDF SMILES Flexibase

67741145

Analogs

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Popular Name: 4-ethyl-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-ethyl-7-(o-tolyl)-3,5-dihydro-…

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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)	3.64	8.13	-37.6	2	3	1	34	284.379	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.04	-5.82	1	3	0	33	283.371	2	↓ MOL2 SDF SMILES Flexibase

67741683

Analogs

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Popular Name: 4-(3-fluoropropyl)-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-fluoropropyl)-7-(o-tolyl)-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)	3.83	9.02	-43.52	2	3	1	34	316.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	6.93	-7.41	1	3	0	33	315.388	4	↓ MOL2 SDF SMILES Flexibase

67741684

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propylsulfanyl-ethanone 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	4.24	9.45	-13.11	1	4	0	50	391.92	5	↓ MOL2 SDF SMILES Flexibase

67743061

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)	4.12	10.3	-52.07	2	5	1	60	390.887	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	8.21	-11.55	1	5	0	59	389.879	7	↓ MOL2 SDF SMILES Flexibase

67754534

Analogs

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Popular Name: (2S)-2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2S)-2-[7-(3-chlorophenyl)-9-hyd…

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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)	3.14	4.39	-43.09	4	5	1	77	347.822	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	2.6	-12.11	3	5	0	76	346.814	3	↓ MOL2 SDF SMILES Flexibase

67754537

Analogs

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Popular Name: (2R)-2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2R)-2-[7-(3-chlorophenyl)-9-hyd…

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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)	3.14	4.43	-41.92	4	5	1	77	347.822	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	2.51	-11.54	3	5	0	76	346.814	3	↓ MOL2 SDF SMILES Flexibase

67754720

Analogs

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Popular Name: 1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone 1-[9-hydroxy-7-(o-tolyl)-3,5-dih…

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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)	2.62	6.55	-11.05	1	4	0	50	297.354	1	↓ MOL2 SDF SMILES Flexibase

67755551

Analogs

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Popular Name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-ethylsulfanyl-propan-1-one 1-[7-(3-chlorophenyl)-9-hydroxy-…

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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)	4.01	9.42	-10.43	1	4	0	50	391.92	5	↓ MOL2 SDF SMILES Flexibase

67934118

Analogs

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Popular Name: (2S)-1-[9-hydroxy-7-(o-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one (2S)-1-[9-hydroxy-7-(o-tolyl)-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)	2.70	6.39	-43.01	3	5	1	66	341.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	5.1	-10.73	2	5	0	62	340.423	3	↓ MOL2 SDF SMILES Flexibase

67934493

Analogs

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Popular Name: 4-(2-hydroxyethyl)-7-(p-tolyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(2-hydroxyethyl)-7-(p-tolyl)-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)	2.68	4.9	-39.21	3	4	1	54	300.378	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	2.73	-8.9	2	4	0	53	299.37	3	↓ MOL2 SDF SMILES Flexibase

67934697

Analogs

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Popular Name: (2S)-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-butan-1-one (2S)-1-[7-(3-chlorophenyl)-9-hyd…

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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)	3.69	7.89	-13.02	1	5	0	59	375.852	4	↓ MOL2 SDF SMILES Flexibase

67934698

Analogs

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Popular Name: (2R)-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-butan-1-one (2R)-1-[7-(3-chlorophenyl)-9-hyd…

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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)	3.69	7.82	-13.74	1	5	0	59	375.852	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 69183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<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', {
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