ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2083728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-benzoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6R)-6-(4-benzoxy-3-methoxy-phen…

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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)	5.83	10.06	-12.7	1	7	0	78	486.597	8	↓ MOL2 SDF SMILES Flexibase

2083729

Analogs

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Popular Name: (6S)-6-(4-benzoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6S)-6-(4-benzoxy-3-methoxy-phen…

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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)	5.83	10.04	-12.75	1	7	0	78	486.597	8	↓ MOL2 SDF SMILES Flexibase

2083743

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-methoxyphenyl…

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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)	6.39	-2.87	-12.55	1	7	0	78	500.624	9	↓ MOL2 SDF SMILES Flexibase

2083744

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-methoxyphenyl…

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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)	6.39	-2.84	-12.6	1	7	0	78	500.624	9	↓ MOL2 SDF SMILES Flexibase

2085497

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-chloro-5-methoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-chloro-5-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)	6.13	-3.06	-10.46	1	7	0	78	507.015	7	↓ MOL2 SDF SMILES Flexibase

2085498

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-chloro-5-methoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-chloro-5-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)	6.13	-3.05	-10.59	1	7	0	78	507.015	7	↓ MOL2 SDF SMILES Flexibase

2085585

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-chloro-5-etho…

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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)	6.50	-3.04	-10.26	1	7	0	78	521.042	8	↓ MOL2 SDF SMILES Flexibase

2085586

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-chloro-5-etho…

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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)	6.50	-3.05	-10.31	1	7	0	78	521.042	8	↓ MOL2 SDF SMILES Flexibase

2085749

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-bromo-5-metho…

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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)	6.26	-3.65	-10.32	1	7	0	78	551.466	7	↓ MOL2 SDF SMILES Flexibase

2085750

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-bromo-5-metho…

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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)	6.26	-3.64	-10.38	1	7	0	78	551.466	7	↓ MOL2 SDF SMILES Flexibase

2085788

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-ethoxyphenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-ethoxyphenyl]…

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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)	7.27	-2.73	-12.54	1	7	0	78	528.678	11	↓ MOL2 SDF SMILES Flexibase

2085789

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-ethoxyphenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-ethoxyphenyl]…

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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)	7.27	-2.71	-12.58	1	7	0	78	528.678	11	↓ MOL2 SDF SMILES Flexibase

2085829

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-bromo-5-ethoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-bromo-5-ethox…

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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)	7.70	-3.43	-9.89	1	7	0	78	593.547	10	↓ MOL2 SDF SMILES Flexibase

2085830

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-bromo-5-ethoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-bromo-5-ethox…

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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)	7.70	-3.45	-9.85	1	7	0	78	593.547	10	↓ MOL2 SDF SMILES Flexibase

2085832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-benzoxy-3-chloro-5-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]b (6R)-6-(4-benzoxy-3-chloro-5-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)	6.63	10.71	-10.25	1	7	0	78	521.042	8	↓ MOL2 SDF SMILES Flexibase

2085833

Analogs

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Popular Name: (6S)-6-(4-benzoxy-3-chloro-5-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]b (6S)-6-(4-benzoxy-3-chloro-5-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)	6.63	10.72	-10.33	1	7	0	78	521.042	8	↓ MOL2 SDF SMILES Flexibase

2086927

Analogs

3640753
3640755

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(benzyloxy)phenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)phenyl]-10-bromo…

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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)	6.52	-4.16	-9.59	1	6	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2086928

Analogs

3640753
3640755

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(benzyloxy)phenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)phenyl]-10-bromo…

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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)	6.52	-4.13	-9.65	1	6	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2087014

Analogs

1159807

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-bromophenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-brom…

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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)	6.08	-1.5	-15.08	0	7	0	77	563.477	6	↓ MOL2 SDF SMILES Flexibase

2087015

Analogs

1159807

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Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-bromophenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-brom…

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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)	6.08	-1.43	-14.88	0	7	0	77	563.477	6	↓ MOL2 SDF SMILES Flexibase

2087016

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-methoxyphenyl…

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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)	6.11	-3.85	-11.65	1	7	0	78	551.466	7	↓ MOL2 SDF SMILES Flexibase

2087017

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-methoxyphenyl…

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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)	6.11	-3.81	-13	1	7	0	78	551.466	7	↓ MOL2 SDF SMILES Flexibase

2094708

Analogs

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Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-chloro-5-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-chlo…

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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)	6.80	-0.27	-12.67	0	8	0	86	577.106	9	↓ MOL2 SDF SMILES Flexibase

2094711

Analogs

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Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-chloro-5-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-chlo…

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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)	6.80	-0.26	-12.43	0	8	0	86	577.106	9	↓ MOL2 SDF SMILES Flexibase

2094752

Analogs

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Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-chlo…

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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)	7.17	-0.25	-13.05	0	8	0	86	591.133	10	↓ MOL2 SDF SMILES Flexibase

2094753

Analogs

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Popular Name: 7-acetyl-6-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[4-(benzyloxy)-3-chlo…

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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)	7.17	-0.28	-12.99	0	8	0	86	591.133	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230733
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 = 230733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230733&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "230733"        

    });
</script>

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