ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6878310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triaz N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.40	0.87	-14.38	1	7	0	92	467.62	8	↓ MOL2 SDF SMILES Flexibase

6878311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-tria N-(3-cyano-4,5,6,7-tetrahydroben…

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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	0.55	-15.56	1	8	0	102	483.619	9	↓ MOL2 SDF SMILES Flexibase

6878312

Analogs

16633557

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]su N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.96	0.52	-14.26	1	7	0	92	453.593	8	↓ MOL2 SDF SMILES Flexibase

6878318

Analogs

16633578
39967137
39967138
39967281
39967282

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4,5,6,7-tetrahy 2-[2-[[4-ethyl-5-[(3-methoxyphen…

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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	-3.77	-20.3	3	9	0	121	501.634	10	↓ MOL2 SDF SMILES Flexibase

6878319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4,5,6,7-tetrahydrobenzothi 2-[2-[[4-ethyl-5-(phenoxymethyl)…

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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)	3.02	-3.81	-17.6	3	8	0	112	471.608	9	↓ MOL2 SDF SMILES Flexibase

6878320

Analogs

16633578

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4,5,6,7-tetrahyd 2-[2-[[4-ethyl-5-[(2-methylpheno…

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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	-3.38	-17.77	3	8	0	112	485.635	9	↓ MOL2 SDF SMILES Flexibase

19990046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	5.23	13.51	-15.72	1	7	0	93	513.664	9	↓ MOL2 SDF SMILES Flexibase

19990049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	5.23	13.78	-15.89	1	7	0	93	513.664	9	↓ MOL2 SDF SMILES Flexibase

19991568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.85	12.9	-16.21	1	7	0	93	499.637	8	↓ MOL2 SDF SMILES Flexibase

19991571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.85	12.9	-16.17	1	7	0	93	499.637	8	↓ MOL2 SDF SMILES Flexibase

19992915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2 N-(3-cyano-4,5,6,7-tetrahydroben…

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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	11.62	-20.37	1	8	0	102	483.619	8	↓ MOL2 SDF SMILES Flexibase

19992919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2 N-(3-cyano-4,5,6,7-tetrahydroben…

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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	11.62	-20.38	1	8	0	102	483.619	8	↓ MOL2 SDF SMILES Flexibase

19994181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.93	12.5	-19.85	1	8	0	102	497.646	9	↓ MOL2 SDF SMILES Flexibase

19994184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.93	12.5	-19.87	1	8	0	102	497.646	9	↓ MOL2 SDF SMILES Flexibase

19995603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetra 2-[[4-allyl-5-[(1S)-1-(2-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)	4.20	13.08	-20.09	1	8	0	102	509.657	10	↓ MOL2 SDF SMILES Flexibase

19995607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetra 2-[[4-allyl-5-[(1R)-1-(2-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)	4.20	13.07	-19.76	1	8	0	102	509.657	10	↓ MOL2 SDF SMILES Flexibase

19998225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-isobutyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.68	13.39	-19.05	1	8	0	102	525.7	10	↓ MOL2 SDF SMILES Flexibase

19998229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-isobutyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.68	13.43	-19.42	1	8	0	102	525.7	10	↓ MOL2 SDF SMILES Flexibase

19999194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-isopropyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]- N-(3-cyano-4,5,6,7-tetrahydroben…

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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	12.73	-19.66	1	8	0	102	511.673	9	↓ MOL2 SDF SMILES Flexibase

19999198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-isopropyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]- N-(3-cyano-4,5,6,7-tetrahydroben…

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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	12.73	-19.67	1	8	0	102	511.673	9	↓ MOL2 SDF SMILES Flexibase

20000433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.98	11.03	-16.88	1	8	0	102	483.619	8	↓ MOL2 SDF SMILES Flexibase

20000436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2 N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	3.98	11.03	-19.67	1	8	0	102	483.619	8	↓ MOL2 SDF SMILES Flexibase

20001824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(1R)-1-(3-methoxyphenoxy)ethyl]-1,2, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.35	11.91	-19.11	1	8	0	102	497.646	9	↓ MOL2 SDF SMILES Flexibase

20001827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-ethyl-5-[(1S)-1-(3-methoxyphenoxy)ethyl]-1,2, N-(3-cyano-4,5,6,7-tetrahydroben…

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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)	4.35	11.91	-19.12	1	8	0	102	497.646	9	↓ MOL2 SDF SMILES Flexibase

20003132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-[(1S)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetra 2-[[4-allyl-5-[(1S)-1-(3-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)	4.62	12.48	-16.17	1	8	0	102	509.657	10	↓ MOL2 SDF SMILES Flexibase

20003136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-[(1R)-1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetra 2-[[4-allyl-5-[(1R)-1-(3-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)	4.62	12.48	-19.05	1	8	0	102	509.657	10	↓ MOL2 SDF SMILES Flexibase

13424391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-tri N-(3-cyano-4,5,6,7-tetrahydroben…

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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	10.62	-15.96	1	8	0	102	469.592	8	↓ MOL2 SDF SMILES Flexibase

13424587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triaz N-(3-cyano-4,5,6,7-tetrahydroben…

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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	12	-19.03	1	10	0	139	484.563	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 4571 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

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