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ZINC Item

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53314056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]-4-phenyl-tetrazole-5-thione 1-[2-(3-hydroxy-3-methyl-but-1-y…

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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)	2.46	9.37	-11.57	1	5	0	56	336.42	2	↓ MOL2 SDF SMILES Flexibase

12538272

Analogs

15250077

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-benzyl-4-[[4-(4-nitrophenyl)pi…

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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)	2.53	10.57	-13.02	0	9	0	88	411.491	6	↓ MOL2 SDF SMILES Flexibase

22757879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-4-[[[(1R)-indan-1-yl]-methyl-amino]methyl]tetrazole-5-thione 1-(4-chlorophenyl)-4-[[[(1R)-ind…

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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	12.84	-39.74	1	5	1	40	372.905	4	↓ MOL2 SDF SMILES Flexibase

22757883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-4-[[[(1S)-indan-1-yl]-methyl-amino]methyl]tetrazole-5-thione 1-(4-chlorophenyl)-4-[[[(1S)-ind…

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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	12.8	-38.37	1	5	1	40	372.905	4	↓ MOL2 SDF SMILES Flexibase

24988828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-4-[[(2S)-tetrahydrofuran-2-yl]methyl 1-[[[(3R)-1,1-dioxothiolan-3-yl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.58	4.31	-16.23	0	8	0	82	429.593	7	↓ MOL2 SDF SMILES Flexibase

24988833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-thienylmethyl)amino]methyl]-4-[[(2S)-tetrahydrofuran-2-yl]methyl 1-[[[(3S)-1,1-dioxothiolan-3-yl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.58	4.25	-19.53	0	8	0	82	429.593	7	↓ MOL2 SDF SMILES Flexibase

24992124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclohexyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazole-5-thione 1-cyclohexyl-4-(3,4-dihydro-1H-i…

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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	11.41	-39.78	1	5	1	40	330.481	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	9.02	-7.42	0	5	0	39	329.473	3	↓ MOL2 SDF SMILES Flexibase

57995710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-(4-chlorophenyl)tetrazole-5-thione 1-[[(5-bromo-3-thienyl)methyl-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)	3.26	11.42	-45.86	1	5	1	40	431.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	9.09	-7.32	0	5	0	39	430.784	5	↓ MOL2 SDF SMILES Flexibase

58529383

Analogs

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Popular Name: 1-allyl-4-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]tetrazole-5-thione 1-allyl-4-[[cyclopropyl-[(3-fluo…

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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)	1.94	10.81	-43.16	1	5	1	40	320.417	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	8.42	-7.66	0	5	0	39	319.409	7	↓ MOL2 SDF SMILES Flexibase

58539889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-4-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]tetrazole-5-thione 1-allyl-4-[[(2S)-2-[(2-methoxyph…

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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)	2.24	10.1	-36.27	1	6	1	49	346.48	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	7.83	-7.45	0	6	0	48	345.472	7	↓ MOL2 SDF SMILES Flexibase

58540644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]tetrazole-5-thione 1-tert-butyl-4-[[(3-methoxy-4-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)	2.39	10.03	-46.99	1	6	1	49	368.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.59	-10.13	0	6	0	48	367.544	7	↓ MOL2 SDF SMILES Flexibase

59311853

Analogs

20598190
20598191
12445129

Draw Identity 99% 90% 80% 70%

Popular Name: [(E)-[(1R,4S,5S)-4-[5-thioxo-4-(2,4,6-trimethylphenyl)tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2- [(E)-[(1R,4S,5S)-4-[5-thioxo-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)	1.70	7.64	-17.57	3	9	0	105	419.536	4	↓ MOL2 SDF SMILES Flexibase

59311918

Analogs

8892202
12445752

Draw Identity 99% 90% 80% 70%

Popular Name: [(E)-[(1R,4S,5S)-4-[4-(3,5-dimethylphenyl)-5-thioxo-tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2-yl [(E)-[(1R,4S,5S)-4-[4-(3,5-dimet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	6.78	-17.18	3	9	0	105	405.509	4	↓ MOL2 SDF SMILES Flexibase

59311919

Analogs

20598128
12445754

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E)-[(1R,4R,5S)-4-[4-(3,5-dimethylphenyl)-5-thioxo-tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2- N-[(E)-[(1R,4R,5S)-4-[4-(3,5-dim…

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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)	0.68	10.49	-28.77	1	14	0	159	513.54	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	10.92	-50.58	2	14	1	160	514.548	6	↓ MOL2 SDF SMILES Flexibase

14229572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethoxyphenyl)-4-(morpholinomethyl)tetrazole-5-thione 1-(2-ethoxyphenyl)-4-(morpholino…

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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)	1.11	5.37	-10.25	0	7	0	57	321.406	5	↓ MOL2 SDF SMILES Flexibase

14229575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-cyanoethyl-[[4-(2,5-dimethylphenyl)-5-thioxo-tetrazol-1-yl]methyl]amino]propanenitrile 3-[2-cyanoethyl-[[4-(2,5-dimethy…

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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)	0.83	9.08	-19.3	0	7	0	86	341.444	7	↓ MOL2 SDF SMILES Flexibase

14231014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-tetrazole-5-thione 1-[[4-(3,4-dichlorophenyl)sulfon…

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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)	1.85	4.95	-13.24	0	8	0	76	437.378	5	↓ MOL2 SDF SMILES Flexibase

14234371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-tetrazole-5-thione 1-[[4-(2,5-dimethylphenyl)sulfon…

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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)	2.29	8.22	-14.3	0	8	0	76	444.586	5	↓ MOL2 SDF SMILES Flexibase

14234477

Analogs

25251779

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(1,3-benzothiazol-2-yl)-1-piperidyl]methyl]-4-isopropyl-tetrazole-5-thione 1-[[4-(1,3-benzothiazol-2-yl)-1-…

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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)	2.29	10.51	-46.07	1	6	1	53	375.547	4	↓ MOL2 SDF SMILES Flexibase

14234491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-thioxo-tetrazol-1-yl]-1,5-dimethyl-2-phen 4-[4-[[cyclopropyl-[(4-fluorophe…

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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)	2.40	13.73	-48.96	1	8	1	67	466.566	7	↓ MOL2 SDF SMILES Flexibase

14244932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methyl]tetrazole-5-thione 1-methyl-4-[[4-(p-tolylsulfonyl)…

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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)	0.91	5.53	-12.89	0	8	0	76	382.515	4	↓ MOL2 SDF SMILES Flexibase

14246923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopentyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]tetrazole-5-thione 1-cyclopentyl-4-[(6,7-dimethoxy-…

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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)	1.80	10.74	-46.31	1	7	1	59	376.506	5	↓ MOL2 SDF SMILES Flexibase

14249862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(m-tolyl)-4-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-(m-tolyl)-4-[[4-(p-tolylsulfon…

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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)	2.55	7.77	-13.35	0	8	0	76	444.586	5	↓ MOL2 SDF SMILES Flexibase

14253922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-4-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-phenyl-4-[[4-(p-tolylsulfonyl)…

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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)	1.91	7.1	-13.84	0	8	0	76	430.559	5	↓ MOL2 SDF SMILES Flexibase

14254002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-isopropyl-tetrazole-5-thione 1-[(6,7-dimethoxy-3,4-dihydro-1H…

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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)	1.14	8.81	-46.25	1	7	1	59	350.468	5	↓ MOL2 SDF SMILES Flexibase

52569788

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-4-[[4-(4-pyridyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-phenyl-4-[[4-(4-pyridyl)pipera…

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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)	0.96	8.09	-37.55	1	7	1	56	354.463	4	↓ MOL2 SDF SMILES Flexibase

52569800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-4-[[4-(4-pyridyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-(2,4-dimethylphenyl)-4-[[4-(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)	2.00	9.63	-37.37	1	7	1	56	382.517	4	↓ MOL2 SDF SMILES Flexibase

52582554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-4-[[4-(4-pyridyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-(3,4-dimethylphenyl)-4-[[4-(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)	2.00	9.2	-36.27	1	7	1	56	382.517	4	↓ MOL2 SDF SMILES Flexibase

68962260

Analogs

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Popular Name: 1-[[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]-4-(2-thienylmethyl)tetrazole-5-thione 1-[[(3R)-3-(3-methyl-1,2,4-oxadi…

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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)	0.96	8.11	-45.63	1	8	1	79	378.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.86	-10.69	0	8	0	78	377.499	5	↓ MOL2 SDF SMILES Flexibase

68962264

Analogs

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Popular Name: 1-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]-4-(2-thienylmethyl)tetrazole-5-thione 1-[[(3S)-3-(3-methyl-1,2,4-oxadi…

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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)	0.96	8.3	-46.13	1	8	1	79	378.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	5.96	-11.65	0	8	0	78	377.499	5	↓ MOL2 SDF SMILES Flexibase

68962632

Analogs

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Popular Name: 1-(4-chlorophenyl)-4-[[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]tetrazole-5-thione 1-(4-chlorophenyl)-4-[[(3R)-3-(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)	1.42	8.99	-47.07	1	8	1	79	392.896	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	6.75	-9.32	0	8	0	78	391.888	4	↓ MOL2 SDF SMILES Flexibase

68962636

Analogs

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Popular Name: 1-(4-chlorophenyl)-4-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]methyl]tetrazole-5-thione 1-(4-chlorophenyl)-4-[[(3S)-3-(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)	1.42	9.18	-47.46	1	8	1	79	392.896	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	6.84	-10.13	0	8	0	78	391.888	4	↓ MOL2 SDF SMILES Flexibase

66450264

Analogs

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Popular Name: tert-butyl tert-butyl

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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	10.32	-38.59	1	8	1	70	399.585	6	↓ MOL2 SDF SMILES Flexibase

63728741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-allyl-5-thioxo-tetrazol-1-yl)methyl-propyl-amino]acetonitrile 2-[(4-allyl-5-thioxo-tetrazol-1-…

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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)	0.70	5.54	-12.53	0	6	0	63	252.347	7	↓ MOL2 SDF SMILES Flexibase

63728948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[propyl-[[4-(2-thienylmethyl)-5-thioxo-tetrazol-1-yl]methyl]amino]acetonitrile 2-[propyl-[[4-(2-thienylmethyl)-…

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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)	1.55	7.12	-13.16	0	6	0	63	308.436	7	↓ MOL2 SDF SMILES Flexibase

63729081

Analogs

14286834
14286836

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3,4-dimethylphenyl)-5-thioxo-tetrazol-1-yl]methyl-propyl-amino]acetonitrile 2-[[4-(3,4-dimethylphenyl)-5-thi…

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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)	2.36	8.69	-14.14	0	6	0	63	316.434	6	↓ MOL2 SDF SMILES Flexibase

66858969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(4-allyl-5-thioxo-tetrazol-1-yl)methyl]-4-piperidyl]-2-cyclopentyl-acetamide N-[1-[(4-allyl-5-thioxo-tetrazol…

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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)	1.58	9.48	-43.64	2	7	1	69	365.527	7	↓ MOL2 SDF SMILES Flexibase

66859169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(4-tert-butyl-5-thioxo-tetrazol-1-yl)methyl]-4-piperidyl]-N-methyl-ethanesulfonamide N-[1-[(4-tert-butyl-5-thioxo-tet…

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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)	0.75	6.37	-47.82	1	8	1	77	377.56	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	4.13	-12.52	0	8	0	76	376.552	6	↓ MOL2 SDF SMILES Flexibase

69688104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(5-bromo-2-furyl)methyl-methyl-amino]methyl]-4-tert-butyl-tetrazole-5-thione 1-[[(5-bromo-2-furyl)methyl-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)	2.16	8.58	-43.83	1	6	1	53	361.289	5	↓ MOL2 SDF SMILES Flexibase

69688228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(5-bromo-2-furyl)methyl-methyl-amino]methyl]-4-phenyl-tetrazole-5-thione 1-[[(5-bromo-2-furyl)methyl-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)	2.25	10.11	-43.72	1	6	1	53	381.279	5	↓ MOL2 SDF SMILES Flexibase

69690047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-4-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]tetrazole-5-thione 1-allyl-4-[[(2R)-2-[(2-methoxyph…

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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)	2.24	10.54	-30.98	1	6	1	49	346.48	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	8.18	-7.56	0	6	0	48	345.472	7	↓ MOL2 SDF SMILES Flexibase

55530425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]tetrazole-5-thione 1-(3,4-dimethylphenyl)-4-[(4-phe…

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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)	3.29	10.6	-8.25	0	6	0	42	380.521	4	↓ MOL2 SDF SMILES Flexibase

55530427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione 1-(3,4-dimethylphenyl)-4-[(4-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)	2.00	10.75	-11.44	0	8	0	68	382.497	4	↓ MOL2 SDF SMILES Flexibase

55530439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]tetrazole-5-thione 1-(3,4-dimethylphenyl)-4-[[4-(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)	3.35	9.89	-9.79	0	7	0	51	410.547	5	↓ MOL2 SDF SMILES Flexibase

69796993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-4-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]tetrazole-5-thione 1-allyl-4-[[(3R)-3-(morpholinome…

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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)	0.68	6.93	-40.96	1	7	1	53	339.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.7	-44.12	1	7	1	53	339.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.71	-7.56	0	7	0	51	338.481	6	↓ MOL2 SDF SMILES Flexibase

69796994

Analogs

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Popular Name: 1-allyl-4-[[(3S)-3-(morpholinomethyl)-1-piperidyl]methyl]tetrazole-5-thione 1-allyl-4-[[(3S)-3-(morpholinome…

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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)	0.68	7.07	-41.27	1	7	1	53	339.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.77	-41.88	1	7	1	53	339.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.73	-7.75	0	7	0	51	338.481	6	↓ MOL2 SDF SMILES Flexibase

48961322

Analogs

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Popular Name: 1-allyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazole-5-thione 1-allyl-4-(3,4-dihydro-1H-isoqui…

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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)	1.43	9.84	-40.6	1	5	1	40	288.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.45	-7.83	0	5	0	39	287.392	4	↓ MOL2 SDF SMILES Flexibase

48961388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[cyclopropylmethyl(methyl)amino]methyl]-4-(p-tolyl)tetrazole-5-thione 1-[[cyclopropylmethyl(methyl)ami…

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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)	1.98	10.67	-38.59	1	5	1	40	290.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	8.24	-6.99	0	5	0	39	289.408	5	↓ MOL2 SDF SMILES Flexibase

48961406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-4-[[cyclopropylmethyl(methyl)amino]methyl]tetrazole-5-thione 1-(4-chlorophenyl)-4-[[cycloprop…

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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)	2.21	10.34	-39.04	1	5	1	40	310.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.01	-5.38	0	5	0	39	309.826	5	↓ MOL2 SDF SMILES Flexibase

49281491

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)	-0.13	4.09	-11.52	0	8	0	68	300.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	6.32	-47.25	1	8	1	70	301.396	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40802
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 = 40802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40802&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": "40802"        

    });
</script>

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