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35369794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethyl-hexan-1-one (3R)-1-[4-(2-chlorobenzoyl)-1-th…

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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)	4.71	12.1	-13.63	0	4	0	41	437.049	5	↓ MOL2 SDF SMILES Flexibase

35369795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethyl-hexan-1-one (3S)-1-[4-(2-chlorobenzoyl)-1-th…

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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)	4.71	11.9	-13.55	0	4	0	41	437.049	5	↓ MOL2 SDF SMILES Flexibase

35369800

Analogs

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Popular Name: 1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-butan-1-one 1-[4-(2,4-dichlorobenzoyl)-1-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)	4.35	10.73	-10.52	0	4	0	41	429.413	3	↓ MOL2 SDF SMILES Flexibase

35369801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethyl-hexan-1-one (3R)-1-[4-(2,4-dichlorobenzoyl)-…

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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)	5.36	12.61	-12.98	0	4	0	41	471.494	5	↓ MOL2 SDF SMILES Flexibase

35369802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethyl-hexan-1-one (3S)-1-[4-(2,4-dichlorobenzoyl)-…

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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)	5.36	12.35	-12.97	0	4	0	41	471.494	5	↓ MOL2 SDF SMILES Flexibase

35369805

Analogs

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Popular Name: 1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methoxy-ethanone 1-[4-(2,4-dichlorobenzoyl)-1-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	8.22	-15.19	0	5	0	50	403.331	3	↓ MOL2 SDF SMILES Flexibase

35369806

Analogs

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Popular Name: 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone 1-[4-(3-nitrobenzoyl)-1-thia-4,8…

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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)	1.07	7.78	-18.92	0	7	0	86	349.412	2	↓ MOL2 SDF SMILES Flexibase

35369808

Analogs

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Popular Name: ethyl ethyl

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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)	1.50	10.26	-18.52	0	9	0	113	435.502	7	↓ MOL2 SDF SMILES Flexibase

35369809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide N,N-dimethyl-4-(3-nitrobenzoyl)-…

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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)	1.21	8.14	-21.27	0	8	0	90	378.454	2	↓ MOL2 SDF SMILES Flexibase

35369829

Analogs

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Popular Name: ethyl ethyl

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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)	1.68	9.61	-14.06	0	6	0	67	408.495	6	↓ MOL2 SDF SMILES Flexibase

35369841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide N-ethyl-4-(4-nitrobenzoyl)-1-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)	2.31	7.48	-17.15	1	8	0	98	378.454	3	↓ MOL2 SDF SMILES Flexibase

35369867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide N-butyl-4-(2,4-dichlorobenzoyl)-…

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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)	4.69	9.31	-15.08	1	5	0	53	430.401	4	↓ MOL2 SDF SMILES Flexibase

35369877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.14	8.51	-20.91	1	10	0	125	436.49	6	↓ MOL2 SDF SMILES Flexibase

35369888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	7.88	-16.43	1	7	0	79	409.483	5	↓ MOL2 SDF SMILES Flexibase

35369895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(4-methoxyphenyl)methanone (8-butylsulfonyl-1-thia-4,8-diaz…

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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)	2.64	6.33	-13.8	0	6	0	67	412.577	6	↓ MOL2 SDF SMILES Flexibase

35369914

Analogs

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Popular Name: 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[4-(4-tert-butylbenzoyl)-1-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)	3.67	10.17	-11.38	0	4	0	41	374.55	3	↓ MOL2 SDF SMILES Flexibase

35369917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethyl-hexan-1-one (2R)-1-[4-(4-tert-butylbenzoyl)-…

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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)	5.99	13.49	-10.84	0	4	0	41	444.685	7	↓ MOL2 SDF SMILES Flexibase

35369918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethyl-hexan-1-one (2S)-1-[4-(4-tert-butylbenzoyl)-…

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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)	5.99	13.19	-10.92	0	4	0	41	444.685	7	↓ MOL2 SDF SMILES Flexibase

35369922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methoxy-ethanone 1-[4-(4-tert-butylbenzoyl)-1-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)	2.78	9.57	-14.1	0	5	0	50	390.549	4	↓ MOL2 SDF SMILES Flexibase

35369923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[4-(3-bromobenzoyl)-1-thia-4,8…

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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)	2.75	8.46	-13.61	0	4	0	41	397.338	2	↓ MOL2 SDF SMILES Flexibase

35369925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(3-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-methyl-butan-1-one 1-[4-(3-bromobenzoyl)-1-thia-4,8…

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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)	3.53	9.82	-12.86	0	4	0	41	425.392	3	↓ MOL2 SDF SMILES Flexibase

35369926

Analogs

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Popular Name: ethyl ethyl

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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)	2.35	10.18	-13.03	0	6	0	67	469.401	6	↓ MOL2 SDF SMILES Flexibase

35369943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-bromobenzoyl)-N-tert-butyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide 4-(3-bromobenzoyl)-N-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)	3.94	8.61	-14.37	1	5	0	53	440.407	2	↓ MOL2 SDF SMILES Flexibase

35370027

Analogs

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Popular Name: 2-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone 2-chloro-1-[4-(2-methylbenzoyl)-…

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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)	2.10	8.38	-11.94	0	4	0	41	352.887	2	↓ MOL2 SDF SMILES Flexibase

35370035

Analogs

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Popular Name: 3-chloro-2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 3-chloro-2,2-dimethyl-1-[4-(2-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)	3.25	9.71	-9.28	0	4	0	41	394.968	3	↓ MOL2 SDF SMILES Flexibase

35370045

Analogs

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Popular Name: 3-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 3-chloro-1-[4-(2-methylbenzoyl)-…

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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)	2.37	9.14	-9.61	0	4	0	41	366.914	3	↓ MOL2 SDF SMILES Flexibase

35370046

Analogs

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Popular Name: (2R)-2-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (2R)-2-chloro-1-[4-(2-methylbenz…

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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	9.04	-10.59	0	4	0	41	366.914	2	↓ MOL2 SDF SMILES Flexibase

35370047

Analogs

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Popular Name: (2S)-2-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (2S)-2-chloro-1-[4-(2-methylbenz…

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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	9.05	-10.57	0	4	0	41	366.914	2	↓ MOL2 SDF SMILES Flexibase

35370060

Analogs

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Popular Name: 1-[4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[4-(3,4-dichlorobenzoyl)-1-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)	3.25	8.82	-13.74	0	4	0	41	387.332	2	↓ MOL2 SDF SMILES Flexibase

35370064

Analogs

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Popular Name: ethyl ethyl

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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)	2.85	10.53	-13.08	0	6	0	67	459.395	6	↓ MOL2 SDF SMILES Flexibase

35370065

Analogs

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Popular Name: 4-(3,4-dichlorobenzoyl)-N,N-dimethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide 4-(3,4-dichlorobenzoyl)-N,N-dime…

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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)	2.56	8.41	-15.69	0	5	0	44	402.347	1	↓ MOL2 SDF SMILES Flexibase

35370069

Analogs

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Popular Name: 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 1-[4-(3-chlorobenzoyl)-1-thia-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)	2.62	8.36	-13.69	0	4	0	41	352.887	2	↓ MOL2 SDF SMILES Flexibase

35370070

Analogs

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Popular Name: 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one 1-[4-(3-chlorobenzoyl)-1-thia-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)	3.18	9.12	-13.5	0	4	0	41	366.914	3	↓ MOL2 SDF SMILES Flexibase

35370071

Analogs

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Popular Name: 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]pentan-1-one 1-[4-(3-chlorobenzoyl)-1-thia-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)	3.69	9.9	-13.52	0	4	0	41	380.941	4	↓ MOL2 SDF SMILES Flexibase

35370075

Analogs

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Popular Name: 1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one 1-[4-(3-chlorobenzoyl)-1-thia-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)	4.19	10.68	-13.46	0	4	0	41	394.968	5	↓ MOL2 SDF SMILES Flexibase

35370076

Analogs

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Popular Name: 3-chloro-1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethyl-propan-1-one 3-chloro-1-[4-(3-chlorobenzoyl)-…

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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)	3.51	9.48	-11.8	0	4	0	41	415.386	3	↓ MOL2 SDF SMILES Flexibase

35370083

Analogs

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Popular Name: 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one 3-chloro-2,2-dimethyl-1-[4-(3-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)	3.28	9.59	-10.53	0	4	0	41	394.968	3	↓ MOL2 SDF SMILES Flexibase

35370084

Analogs

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Popular Name: (3S)-3,5,5-trimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one (3S)-3,5,5-trimethyl-1-[4-(3-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)	4.50	12.05	-11.29	0	4	0	41	416.631	5	↓ MOL2 SDF SMILES Flexibase

35370085

Analogs

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Popular Name: (3R)-3,5,5-trimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one (3R)-3,5,5-trimethyl-1-[4-(3-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)	4.50	12.31	-10.84	0	4	0	41	416.631	5	↓ MOL2 SDF SMILES Flexibase

35370093

Analogs

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Popular Name: ethyl ethyl

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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)	1.99	10.22	-11.38	0	6	0	67	404.532	6	↓ MOL2 SDF SMILES Flexibase

35370159

Analogs

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Popular Name: 4-(3-chlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide 4-(3-chlorobenzoyl)-N-ethyl-1-th…

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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)	3.00	7.3	-15.41	1	5	0	53	367.902	2	↓ MOL2 SDF SMILES Flexibase

35370160

Analogs

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Popular Name: N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide N-tert-butyl-4-(3-chlorobenzoyl)…

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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)	3.81	8.51	-14.37	1	5	0	53	395.956	2	↓ MOL2 SDF SMILES Flexibase

35370170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.63	8.51	-12.61	1	7	0	79	405.52	5	↓ MOL2 SDF SMILES Flexibase

35370197

Analogs

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Popular Name: (8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(m-tolyl)methanone (8-butylsulfonyl-1-thia-4,8-diaz…

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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)	3.01	7.7	-12.01	0	5	0	58	396.578	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16508
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 = 16508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16508&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": "16508"        

    });
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