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ZINC Item

Suppliers, Protomers, & Similar Substances

20616103

Analogs

3216140

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[4,5-d]pyrazole-5-carboxamide 3-methyl-1-phenyl-N-[(1R)-1-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)	4.34	10.6	-11.53	1	4	0	47	361.47	4	↓ MOL2 SDF SMILES Flexibase

20616104

Analogs

3216140

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[4,5-d]pyrazole-5-carboxamide 3-methyl-1-phenyl-N-[(1S)-1-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)	4.34	10.6	-11.45	1	4	0	47	361.47	4	↓ MOL2 SDF SMILES Flexibase

20616107

Analogs

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Popular Name: N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carboxamide N-[(1R)-1-(4-methoxyphenyl)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)	4.40	9.92	-12.99	1	5	0	56	391.496	5	↓ MOL2 SDF SMILES Flexibase

20616108

Analogs

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Popular Name: N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carboxamide N-[(1S)-1-(4-methoxyphenyl)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)	4.40	9.92	-12.86	1	5	0	56	391.496	5	↓ MOL2 SDF SMILES Flexibase

13256736

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(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)	3.26	11.34	-51.85	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

13256737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(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)	3.26	11.47	-51.62	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

13256744

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3S)-3-(4-chlorophenyl)-3-[[1-(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)	3.42	11.4	-49.78	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13256745

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3R)-3-(4-chlorophenyl)-3-[[1-(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)	3.42	11.54	-49.33	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13256986

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3S)-3-(4-chlorophenyl)-3-[[1-(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)	4.12	11.86	-51.13	1	6	-1	87	473.361	6	↓ MOL2 SDF SMILES Flexibase

13256987

Analogs

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3R)-3-(4-chlorophenyl)-3-[[1-(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)	4.12	11.99	-51.69	1	6	-1	87	473.361	6	↓ MOL2 SDF SMILES Flexibase

13257098

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	2.23	9.38	-59.32	1	8	-1	106	464.523	8	↓ MOL2 SDF SMILES Flexibase

13257099

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	2.23	10.02	-56.14	1	8	-1	106	464.523	8	↓ MOL2 SDF SMILES Flexibase

13257106

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino] (3R)-3-(3,4-dimethoxyphenyl)-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)	2.39	10.2	-53.59	1	8	-1	106	482.513	8	↓ MOL2 SDF SMILES Flexibase

13257107

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino] (3S)-3-(3,4-dimethoxyphenyl)-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)	2.39	10.09	-54.05	1	8	-1	106	482.513	8	↓ MOL2 SDF SMILES Flexibase

13257336

Analogs

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Popular Name: (3R)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(3,4-dimethoxyphenyl) (3R)-3-[[1-(3-chlorophenyl)-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)	3.09	10.66	-55.95	1	8	-1	106	498.968	8	↓ MOL2 SDF SMILES Flexibase

13257337

Analogs

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Popular Name: (3S)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(3,4-dimethoxyphenyl) (3S)-3-[[1-(3-chlorophenyl)-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)	3.09	10.55	-55.38	1	8	-1	106	498.968	8	↓ MOL2 SDF SMILES Flexibase

13257661

Analogs

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Popular Name: (3S)-3-(4-fluorophenyl)-3-[[3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[4,5-d]pyrazole-5-carbonyl]a (3S)-3-(4-fluorophenyl)-3-[[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)	3.83	11.9	-51.17	1	6	-1	87	490.458	7	↓ MOL2 SDF SMILES Flexibase

13257662

Analogs

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Popular Name: (3R)-3-(4-fluorophenyl)-3-[[3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[4,5-d]pyrazole-5-carbonyl]a (3R)-3-(4-fluorophenyl)-3-[[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)	3.83	12.04	-49.89	1	6	-1	87	490.458	7	↓ MOL2 SDF SMILES Flexibase

13257667

Analogs

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Popular Name: (3S)-3-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(4-fluorophenyl)-3-[(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)	2.74	10.89	-51.93	1	6	-1	87	422.461	6	↓ MOL2 SDF SMILES Flexibase

13257668

Analogs

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Popular Name: (3R)-3-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(4-fluorophenyl)-3-[(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)	2.74	11.02	-51.67	1	6	-1	87	422.461	6	↓ MOL2 SDF SMILES Flexibase

13257681

Analogs

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Popular Name: (3S)-3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3S)-3-(4-fluorophenyl)-3-[[1-(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)	2.91	10.95	-49.81	1	6	-1	87	440.451	6	↓ MOL2 SDF SMILES Flexibase

13257682

Analogs

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Popular Name: (3R)-3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3R)-3-(4-fluorophenyl)-3-[[1-(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)	2.91	11.09	-49.39	1	6	-1	87	440.451	6	↓ MOL2 SDF SMILES Flexibase

13257925

Analogs

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Popular Name: (3S)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propa (3S)-3-[[1-(3-chlorophenyl)-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)	3.61	11.4	-51.17	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13257926

Analogs

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Popular Name: (3R)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-fluorophenyl)propa (3R)-3-[[1-(3-chlorophenyl)-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)	3.61	11.54	-51.66	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13258063

Analogs

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Popular Name: (3R)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(3-methyl-1-phenyl-thien…

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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	11.63	-54.6	1	6	-1	87	418.498	6	↓ MOL2 SDF SMILES Flexibase

13258064

Analogs

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Popular Name: (3S)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(3-methyl-1-phenyl-thien…

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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	11.54	-55.08	1	6	-1	87	418.498	6	↓ MOL2 SDF SMILES Flexibase

13258077

Analogs

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Popular Name: (3R)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[1-(4-fluorophenyl)-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)	3.19	11.7	-52.2	1	6	-1	87	436.488	6	↓ MOL2 SDF SMILES Flexibase

13258078

Analogs

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Popular Name: (3S)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[1-(4-fluorophenyl)-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)	3.19	11.56	-52.65	1	6	-1	87	436.488	6	↓ MOL2 SDF SMILES Flexibase

13258321

Analogs

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Popular Name: (3R)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(p-tolyl)propanoic (3R)-3-[[1-(3-chlorophenyl)-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)	3.89	12.15	-54.69	1	6	-1	87	452.943	6	↓ MOL2 SDF SMILES Flexibase

13258322

Analogs

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Popular Name: (3S)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(p-tolyl)propanoic (3S)-3-[[1-(3-chlorophenyl)-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)	3.89	12.01	-54.07	1	6	-1	87	452.943	6	↓ MOL2 SDF SMILES Flexibase

13259015

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(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)	3.21	11.47	-56.55	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

13259016

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(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)	3.21	11.05	-51.9	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

13259023

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3S)-3-(2-chlorophenyl)-3-[[1-(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)	3.37	11.58	-54.49	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13259024

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3R)-3-(2-chlorophenyl)-3-[[1-(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)	3.37	11.11	-49.38	1	6	-1	87	456.906	6	↓ MOL2 SDF SMILES Flexibase

13259265

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3S)-3-(2-chlorophenyl)-3-[[1-(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)	4.07	12.03	-55.8	1	6	-1	87	473.361	6	↓ MOL2 SDF SMILES Flexibase

13259266

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]propa (3R)-3-(2-chlorophenyl)-3-[[1-(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)	4.07	11.57	-51.94	1	6	-1	87	473.361	6	↓ MOL2 SDF SMILES Flexibase

13427166

Analogs

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Popular Name: (3R)-3-(4-methoxyphenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3R)-3-(4-methoxyphenyl)-3-[(3-m…

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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	10.24	-54.44	1	7	-1	96	434.497	7	↓ MOL2 SDF SMILES Flexibase

13427167

Analogs

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Popular Name: (3S)-3-(4-methoxyphenyl)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]propanoic (3S)-3-(4-methoxyphenyl)-3-[(3-m…

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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	10.17	-55	1	7	-1	96	434.497	7	↓ MOL2 SDF SMILES Flexibase

13427182

Analogs

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Popular Name: (3R)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)prop (3R)-3-[[1-(4-fluorophenyl)-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)	2.80	10.31	-52.09	1	7	-1	96	452.487	7	↓ MOL2 SDF SMILES Flexibase

13427183

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Popular Name: (3S)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)prop (3S)-3-[[1-(4-fluorophenyl)-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)	2.80	10.18	-52.56	1	7	-1	96	452.487	7	↓ MOL2 SDF SMILES Flexibase

13427541

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Popular Name: (3R)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)prop (3R)-3-[[1-(3-chlorophenyl)-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)	3.50	10.76	-54.51	1	7	-1	96	468.942	7	↓ MOL2 SDF SMILES Flexibase

13427542

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Popular Name: (3S)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)prop (3S)-3-[[1-(3-chlorophenyl)-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)	3.50	10.64	-53.93	1	7	-1	96	468.942	7	↓ MOL2 SDF SMILES Flexibase

13427750

Analogs

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Popular Name: (3S)-3-[[3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-prop (3S)-3-[[3-methyl-1-[3-(trifluor…

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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)	3.66	11.84	-53.83	1	6	-1	87	472.468	7	↓ MOL2 SDF SMILES Flexibase

13427751

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Popular Name: (3R)-3-[[3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-prop (3R)-3-[[3-methyl-1-[3-(trifluor…

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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)	3.66	11.97	-52.47	1	6	-1	87	472.468	7	↓ MOL2 SDF SMILES Flexibase

13427756

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Popular Name: (3S)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]-3-phenyl-propanoic (3S)-3-[(3-methyl-1-phenyl-thien…

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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	10.86	-54.97	1	6	-1	87	404.471	6	↓ MOL2 SDF SMILES Flexibase

13427757

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Popular Name: (3R)-3-[(3-methyl-1-phenyl-thieno[4,5-d]pyrazole-5-carbonyl)amino]-3-phenyl-propanoic (3R)-3-[(3-methyl-1-phenyl-thien…

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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	10.13	-57.03	1	6	-1	87	404.471	6	↓ MOL2 SDF SMILES Flexibase

13427772

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Popular Name: (3S)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[1-(4-fluorophenyl)-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)	2.74	10.93	-52.74	1	6	-1	87	422.461	6	↓ MOL2 SDF SMILES Flexibase

13427773

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Popular Name: (3R)-3-[[1-(4-fluorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[1-(4-fluorophenyl)-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)	2.74	11.02	-52.06	1	6	-1	87	422.461	6	↓ MOL2 SDF SMILES Flexibase

13428026

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Popular Name: (3S)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-propanoic (3S)-3-[[1-(3-chlorophenyl)-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)	3.44	11.34	-53.96	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

13428027

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Popular Name: (3R)-3-[[1-(3-chlorophenyl)-3-methyl-thieno[4,5-d]pyrazole-5-carbonyl]amino]-3-phenyl-propanoic (3R)-3-[[1-(3-chlorophenyl)-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)	3.44	11.47	-54.61	1	6	-1	87	438.916	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 75114
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 = 75114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75114&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": "75114"        

    });
</script>

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