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ZINC Item

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50245595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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)	-0.63	1.32	-53.46	3	5	1	66	209.273	2	↓ MOL2 SDF SMILES Flexibase

50245596

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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)	-0.63	1.34	-53.57	3	5	1	66	209.273	2	↓ MOL2 SDF SMILES Flexibase

36974328

Analogs

49221659

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(1H-pyrazole-3-carbonyl)p…

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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)	-1.82	3.31	-57.03	1	6	-1	89	208.197	2	↓ MOL2 SDF SMILES Flexibase

36974330

Analogs

49221659

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(1H-pyrazole-3-carbonyl)p…

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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)	-1.82	3.93	-57.21	1	6	-1	89	208.197	2	↓ MOL2 SDF SMILES Flexibase

2806710

Analogs

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Popular Name: (4-iodo-2-methyl-pyrazol-3-yl)-pyrrolidino-methanone (4-iodo-2-methyl-pyrazol-3-yl)-p…

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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)	1.48	-0.74	-8.36	0	4	0	38	305.119	1	↓ MOL2 SDF SMILES Flexibase

2807253

Analogs

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Popular Name: (2-methyl-4-nitro-pyrazol-3-yl)-pyrrolidino-methanone (2-methyl-4-nitro-pyrazol-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)	0.35	0.53	-12.47	0	7	0	83	224.22	2	↓ MOL2 SDF SMILES Flexibase

62913151

Analogs

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Popular Name: (3R)-1-(2-ethyl-5-isopropyl-pyrazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(2-ethyl-5-isopropyl-pyra…

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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)	1.71	7.05	-49.29	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62913152

Analogs

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Popular Name: (3S)-1-(2-ethyl-5-isopropyl-pyrazole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(2-ethyl-5-isopropyl-pyra…

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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)	1.71	7.16	-53.57	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62913647

Analogs

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Popular Name: (3S)-3-methyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(1H-pyrazole-3-c…

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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)	-0.01	3.44	-49.44	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

62913648

Analogs

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Popular Name: (3R)-3-methyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(1H-pyrazole-3-c…

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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)	-0.01	3.54	-53.29	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

62914057

Analogs

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Popular Name: (3S)-3-methyl-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(2-methylpyrazol…

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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)	0.06	4.35	-50.3	0	6	-1	78	236.251	2	↓ MOL2 SDF SMILES Flexibase

62914058

Analogs

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Popular Name: (3R)-3-methyl-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(2-methylpyrazol…

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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)	0.06	4.46	-54.18	0	6	-1	78	236.251	2	↓ MOL2 SDF SMILES Flexibase

62915264

Analogs

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Popular Name: (3S)-3-ethyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1H-pyrazole-3-ca…

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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)	0.32	3.99	-43.68	1	6	-1	89	236.251	3	↓ MOL2 SDF SMILES Flexibase

62915265

Analogs

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Popular Name: (3R)-3-ethyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1H-pyrazole-3-ca…

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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)	0.32	4.02	-52.74	1	6	-1	89	236.251	3	↓ MOL2 SDF SMILES Flexibase

62916468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(2-methylpyrazole…

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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)	0.39	4.92	-44.56	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase

62916469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(2-methylpyrazole…

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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)	0.39	4.94	-53.68	0	6	-1	78	250.278	3	↓ MOL2 SDF SMILES Flexibase

62923030

Analogs

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Popular Name: (3S)-3-propyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(1H-pyrazole-3-c…

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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)	0.88	4.75	-44.02	1	6	-1	89	250.278	4	↓ MOL2 SDF SMILES Flexibase

62923032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(1H-pyrazole-3-c…

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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)	0.88	4.79	-53.01	1	6	-1	89	250.278	4	↓ MOL2 SDF SMILES Flexibase

62923393

Analogs

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Popular Name: (3S)-1-(2-methylpyrazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(2-methylpyrazole-3-carbo…

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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)	0.95	5.68	-44.86	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase

62923396

Analogs

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Popular Name: (3R)-1-(2-methylpyrazole-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(2-methylpyrazole-3-carbo…

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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)	0.95	5.71	-54.01	0	6	-1	78	264.305	4	↓ MOL2 SDF SMILES Flexibase

69906499

Analogs

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Popular Name: (2R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(5-methyl-1H-pyrazole-3-c…

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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)	-1.60	3.93	-57.67	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

69906500

Analogs

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Popular Name: (2S)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(5-methyl-1H-pyrazole-3-c…

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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)	-1.60	4.15	-57.71	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

69906531

Analogs

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Popular Name: (3S)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-1-(5-methyl-1H-pyrazole-3-c…

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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)	-0.03	3.56	-46.78	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

69906532

Analogs

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Popular Name: (3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-1-(5-methyl-1H-pyrazole-3-c…

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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)	-0.03	3.56	-46.41	1	6	-1	89	222.224	2	↓ MOL2 SDF SMILES Flexibase

40770990

Analogs

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Popular Name: (4-chloro-2-ethyl-5-methyl-pyrazol-3-yl)-pyrrolidin-1-yl-methanone (4-chloro-2-ethyl-5-methyl-pyraz…

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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)	1.67	5.6	-9.26	0	4	0	38	241.722	2	↓ MOL2 SDF SMILES Flexibase

67433186

Analogs

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Popular Name: (2S,4R)-4-amino-N,N-diethyl-1-(2-ethyl-5-methyl-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide (2S,4R)-4-amino-N,N-diethyl-1-(2…

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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)	-0.25	4.11	-69.81	3	7	1	86	322.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	3.82	-15.23	2	7	0	84	321.425	5	↓ MOL2 SDF SMILES Flexibase

67946674

Analogs

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Popular Name: (2S,4R)-4-amino-N-methyl-1-(2-propylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide (2S,4R)-4-amino-N-methyl-1-(2-pr…

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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)	-0.97	0.76	-69.86	4	7	1	95	280.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	0.46	-15.46	3	7	0	93	279.344	4	↓ MOL2 SDF SMILES Flexibase

42144856

Analogs

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Popular Name: 2-[(2R)-1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1H-pyrazole-3-carbony…

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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)	-0.10	4.97	-63.44	1	6	-1	89	222.224	3	↓ MOL2 SDF SMILES Flexibase

42144857

Analogs

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Popular Name: 2-[(2S)-1-(1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(1H-pyrazole-3-carbony…

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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)	-0.10	5.12	-64.22	1	6	-1	89	222.224	3	↓ MOL2 SDF SMILES Flexibase

42145240

Analogs

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Popular Name: 2-[(2R)-1-(2-ethyl-5-isopropyl-pyrazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(2-ethyl-5-isopropyl-p…

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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)	1.62	7.97	-65.67	0	6	-1	78	292.359	5	↓ MOL2 SDF SMILES Flexibase

42145241

Analogs

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Popular Name: 2-[(2S)-1-(2-ethyl-5-isopropyl-pyrazole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(2-ethyl-5-isopropyl-p…

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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)	1.62	8.01	-63.7	0	6	-1	78	292.359	5	↓ MOL2 SDF SMILES Flexibase

42434346

Analogs

42434347

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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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)	-0.18	0.91	-9.44	1	5	0	58	209.249	2	↓ MOL2 SDF SMILES Flexibase

42434347

Analogs

42434346

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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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)	-0.18	0.91	-9.49	1	5	0	58	209.249	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10325
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 = 10325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10325&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": "10325"        

    });
</script>

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