ZINC 12

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ZINC Item

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69661803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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	8.95	-56.92	0	3	-1	45	220.292	4	↓ MOL2 SDF SMILES Flexibase

69661808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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	9.02	-56.93	0	3	-1	45	220.292	4	↓ MOL2 SDF SMILES Flexibase

69666455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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	8.14	-9.39	0	2	0	22	205.301	4	↓ MOL2 SDF SMILES Flexibase

69666459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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	8.19	-9.44	0	2	0	22	205.301	4	↓ MOL2 SDF SMILES Flexibase

69666461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1S)-1-(cyclopropylmethyl)pro…

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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	8.99	-9.57	0	2	0	22	219.328	5	↓ MOL2 SDF SMILES Flexibase

69666464

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole-3-carbaldehyde 1-[(1R)-1-(cyclopropylmethyl)pro…

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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	9.09	-9.34	0	2	0	22	219.328	5	↓ MOL2 SDF SMILES Flexibase

69669560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S)-2-cyclopropyl-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)	2.31	8.15	-7.65	2	3	0	55	217.316	3	↓ MOL2 SDF SMILES Flexibase

69669567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R)-2-cyclopropyl-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)	2.31	8.18	-7.6	2	3	0	55	217.316	3	↓ MOL2 SDF SMILES Flexibase

69669589

Analogs

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Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]pyrrole-2-carbaldehyde 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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)	2.45	7.21	-7.05	0	2	0	22	177.247	4	↓ MOL2 SDF SMILES Flexibase

69669592

Analogs

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Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]pyrrole-2-carbaldehyde 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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)	2.45	7.25	-6.96	0	2	0	22	177.247	4	↓ MOL2 SDF SMILES Flexibase

69669597

Analogs

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Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]pyrrole-2-carbaldehyde 1-[(1S)-1-(cyclopropylmethyl)pro…

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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)	2.96	8.36	-7.44	0	2	0	22	191.274	5	↓ MOL2 SDF SMILES Flexibase

69669599

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]pyrrole-2-carbaldehyde 1-[(1R)-1-(cyclopropylmethyl)pro…

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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)	2.96	8.18	-6.8	0	2	0	22	191.274	5	↓ MOL2 SDF SMILES Flexibase

69669603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]pyrrole-2-carboxylic 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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	8.06	-50.66	0	3	-1	45	192.238	4	↓ MOL2 SDF SMILES Flexibase

69669608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]pyrrole-2-carboxylic 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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	8.11	-50.58	0	3	-1	45	192.238	4	↓ MOL2 SDF SMILES Flexibase

69669611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]pyrrole-2-carboxylic 1-[(1S)-1-(cyclopropylmethyl)pro…

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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	9.2	-52.52	0	3	-1	45	206.265	5	↓ MOL2 SDF SMILES Flexibase

69669615

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]pyrrole-2-carboxylic 1-[(1R)-1-(cyclopropylmethyl)pro…

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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	9.03	-50.99	0	3	-1	45	206.265	5	↓ MOL2 SDF SMILES Flexibase

69669620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]pyrrole 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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)	2.42	7.76	-2.82	0	1	0	5	149.237	3	↓ MOL2 SDF SMILES Flexibase

69669624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]pyrrole 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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)	2.42	7.76	-2.82	0	1	0	5	149.237	3	↓ MOL2 SDF SMILES Flexibase

69669627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole 1-[(1S)-2-cyclopropyl-1-methyl-e…

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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)	2.87	8.52	-3.5	0	1	0	5	177.291	3	↓ MOL2 SDF SMILES Flexibase

69669631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrole 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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)	2.87	8.53	-3.49	0	1	0	5	177.291	3	↓ MOL2 SDF SMILES Flexibase

69669637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]pyrrole 1-[(1S)-1-(cyclopropylmethyl)pro…

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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)	2.93	8.74	-2.56	0	1	0	5	163.264	4	↓ MOL2 SDF SMILES Flexibase

69669640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]pyrrole 1-[(1R)-1-(cyclopropylmethyl)pro…

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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)	2.93	8.69	-2.65	0	1	0	5	163.264	4	↓ MOL2 SDF SMILES Flexibase

69669649

Analogs

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Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole 1-[(1S)-1-(cyclopropylmethyl)pro…

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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	9.29	-3.4	0	1	0	5	191.318	4	↓ MOL2 SDF SMILES Flexibase

69669654

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole 1-[(1R)-1-(cyclopropylmethyl)pro…

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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	9.41	-3.28	0	1	0	5	191.318	4	↓ MOL2 SDF SMILES Flexibase

70104112

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1S)-2-cyclo…

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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	10.01	-5.4	0	2	0	22	267.8	5	↓ MOL2 SDF SMILES Flexibase

70104113

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1R)-2-cyclo…

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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	10.1	-5.38	0	2	0	22	267.8	5	↓ MOL2 SDF SMILES Flexibase

70104114

Analogs

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Popular Name: (2S)-2-chloro-1-[1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1S)-2-cyclo…

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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	10.27	-7.18	0	2	0	22	267.8	5	↓ MOL2 SDF SMILES Flexibase

70104115

Analogs

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Popular Name: (2S)-2-chloro-1-[1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1R)-2-cyclo…

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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	10.36	-7.08	0	2	0	22	267.8	5	↓ MOL2 SDF SMILES Flexibase

70104116

Analogs

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Popular Name: 2-chloro-1-[1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S)-2-cyclopropy…

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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)	2.92	9.62	-7.41	0	2	0	22	253.773	5	↓ MOL2 SDF SMILES Flexibase

70104117

Analogs

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Popular Name: 2-chloro-1-[1-[(1R)-2-cyclopropyl-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R)-2-cyclopropy…

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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)	2.92	9.7	-7.36	0	2	0	22	253.773	5	↓ MOL2 SDF SMILES Flexibase

70104118

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1S)-1-(cycl…

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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)	3.79	10.86	-5.38	0	2	0	22	281.827	6	↓ MOL2 SDF SMILES Flexibase

70104119

Analogs

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Popular Name: (2R)-2-chloro-1-[1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-[(1R)-1-(cycl…

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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)	3.79	10.93	-5.3	0	2	0	22	281.827	6	↓ MOL2 SDF SMILES Flexibase

70104120

Analogs

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Popular Name: (2S)-2-chloro-1-[1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1S)-1-(cycl…

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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)	3.79	11.12	-7.11	0	2	0	22	281.827	6	↓ MOL2 SDF SMILES Flexibase

70104121

Analogs

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Popular Name: (2S)-2-chloro-1-[1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-[(1R)-1-(cycl…

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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)	3.79	11.23	-6.96	0	2	0	22	281.827	6	↓ MOL2 SDF SMILES Flexibase

70104122

Analogs

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Popular Name: 2-chloro-1-[1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1S)-1-(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)	3.43	10.46	-7.36	0	2	0	22	267.8	6	↓ MOL2 SDF SMILES Flexibase

70104123

Analogs

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Popular Name: 2-chloro-1-[1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-[(1R)-1-(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)	3.43	10.57	-7.16	0	2	0	22	267.8	6	↓ MOL2 SDF SMILES Flexibase

70104124

Analogs

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Popular Name: 2-amino-1-[(1S)-1-(cyclopropylmethyl)propyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1S)-1-(cyclopropylme…

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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)	2.82	9.28	-8.26	2	3	0	55	231.343	4	↓ MOL2 SDF SMILES Flexibase

70104125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-[(1R)-1-(cyclopropylmethyl)propyl]-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-[(1R)-1-(cyclopropylme…

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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)	2.82	9.11	-7.59	2	3	0	55	231.343	4	↓ MOL2 SDF SMILES Flexibase

70105200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1S)-1-(cyclopropylmethyl)pro…

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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)	2.87	9.79	-58.42	0	3	-1	45	234.319	5	↓ MOL2 SDF SMILES Flexibase

70105201

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]-2,5-dimethyl-pyrrole-3-carboxylic 1-[(1R)-1-(cyclopropylmethyl)pro…

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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)	2.87	9.9	-57.2	0	3	-1	45	234.319	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 384075
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 = 384075 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=384075&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": "384075"        

    });
</script>

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