ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

32955942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-isopropylsulfonyl-benzamide N-(cyclopropylmethyl)-2-isopropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.45	-16.84	1	4	0	63	281.377	5	↓ MOL2 SDF SMILES Flexibase

32955945

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-propylsulfonyl-benzamide N-(cyclopropylmethyl)-2-propylsu…

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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	5.5	-16.95	1	4	0	63	281.377	6	↓ MOL2 SDF SMILES Flexibase

19433796

Analogs

37870851

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Popular Name: 4-cyano-N-(cyclopropylmethyl)benzamide 4-cyano-N-(cyclopropylmethyl)ben…

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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)	1.76	5.66	-11.67	1	3	0	53	200.241	3	↓ MOL2 SDF SMILES Flexibase

53661565

Analogs

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Popular Name: 3-(2-aminoethyl)-N-(cyclopropylmethyl)benzamide 3-(2-aminoethyl)-N-(cyclopropylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	3.97	-49.06	4	3	1	57	219.308	5	↓ MOL2 SDF SMILES Flexibase

53662098

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-cyclopropylethyl]benzamide 3-(2-aminoethyl)-N-[(1S)-1-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)	1.29	4.58	-48.67	4	3	1	57	233.335	5	↓ MOL2 SDF SMILES Flexibase

53662101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-cyclopropylethyl]benzamide 3-(2-aminoethyl)-N-[(1R)-1-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)	1.29	4.7	-48.89	4	3	1	57	233.335	5	↓ MOL2 SDF SMILES Flexibase

53662175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-cyclopropylethyl]-N-methyl-benzamide 3-(2-aminoethyl)-N-[(1S)-1-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)	1.06	6.12	-49.17	3	3	1	48	247.362	5	↓ MOL2 SDF SMILES Flexibase

53662179

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-benzamide 3-(2-aminoethyl)-N-[(1R)-1-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)	1.06	6.11	-49.29	3	3	1	48	247.362	5	↓ MOL2 SDF SMILES Flexibase

53662296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-(cyclopropylmethyl)-N-propyl-benzamide 3-(2-aminoethyl)-N-(cyclopropylm…

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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)	1.61	7.32	-48.81	3	3	1	48	261.389	7	↓ MOL2 SDF SMILES Flexibase

53662386

Analogs

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Popular Name: 3-(2-aminoethyl)-N-(cyclopropylmethyl)-N-methyl-benzamide 3-(2-aminoethyl)-N-(cyclopropylm…

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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)	0.73	5.74	-49.27	3	3	1	48	233.335	5	↓ MOL2 SDF SMILES Flexibase

53662745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-(cyclopropylmethyl)-N-isopropyl-benzamide 3-(2-aminoethyl)-N-(cyclopropylm…

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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)	1.41	6.82	-48.34	3	3	1	48	261.389	6	↓ MOL2 SDF SMILES Flexibase

53662768

Analogs

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Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)benzamide 3-(2-aminoethyl)-N-[(1S)-1-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)	1.05	5.33	-48.74	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase

53662772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)benzamide 3-(2-aminoethyl)-N-[(1R)-1-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)	1.05	5.56	-50.21	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase

53674252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-4-(ethylamino)-N-methyl-3-nitro-benzamide N-[(1S)-1-cyclopropylethyl]-4-(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	7.76	-14.27	1	6	0	78	291.351	6	↓ MOL2 SDF SMILES Flexibase

53674254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-4-(ethylamino)-N-methyl-3-nitro-benzamide N-[(1R)-1-cyclopropylethyl]-4-(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	7.83	-14.83	1	6	0	78	291.351	6	↓ MOL2 SDF SMILES Flexibase

53674256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S)-1-cyclopropylethyl]-N-methyl-3-nitro-benzamide 4-amino-N-[(1S)-1-cyclopropyleth…

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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)	1.47	6.08	-14.86	2	6	0	92	263.297	4	↓ MOL2 SDF SMILES Flexibase

53674258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R)-1-cyclopropylethyl]-N-methyl-3-nitro-benzamide 4-amino-N-[(1R)-1-cyclopropyleth…

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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)	1.47	6.08	-14.73	2	6	0	92	263.297	4	↓ MOL2 SDF SMILES Flexibase

53674261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclopropylethyl]-2-hydroxy-5-methoxy-N-methyl-benzamide N-[(1S)-1-cyclopropylethyl]-2-hy…

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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	4.62	-10.72	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.54	-55.25	0	4	-1	53	248.302	4	↓ MOL2 SDF SMILES Flexibase

53674264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-2-hydroxy-5-methoxy-N-methyl-benzamide N-[(1R)-1-cyclopropylethyl]-2-hy…

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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	4.68	-10.94	1	4	0	50	249.31	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	5.6	-54.68	0	4	-1	53	248.302	4	↓ MOL2 SDF SMILES Flexibase

13012128

Analogs

13012129

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	8.54	-9.67	0	7	0	92	306.318	6	↓ MOL2 SDF SMILES Flexibase

13012129

Analogs

13012128

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	8.62	-9.78	0	7	0	92	306.318	6	↓ MOL2 SDF SMILES Flexibase

54414423

Analogs

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Popular Name: 3-amino-N-(cyclopropylmethyl)-4-nitro-benzamide 3-amino-N-(cyclopropylmethyl)-4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.37	3.95	-9.33	3	6	0	101	235.243	4	↓ MOL2 SDF SMILES Flexibase

54414424

Analogs

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Popular Name: N-(cyclopropylmethyl)-3-(methylamino)-4-nitro-benzamide N-(cyclopropylmethyl)-3-(methyla…

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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)	1.75	4.89	-9.3	2	6	0	87	249.27	5	↓ MOL2 SDF SMILES Flexibase

54414425

Analogs

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Popular Name: N-(cyclopropylmethyl)-3-(ethylamino)-4-nitro-benzamide N-(cyclopropylmethyl)-3-(ethylam…

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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)	2.12	5.7	-9.03	2	6	0	87	263.297	6	↓ MOL2 SDF SMILES Flexibase

54414426

Analogs

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Popular Name: N-(cyclopropylmethyl)-4-nitro-3-(propylamino)benzamide N-(cyclopropylmethyl)-4-nitro-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)	2.62	6.46	-8.8	2	6	0	87	277.324	7	↓ MOL2 SDF SMILES Flexibase

54414715

Analogs

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Popular Name: 3-amino-N-[(1S)-1-cyclopropylethyl]-4-nitro-benzamide 3-amino-N-[(1S)-1-cyclopropyleth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	4.57	-9.04	3	6	0	101	249.27	4	↓ MOL2 SDF SMILES Flexibase

54414716

Analogs

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Popular Name: 3-amino-N-[(1R)-1-cyclopropylethyl]-4-nitro-benzamide 3-amino-N-[(1R)-1-cyclopropyleth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	4.59	-9.03	3	6	0	101	249.27	4	↓ MOL2 SDF SMILES Flexibase

54414717

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-3-(methylamino)-4-nitro-benzamide N-[(1S)-1-cyclopropylethyl]-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)	2.08	5.51	-9.1	2	6	0	87	263.297	5	↓ MOL2 SDF SMILES Flexibase

54414718

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-3-(methylamino)-4-nitro-benzamide N-[(1R)-1-cyclopropylethyl]-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)	2.08	5.54	-9.12	2	6	0	87	263.297	5	↓ MOL2 SDF SMILES Flexibase

54414719

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-3-(ethylamino)-4-nitro-benzamide N-[(1S)-1-cyclopropylethyl]-3-(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	6.32	-8.84	2	6	0	87	277.324	6	↓ MOL2 SDF SMILES Flexibase

54414720

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-3-(ethylamino)-4-nitro-benzamide N-[(1R)-1-cyclopropylethyl]-3-(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	6.34	-8.86	2	6	0	87	277.324	6	↓ MOL2 SDF SMILES Flexibase

54414721

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-4-nitro-3-(propylamino)benzamide N-[(1S)-1-cyclopropylethyl]-4-ni…

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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)	2.95	7.08	-8.61	2	6	0	87	291.351	7	↓ MOL2 SDF SMILES Flexibase

54414722

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-4-nitro-3-(propylamino)benzamide N-[(1R)-1-cyclopropylethyl]-4-ni…

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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)	2.95	7.11	-8.58	2	6	0	87	291.351	7	↓ MOL2 SDF SMILES Flexibase

54414804

Analogs

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Popular Name: 3-amino-N-[(1S)-1-cyclopropylethyl]-N-methyl-4-nitro-benzamide 3-amino-N-[(1S)-1-cyclopropyleth…

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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)	1.47	6	-9.34	2	6	0	92	263.297	4	↓ MOL2 SDF SMILES Flexibase

54414805

Analogs

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Popular Name: 3-amino-N-[(1R)-1-cyclopropylethyl]-N-methyl-4-nitro-benzamide 3-amino-N-[(1R)-1-cyclopropyleth…

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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)	1.47	6.05	-9.45	2	6	0	92	263.297	4	↓ MOL2 SDF SMILES Flexibase

54414806

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-N-methyl-3-(methylamino)-4-nitro-benzamide N-[(1S)-1-cyclopropylethyl]-N-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)	1.85	6.97	-9.43	1	6	0	78	277.324	5	↓ MOL2 SDF SMILES Flexibase

54414807

Analogs

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Popular Name: N-[(1R)-1-cyclopropylethyl]-N-methyl-3-(methylamino)-4-nitro-benzamide N-[(1R)-1-cyclopropylethyl]-N-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)	1.85	7.02	-9.6	1	6	0	78	277.324	5	↓ MOL2 SDF SMILES Flexibase

54414808

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-3-(ethylamino)-N-methyl-4-nitro-benzamide N-[(1S)-1-cyclopropylethyl]-3-(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	7.74	-9.15	1	6	0	78	291.351	6	↓ MOL2 SDF SMILES Flexibase

54414809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-3-(ethylamino)-N-methyl-4-nitro-benzamide N-[(1R)-1-cyclopropylethyl]-3-(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	7.81	-9.41	1	6	0	78	291.351	6	↓ MOL2 SDF SMILES Flexibase

54414913

Analogs

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Popular Name: 3-amino-N-(cyclopropylmethyl)-N-methyl-4-nitro-benzamide 3-amino-N-(cyclopropylmethyl)-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	5.68	-9.87	2	6	0	92	249.27	4	↓ MOL2 SDF SMILES Flexibase

54414914

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-methyl-3-(methylamino)-4-nitro-benzamide N-(cyclopropylmethyl)-N-methyl-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	6.61	-9.79	1	6	0	78	263.297	5	↓ MOL2 SDF SMILES Flexibase

54414915

Analogs

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Popular Name: N-(cyclopropylmethyl)-3-(ethylamino)-N-methyl-4-nitro-benzamide N-(cyclopropylmethyl)-3-(ethylam…

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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)	1.90	7.43	-9.57	1	6	0	78	277.324	6	↓ MOL2 SDF SMILES Flexibase

54414916

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-methyl-4-nitro-3-(propylamino)benzamide N-(cyclopropylmethyl)-N-methyl-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)	2.40	8.19	-9.39	1	6	0	78	291.351	7	↓ MOL2 SDF SMILES Flexibase

54415007

Analogs

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Popular Name: 3-amino-N-(cyclopropylmethyl)-4-nitro-N-propyl-benzamide 3-amino-N-(cyclopropylmethyl)-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)	2.02	7.29	-8.12	2	6	0	92	277.324	6	↓ MOL2 SDF SMILES Flexibase

54415008

Analogs

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Popular Name: N-(cyclopropylmethyl)-3-(methylamino)-4-nitro-N-propyl-benzamide N-(cyclopropylmethyl)-3-(methyla…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	8.25	-8.12	1	6	0	78	291.351	7	↓ MOL2 SDF SMILES Flexibase

54415264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-(cyclopropylmethyl)-N-isopropyl-4-nitro-benzamide 3-amino-N-(cyclopropylmethyl)-N-…

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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	6.8	-9.32	2	6	0	92	277.324	5	↓ MOL2 SDF SMILES Flexibase

54415265

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-isopropyl-3-(methylamino)-4-nitro-benzamide N-(cyclopropylmethyl)-N-isopropy…

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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)	2.19	7.77	-9.51	1	6	0	78	291.351	6	↓ MOL2 SDF SMILES Flexibase

54415441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(3-fluoro-4-nitro-benzoyl)amino]propanoic (2R)-2-cyclopropyl-2-[(3-fluoro-…

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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	7.55	-54.96	1	7	-1	115	295.246	5	↓ MOL2 SDF SMILES Flexibase

54415442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-[(3-fluoro-4-nitro-benzoyl)amino]propanoic (2S)-2-cyclopropyl-2-[(3-fluoro-…

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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	7.55	-53.96	1	7	-1	115	295.246	5	↓ MOL2 SDF SMILES Flexibase

54415457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropylmethyl-(3-fluoro-4-nitro-benzoyl)amino]acetic 2-[cyclopropylmethyl-(3-fluoro-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)	0.16	8.9	-38.4	0	7	-1	106	295.246	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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