ZINC 12

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)	2.21	11.71	-31.48	3	10	0	142	444.469	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	11.81	-71.17	2	10	-1	143	443.461	11	↓ MOL2 SDF SMILES Flexibase

14011422

Analogs

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Popular Name: benzoic acid, 2-methyl-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 2-methyl-, 2-[[[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)	2.70	10.97	-21.64	3	7	0	97	413.499	11	↓ MOL2 SDF SMILES Flexibase

14011425

Analogs

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Popular Name: benzoic acid, 4-methyl-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-methyl-, 2-[[[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)	2.75	10.97	-22.19	3	7	0	97	413.499	11	↓ MOL2 SDF SMILES Flexibase

14011429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzoic acid, 4-methoxy-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-methoxy-, 2-[[[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)	2.36	9.61	-23.68	3	8	0	106	429.498	12	↓ MOL2 SDF SMILES Flexibase

14011432

Analogs

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Popular Name: benzoic acid, 2,4-dichloro-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 2,4-dichloro-, 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)	3.59	11.32	-24.14	3	7	0	97	468.362	11	↓ MOL2 SDF SMILES Flexibase

14011435

Analogs

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Popular Name: benzoic acid, 4-(acetylamino)-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-(acetylamino)-, …

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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	9.21	-25.89	4	9	0	126	456.524	12	↓ MOL2 SDF SMILES Flexibase

14011438

Analogs

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Popular Name: benzoic acid, 4-chloro-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-chloro-, 2-[[[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)	2.98	10.82	-22.46	3	7	0	97	433.917	11	↓ MOL2 SDF SMILES Flexibase

14011441

Analogs

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Popular Name: benzoic acid, 4-[(1-oxopropyl)amino]-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-[(1-oxopropyl)am…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	10.02	-25.36	4	9	0	126	470.551	13	↓ MOL2 SDF SMILES Flexibase

14011474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzoic acid, 4-nitro-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-nitro-, 2-[[[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)	2.26	11	-26.66	3	10	0	142	444.469	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	10.79	-55.69	2	10	-1	143	443.461	11	↓ MOL2 SDF SMILES Flexibase

14011483

Analogs

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Popular Name: benzoic acid, 3,4,5-trimethoxy-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 3,4,5-trimethoxy-,…

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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)	1.93	9.45	-25.65	3	10	0	124	489.55	14	↓ MOL2 SDF SMILES Flexibase

14011486

Analogs

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Popular Name: benzoic acid, 4-[(1-oxobutyl)amino]-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-[(1-oxobutyl)ami…

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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	10.79	-25.15	4	9	0	126	484.578	14	↓ MOL2 SDF SMILES Flexibase

14011489

Analogs

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Popular Name: benzoic acid, 3-bromo-4-methoxy-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 3-bromo-4-methoxy-…

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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)	3.10	10.28	-26.18	3	8	0	106	508.394	12	↓ MOL2 SDF SMILES Flexibase

14011505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzoic acid, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 2-[[[1,4-dioxo-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)	2.30	10.3	-22.51	3	7	0	97	399.472	11	↓ MOL2 SDF SMILES Flexibase

14011518

Analogs

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Popular Name: benzoic acid, 3-bromo-4-methyl-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 3-bromo-4-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)	3.49	11.49	-24.14	3	7	0	97	492.395	11	↓ MOL2 SDF SMILES Flexibase

14011520

Analogs

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Popular Name: benzoic acid, 3-nitro-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 3-nitro-, 2-[[[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)	2.24	10.98	-31.68	3	10	0	142	444.469	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	10.79	-63.53	2	10	-1	143	443.461	11	↓ MOL2 SDF SMILES Flexibase

14011530

Analogs

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Popular Name: benzoic acid, 4-(1,1-dimethylethyl)-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-(1,1-dimethyleth…

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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)	4.01	12.62	-21.69	3	7	0	97	455.58	12	↓ MOL2 SDF SMILES Flexibase

14011535

Analogs

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Popular Name: benzoic acid, 2-methoxy-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 2-methoxy-, 2-[[[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)	2.86	10.84	-25.32	3	8	0	106	429.498	12	↓ MOL2 SDF SMILES Flexibase

14011537

Analogs

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Popular Name: benzoic acid, 3,4-dimethoxy-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 3,4-dimethoxy-, 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)	1.95	9.52	-26.18	3	9	0	115	459.524	13	↓ MOL2 SDF SMILES Flexibase

14011543

Analogs

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Popular Name: benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-[(2-methyl-1-oxo…

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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)	2.60	10.67	-25	4	9	0	126	484.578	13	↓ MOL2 SDF SMILES Flexibase

14011545

Analogs

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Popular Name: benzoic acid, 4-[(1-oxopentyl)amino]-, 2-[[[1,4-dioxo-4-(2-phenylethoxy)butyl]amino]thioxomethyl]hydrazide benzoic acid, 4-[(1-oxopentyl)am…

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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	11.57	-25.2	4	9	0	126	498.605	15	↓ MOL2 SDF SMILES Flexibase

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ZINC 12

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