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ZINC Item

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5563240

Analogs

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Popular Name: chloro-[2-(4-fluorophenyl)ethyl]BLAHone chloro-[2-(4-fluorophenyl)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)	4.92	0.59	-15.1	1	4	0	50	341.773	3	↓ MOL2 SDF SMILES Flexibase

33445981

Analogs

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Popular Name: N-(4-butylphenyl)-2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide N-(4-butylphenyl)-2-[[3-(3-chlor…

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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)	7.10	14.56	-18.06	2	6	0	80	517.054	8	↓ MOL2 SDF SMILES Flexibase

35371862

Analogs

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Popular Name: 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetami 2-[3-[(4-methoxyphenyl)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)	5.71	13.46	-28.19	1	7	0	78	506.484	7	↓ MOL2 SDF SMILES Flexibase

35371864

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamid N-(3-chloro-4-methyl-phenyl)-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)	5.90	13.55	-21.63	1	7	0	78	486.959	6	↓ MOL2 SDF SMILES Flexibase

35371866

Analogs

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Popular Name: 2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide 2-[3-[(4-methoxyphenyl)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)	2.77	7.23	-24.07	2	7	0	92	362.389	5	↓ MOL2 SDF SMILES Flexibase

35371867

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide N-(3,5-dimethylphenyl)-2-[3-[(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)	5.67	13.79	-23.11	1	7	0	78	466.541	6	↓ MOL2 SDF SMILES Flexibase

35371870

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamid N-(3-chloro-2-methyl-phenyl)-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)	5.87	13.74	-21.37	1	7	0	78	486.959	6	↓ MOL2 SDF SMILES Flexibase

35371872

Analogs

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Popular Name: N-(3,4-difluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide N-(3,4-difluorophenyl)-2-[3-[(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)	5.10	12.58	-28.47	1	7	0	78	474.467	6	↓ MOL2 SDF SMILES Flexibase

35371879

Analogs

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Popular Name: N-(5-fluoro-2-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamid N-(5-fluoro-2-methyl-phenyl)-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)	5.38	13.41	-25.74	1	7	0	78	470.504	6	↓ MOL2 SDF SMILES Flexibase

35371881

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3-methoxyphenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	3.99	12.52	-20.89	1	7	0	78	456.477	6	↓ MOL2 SDF SMILES Flexibase

35371883

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-methyl-phenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	5.01	14.32	-19.2	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

35371894

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	1.88	8.01	-21.16	2	6	0	83	350.353	4	↓ MOL2 SDF SMILES Flexibase

35371895

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3,5-dimethylphenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	4.78	14.56	-20.49	1	6	0	69	454.505	5	↓ MOL2 SDF SMILES Flexibase

35371897

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(2-ethyl-6-methyl-phenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	4.28	15.71	-19.73	1	6	0	69	468.532	6	↓ MOL2 SDF SMILES Flexibase

35371899

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3-chloro-2-methyl-phenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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)	4.98	14.51	-18.99	1	6	0	69	474.923	5	↓ MOL2 SDF SMILES Flexibase

35371900

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	4.62	12.5	-17.32	1	7	0	78	490.922	6	↓ MOL2 SDF SMILES Flexibase

35371902

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl] N-(3-chloro-4-methyl-phenyl)-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)	5.64	14.31	-15.83	1	6	0	69	509.368	5	↓ MOL2 SDF SMILES Flexibase

35371910

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(3,5-dimethylphenyl)acetam 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	5.41	14.54	-16.89	1	6	0	69	488.95	5	↓ MOL2 SDF SMILES Flexibase

35371912

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methyl-phenyl)a 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	4.91	15.69	-16.48	1	6	0	69	502.977	6	↓ MOL2 SDF SMILES Flexibase

35371914

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl] N-(3-chloro-2-methyl-phenyl)-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)	5.61	14.49	-15.62	1	6	0	69	509.368	5	↓ MOL2 SDF SMILES Flexibase

35371916

Analogs

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Popular Name: 2-(3-benzyl-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(2-ethoxyphenyl)acetamide 2-(3-benzyl-8-fluoro-4-oxo-pyrim…

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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	13.58	-20.14	1	7	0	78	470.504	7	↓ MOL2 SDF SMILES Flexibase

35371918

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-[[(2S)-tetrahydrofuran-2-y 2-[3-[(2-chlorophenyl)methyl]-8-…

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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	10.6	-16.04	1	7	0	78	468.916	6	↓ MOL2 SDF SMILES Flexibase

35371920

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-[[(2R)-tetrahydrofuran-2-y 2-[3-[(2-chlorophenyl)methyl]-8-…

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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	10.64	-16.95	1	7	0	78	468.916	6	↓ MOL2 SDF SMILES Flexibase

35371922

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl N-(3-chloro-4-methyl-phenyl)-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)	6.32	14.22	-26.62	1	7	0	78	500.986	6	↓ MOL2 SDF SMILES Flexibase

35371926

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide N-(2-ethoxyphenyl)-2-[3-[(4-meth…

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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)	5.65	13.47	-22.87	1	8	0	87	496.567	8	↓ MOL2 SDF SMILES Flexibase

35371928

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]aceta N-(3,5-dimethylphenyl)-2-[3-[(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)	6.09	14.46	-25.05	1	7	0	78	480.568	6	↓ MOL2 SDF SMILES Flexibase

35371930

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl] N-(2-ethyl-6-methyl-phenyl)-2-[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)	5.60	15.6	-22.21	1	7	0	78	494.595	7	↓ MOL2 SDF SMILES Flexibase

35371932

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl N-(3-chloro-2-methyl-phenyl)-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)	6.30	14.4	-22.78	1	7	0	78	500.986	6	↓ MOL2 SDF SMILES Flexibase

35371934

Analogs

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Popular Name: 2-(3-benzyl-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-methyl-phenyl)acetamide 2-(3-benzyl-8-methyl-4-oxo-pyrim…

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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)	6.27	14.92	-24.17	1	6	0	69	470.96	5	↓ MOL2 SDF SMILES Flexibase

35371936

Analogs

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Popular Name: 2-(3-benzyl-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(2-ethoxyphenyl)acetamide 2-(3-benzyl-8-methyl-4-oxo-pyrim…

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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)	5.60	14.17	-21.08	1	7	0	78	466.541	7	↓ MOL2 SDF SMILES Flexibase

35371938

Analogs

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Popular Name: 2-(3-benzyl-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3,5-dimethylphenyl)acetamide 2-(3-benzyl-8-methyl-4-oxo-pyrim…

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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)	6.04	15.16	-22.71	1	6	0	69	450.542	5	↓ MOL2 SDF SMILES Flexibase

35371940

Analogs

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Popular Name: 2-(3-benzyl-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl)-N-(3-chloro-2-methyl-phenyl)acetamide 2-(3-benzyl-8-methyl-4-oxo-pyrim…

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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)	6.24	15.1	-20.36	1	6	0	69	470.96	5	↓ MOL2 SDF SMILES Flexibase

35371942

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	5.87	13.1	-21.67	1	7	0	78	486.959	6	↓ MOL2 SDF SMILES Flexibase

35371944

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl] N-(3-chloro-4-methyl-phenyl)-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)	6.90	14.91	-19.39	1	6	0	69	505.405	5	↓ MOL2 SDF SMILES Flexibase

35371950

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(2-ethoxyphenyl)acetamide 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	6.23	14.16	-17.18	1	7	0	78	500.986	7	↓ MOL2 SDF SMILES Flexibase

35371952

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(3,5-dimethylphenyl)acetam 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	6.67	15.14	-18	1	6	0	69	484.987	5	↓ MOL2 SDF SMILES Flexibase

35371955

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methyl-phenyl)a 2-[3-[(2-chlorophenyl)methyl]-8-…

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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)	6.17	16.28	-17.02	1	6	0	69	499.014	6	↓ MOL2 SDF SMILES Flexibase

35371957

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide 2-[3-[(2-chlorophenyl)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)	5.45	12.43	-17.87	1	7	0	78	472.932	6	↓ MOL2 SDF SMILES Flexibase

35371959

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide N-(3-chloro-4-methyl-phenyl)-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)	6.47	14.23	-16.24	1	6	0	69	491.378	5	↓ MOL2 SDF SMILES Flexibase

35371967

Analogs

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Popular Name: 2-[3-[(2-chlorophenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]-N-(2-ethyl-6-methyl-phenyl)acetamide 2-[3-[(2-chlorophenyl)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)	5.75	15.62	-17.07	1	6	0	69	484.987	6	↓ MOL2 SDF SMILES Flexibase

35371968

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-[8-fluoro-3-[(4-methoxyphenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl] N-(2-ethyl-6-methyl-phenyl)-2-[8…

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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	15.01	-21.56	1	7	0	78	498.558	7	↓ MOL2 SDF SMILES Flexibase

35371977

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[3-[(2-chlorophenyl)methyl]-4-oxo-pyrimido[5,4-b]indol-5-yl]acetamide N-(3-chloro-2-methyl-phenyl)-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)	6.45	14.42	-16.02	1	6	0	69	491.378	5	↓ MOL2 SDF SMILES Flexibase

35371985

Analogs

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Popular Name: 2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide 2-(8-methyl-4-oxo-5H-pyrimido[5,…

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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)	3.68	9.46	-20.48	2	6	0	80	392.484	5	↓ MOL2 SDF SMILES Flexibase

35372046

Analogs

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Popular Name: 5-[(3,5-difluorophenyl)methyl]-8-fluoro-3-[(3-methoxyphenyl)methyl]pyrimido[5,4-b]indol-4-one 5-[(3,5-difluorophenyl)methyl]-8…

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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)	5.03	14.09	-17.28	0	5	0	49	449.432	5	↓ MOL2 SDF SMILES Flexibase

19995315

Analogs

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Popular Name: 8-bromo-3-[[4-methoxy-3-(morpholinomethyl)phenyl]methyleneamino]-1,5-dihydropyrimido[5,6-b]indole-2, 8-bromo-3-[[4-methoxy-3-(morphol…

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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)	3.33	3.93	-51.4	1	9	-1	108	511.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	6.21	-70.49	2	9	0	109	512.364	5	↓ MOL2 SDF SMILES Flexibase

19995949

Analogs

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Popular Name: 8-methyl-3-(2-morpholinoethyl)-5H-pyrimido[5,6-b]indol-4-one 8-methyl-3-(2-morpholinoethyl)-5…

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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	5.23	-13.78	1	6	0	63	312.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.5	-50.37	2	6	1	64	313.381	3	↓ MOL2 SDF SMILES Flexibase

20358236

Analogs

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Popular Name: 3-[[4-methoxy-3-(morpholinomethyl)phenyl]methyleneamino]-8-methyl-1,5-dihydropyrimido[5,6-b]indole-2 3-[[4-methoxy-3-(morpholinomethy…

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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)	2.97	3.97	-55.14	1	9	-1	108	446.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.25	-73.35	2	9	0	109	447.495	5	↓ MOL2 SDF SMILES Flexibase

20358329

Analogs

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Popular Name: 5-[(E)-(8-fluoro-2,4-dioxo-1,5-dihydropyrimido[5,4-b]indol-3-yl)iminomethyl]furan-2-sulfonic 5-[(E)-(8-fluoro-2,4-dioxo-1,5-d…

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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)	-1.39	-0.36	-107.1	1	10	-2	156	390.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.84	0.75	-60.11	2	10	-1	153	391.316	3	↓ MOL2 SDF SMILES Flexibase

12033667

Analogs

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Popular Name: N-(4-ethoxyphenyl)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide N-(4-ethoxyphenyl)-2-[(3-ethyl-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)	4.85	-2.01	-15.96	2	7	0	89	422.51	7	↓ MOL2 SDF SMILES Flexibase

36634547

Analogs

9518306
7392997

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Popular Name: 2-[(E)-cinnamylsulfanyl]-3-(o-tolyl)-5H-pyrimido[5,4-b]indol-4-one 2-[(E)-cinnamylsulfanyl]-3-(o-to…

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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)	6.53	15.1	-13.18	1	4	0	51	423.541	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1989
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 = 1989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1989&filter.purchasability=annotated

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
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