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ZINC Item

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60119980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylBLAHyl)-6-methylsulfanyl-1H-pyrimidin-2-one 5-(dimethylBLAHyl)-6-methylsulfa…

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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)	4.71	9.29	-13.46	1	3	0	46	360.482	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.16	7.53	-53.66	0	3	-1	49	359.474	2	↓ MOL2 SDF SMILES Flexibase

60119982

Analogs

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Popular Name: 2-[[4-(2-oxo-4-thioxo-5-BLAHyl-pyrimidin-1-yl)pyrimidin-2-yl]amino]acetic 2-[[4-(2-oxo-4-thioxo-5-BLAHyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	12.54	-112.09	1	8	-2	119	467.51	5	↓ MOL2 SDF SMILES Flexibase

60119984

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-BLAHyl-pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-BLA…

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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)	2.72	10.98	-16.19	1	6	0	81	414.852	2	↓ MOL2 SDF SMILES Flexibase

60119986

Analogs

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Popular Name: 2-[6-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyridazin-3-yl]sulfanylacetic 2-[6-[5-[ethyl(methyl)BLAHyl]-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)	3.62	14.09	-55.12	1	8	-1	121	511.583	6	↓ MOL2 SDF SMILES Flexibase

60119988

Analogs

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Popular Name: 2-[6-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyridazin-3-yl]sulfanylacetic 2-[6-[5-[ethyl(methyl)BLAHyl]-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)	3.62	14.09	-55.23	1	8	-1	121	511.583	6	↓ MOL2 SDF SMILES Flexibase

60119991

Analogs

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Popular Name: 2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carboxylic 2-[5-[ethyl(methyl)BLAHyl]-2,4-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)	3.05	14.73	-57.13	1	8	-1	121	465.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	12.29	-127.54	0	8	-2	124	464.481	4	↓ MOL2 SDF SMILES Flexibase

60119993

Analogs

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Popular Name: 2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carboxylic 2-[5-[ethyl(methyl)BLAHyl]-2,4-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)	3.05	14.73	-57.03	1	8	-1	121	465.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	12.28	-127.03	0	8	-2	124	464.481	4	↓ MOL2 SDF SMILES Flexibase

60119995

Analogs

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Popular Name: 1-[4-[5-[ethyl(hydroxy)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylic 1-[4-[5-[ethyl(hydroxy)BLAHyl]-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)	2.55	13.06	-64.04	2	10	-1	144	522.541	5	↓ MOL2 SDF SMILES Flexibase

60119997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[5-[ethyl(hydroxy)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxylic 1-[4-[5-[ethyl(hydroxy)BLAHyl]-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)	2.55	12.98	-56.77	2	10	-1	144	522.541	5	↓ MOL2 SDF SMILES Flexibase

60119998

Analogs

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Popular Name: 2-[methyl-[4-[5-[methyl(propyl)BLAHyl]-2-oxo-4-thioxo-pyrimidin-1-yl]pyrimidin-2-yl]amino]acetic 2-[methyl-[4-[5-[methyl(propyl)B…

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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)	3.52	17.84	-112.47	0	8	-2	110	537.645	7	↓ MOL2 SDF SMILES Flexibase

60120000

Analogs

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Popular Name: 2-[methyl-[4-[5-[methyl(propyl)BLAHyl]-2-oxo-4-thioxo-pyrimidin-1-yl]pyrimidin-2-yl]amino]acetic 2-[methyl-[4-[5-[methyl(propyl)B…

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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)	3.52	17.83	-111.81	0	8	-2	110	537.645	7	↓ MOL2 SDF SMILES Flexibase

60120002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-(2,4-dioxo-5-BLAHyl-pyrimidin-1-yl)pyridazin-3-yl]sulfanylacetic 2-[6-(2,4-dioxo-5-BLAHyl-pyrimid…

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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	11.99	-55.57	1	8	-1	121	469.502	5	↓ MOL2 SDF SMILES Flexibase

60120007

Analogs

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Popular Name: (2R,4R)-1-[4-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]-4-hydroxy-pyrrolidine-2-ca (2R,4R)-1-[4-[5-(dimethylBLAHyl)…

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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)	0.80	13.24	-60.01	2	10	-1	144	536.568	4	↓ MOL2 SDF SMILES Flexibase

60120009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-1-[4-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]-4-hydroxy-pyrrolidine-2-ca (2R,4S)-1-[4-[5-(dimethylBLAHyl)…

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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)	0.80	13.24	-59.79	2	10	-1	144	536.568	4	↓ MOL2 SDF SMILES Flexibase

60120012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[5-(dimethylBLAHyl)-2-oxo-4-thioxo-pyrimidin-1-yl]pyrimidin-2-yl]amino]acetic 2-[[4-[5-(dimethylBLAHyl)-2-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)	2.31	13.87	-112.1	1	8	-2	119	495.564	5	↓ MOL2 SDF SMILES Flexibase

60120014

Analogs

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Popular Name: (2R)-1-[4-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic (2R)-1-[4-[5-(dimethylBLAHyl)-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)	1.71	16.85	-60.38	1	9	-1	124	520.569	4	↓ MOL2 SDF SMILES Flexibase

60120016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic (2S)-1-[4-[5-(dimethylBLAHyl)-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)	1.71	16.63	-59.49	1	9	-1	124	520.569	4	↓ MOL2 SDF SMILES Flexibase

60120023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2,4-dioxo-5-BLAHyl-pyrimidin-1-yl)methyl]pyridine-2-carboxylic 6-[(2,4-dioxo-5-BLAHyl-pyrimidin…

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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)	2.88	11.16	-52.25	1	7	-1	108	436.447	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	11.62	-52.94	2	7	0	109	437.455	4	↓ MOL2 SDF SMILES Flexibase

60120029

Analogs

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Popular Name: 5-(dimethylBLAHyl)-1-methyl-pyrimidine-2,4-dione 5-(dimethylBLAHyl)-1-methyl-pyri…

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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)	3.66	9.81	-11.35	1	4	0	55	344.414	1	↓ MOL2 SDF SMILES Flexibase

60120031

Analogs

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Popular Name: 5-[methoxy(methyl)BLAHyl]-1H-pyrimidine-2,4-dione 5-[methoxy(methyl)BLAHyl]-1H-pyr…

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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)	3.04	6.6	-12.04	2	5	0	75	346.386	2	↓ MOL2 SDF SMILES Flexibase

60120033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[methoxy(methyl)BLAHyl]-1H-pyrimidine-2,4-dione 5-[methoxy(methyl)BLAHyl]-1H-pyr…

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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)	3.04	6.6	-12.74	2	5	0	75	346.386	2	↓ MOL2 SDF SMILES Flexibase

60120038

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[methyl(propyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[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)	4.43	13.86	-15.55	1	6	0	81	470.96	4	↓ MOL2 SDF SMILES Flexibase

60120040

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[methyl(propyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[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)	4.43	13.86	-15.81	1	6	0	81	470.96	4	↓ MOL2 SDF SMILES Flexibase

60120042

Analogs

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Popular Name: 2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]-5-nitro-pyrimidin-4-yl]amino]acetic 2-[[2-[5-[ethyl(methyl)BLAHyl]-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)	1.66	15.86	-51.75	2	12	-1	179	539.528	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	13.42	-110.89	1	12	-2	182	538.52	7	↓ MOL2 SDF SMILES Flexibase

60120043

Analogs

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Popular Name: 2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]-5-nitro-pyrimidin-4-yl]amino]acetic 2-[[2-[5-[ethyl(methyl)BLAHyl]-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)	1.66	15.86	-51.78	2	12	-1	179	539.528	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	13.42	-110.49	1	12	-2	182	538.52	7	↓ MOL2 SDF SMILES Flexibase

60120045

Analogs

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Popular Name: 4-[(2-tert-butoxy-2-oxo-ethyl)amino]-2-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidine-5-car 4-[(2-tert-butoxy-2-oxo-ethyl)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)	3.35	17.14	-47.19	2	11	-1	159	580.621	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	14.69	-104.67	1	11	-2	162	579.613	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	17.55	-37.93	3	11	0	163	581.629	7	↓ MOL2 SDF SMILES Flexibase

60120048

Analogs

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Popular Name: (2R)-1-[4-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic (2R)-1-[4-[5-[ethyl(methyl)BLAHy…

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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)	2.18	17.61	-60.26	1	9	-1	124	534.596	5	↓ MOL2 SDF SMILES Flexibase

60120050

Analogs

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Popular Name: (2R)-1-[4-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carboxylic (2R)-1-[4-[5-[ethyl(methyl)BLAHy…

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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)	2.18	17.61	-60.29	1	9	-1	124	534.596	5	↓ MOL2 SDF SMILES Flexibase

60120053

Analogs

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Popular Name: 5-(dimethylBLAHyl)-4-thioxo-1H-pyrimidin-2-one 5-(dimethylBLAHyl)-4-thioxo-1H-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	7.88	-36.66	1	3	-1	52	345.447	1	↓ MOL2 SDF SMILES Flexibase

60120055

Analogs

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Popular Name: (2S)-2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carbonyl]amino]-2-(2H-tetr (2S)-2-[[2-[5-[ethyl(methyl)BLAH…

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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)	1.00	13.14	-117	3	15	-2	215	604.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	10.51	-197.23	2	15	-3	218	603.579	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	13.25	-49.08	4	15	-1	216	605.595	8	↓ MOL2 SDF SMILES Flexibase

60120056

Analogs

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Popular Name: (2S)-2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carbonyl]amino]-2-(2H-tetr (2S)-2-[[2-[5-[ethyl(methyl)BLAH…

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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)	1.00	13.14	-116.9	3	15	-2	215	604.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	10.51	-196.65	2	15	-3	218	603.579	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	13.25	-48.98	4	15	-1	216	605.595	8	↓ MOL2 SDF SMILES Flexibase

60120057

Analogs

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Popular Name: (2R)-2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carbonyl]amino]-2-(2H-tetr (2R)-2-[[2-[5-[ethyl(methyl)BLAH…

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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)	1.00	12.95	-116.84	3	15	-2	215	604.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	10.72	-196.54	2	15	-3	218	603.579	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	13.05	-49.1	4	15	-1	216	605.595	8	↓ MOL2 SDF SMILES Flexibase

60120059

Analogs

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Popular Name: (2R)-2-[[2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine-4-carbonyl]amino]-2-(2H-tetr (2R)-2-[[2-[5-[ethyl(methyl)BLAH…

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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)	1.00	12.96	-116.78	3	15	-2	215	604.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	10.71	-195.99	2	15	-3	218	603.579	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	13.05	-49.11	4	15	-1	216	605.595	8	↓ MOL2 SDF SMILES Flexibase

60120061

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[methoxy(methyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[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)	3.18	10.95	-16.4	1	7	0	90	458.905	3	↓ MOL2 SDF SMILES Flexibase

60120063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[methoxy(methyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[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)	3.18	10.95	-17.76	1	7	0	90	458.905	3	↓ MOL2 SDF SMILES Flexibase

60120065

Analogs

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Popular Name: 1-(6-chloropyrimidin-4-yl)-5-(dimethylBLAHyl)-4-methylsulfanyl-pyrimidin-2-one 1-(6-chloropyrimidin-4-yl)-5-(di…

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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)	4.87	14.41	-14.99	0	5	0	61	473.001	3	↓ MOL2 SDF SMILES Flexibase

60120068

Analogs

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Popular Name: 2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]-N-(2H-tetrazol-5-yl)pyrimidine-4-carboxamide 2-[5-[ethyl(methyl)BLAHyl]-2,4-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)	2.00	13.52	-51.22	2	12	-1	163	532.544	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	11.08	-109.88	1	12	-2	166	531.536	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	13.46	-16.51	3	12	0	164	533.552	5	↓ MOL2 SDF SMILES Flexibase

60120070

Analogs

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Popular Name: 2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]-N-(2H-tetrazol-5-yl)pyrimidine-4-carboxamide 2-[5-[ethyl(methyl)BLAHyl]-2,4-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)	2.00	13.53	-51.23	2	12	-1	163	532.544	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	11.09	-109.55	1	12	-2	166	531.536	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	13.46	-16.52	3	12	0	164	533.552	5	↓ MOL2 SDF SMILES Flexibase

60120072

Analogs

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Popular Name: 2-[[5-amino-2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-4-yl]amino]acetic 2-[[5-amino-2-[5-[ethyl(methyl)B…

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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)	1.18	13.09	-51.91	4	10	-1	159	509.546	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	10.66	-119.3	3	10	-2	162	508.538	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.11	10.7	-133.67	5	10	0	167	510.554	5	↓ MOL2 SDF SMILES Flexibase

60120073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-amino-2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-4-yl]amino]acetic 2-[[5-amino-2-[5-[ethyl(methyl)B…

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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)	1.18	13.09	-51.84	4	10	-1	159	509.546	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	10.66	-118.86	3	10	-2	162	508.538	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	13.26	-125.35	6	10	1	162	511.562	6	↓ MOL2 SDF SMILES Flexibase

60120076

Analogs

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Popular Name: 2-[[4-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]amino]acetic 2-[[4-[5-(dimethylBLAHyl)-2,4-di…

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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)	1.50	13.84	-54.92	2	9	-1	133	480.504	5	↓ MOL2 SDF SMILES Flexibase

60120079

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[isopropyl(methyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[is…

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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)	4.64	13.56	-15.64	1	6	0	81	470.96	3	↓ MOL2 SDF SMILES Flexibase

60120082

Analogs

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Popular Name: 1-(2-chloropyrimidin-4-yl)-5-[isopropyl(methyl)BLAHyl]pyrimidine-2,4-dione 1-(2-chloropyrimidin-4-yl)-5-[is…

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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)	4.64	13.55	-15.57	1	6	0	81	470.96	3	↓ MOL2 SDF SMILES Flexibase

60120083

Analogs

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Popular Name: 4-(carboxymethylamino)-2-[5-(dimethylBLAHyl)-2,4-dioxo-pyrimidin-1-yl]pyrimidine-5-carboxylic 4-(carboxymethylamino)-2-[5-(dim…

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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)	0.64	15.02	-110.75	2	11	-2	173	523.505	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	12.58	-190.22	1	11	-3	176	522.497	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.11	15.44	-79.13	3	11	-1	177	524.513	5	↓ MOL2 SDF SMILES Flexibase

60120088

Analogs

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Popular Name: 2-[[4-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]-methyl-amino]acetic 2-[[4-[5-[ethyl(methyl)BLAHyl]-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)	2.33	17	-56.51	1	9	-1	124	508.558	6	↓ MOL2 SDF SMILES Flexibase

60120090

Analogs

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Popular Name: 2-[[4-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]-methyl-amino]acetic 2-[[4-[5-[ethyl(methyl)BLAHyl]-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)	2.33	16.99	-56.52	1	9	-1	124	508.558	6	↓ MOL2 SDF SMILES Flexibase

60120092

Analogs

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Popular Name: 4-thioxo-1-[6-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridazin-3-yl]-5-BLAHyl-pyrimidi 4-thioxo-1-[6-[[5-(trifluorometh…

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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)	4.33	11.71	-114.41	0	8	-2	107	561.574	5	↓ MOL2 SDF SMILES Flexibase

60120095

Analogs

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Popular Name: 4-[tert-butoxycarbonyl(methyl)amino]-2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine- 4-[tert-butoxycarbonyl(methyl)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)	4.05	18.61	-50.7	1	11	-1	150	594.648	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	16.16	-113.28	0	11	-2	153	593.64	7	↓ MOL2 SDF SMILES Flexibase

60120097

Analogs

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Popular Name: 4-[tert-butoxycarbonyl(methyl)amino]-2-[5-[ethyl(methyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidine- 4-[tert-butoxycarbonyl(methyl)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)	4.05	18.61	-50.78	1	11	-1	150	594.648	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	16.15	-112.9	0	11	-2	153	593.64	7	↓ MOL2 SDF SMILES Flexibase

60120099

Analogs

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Popular Name: 2-[methyl-[4-[5-[methyl(propyl)BLAHyl]-2,4-dioxo-pyrimidin-1-yl]pyrimidin-2-yl]amino]acetic 2-[methyl-[4-[5-[methyl(propyl)B…

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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)	2.72	17.77	-56.45	1	9	-1	124	522.585	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 198056
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 = 198056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198056&filter.purchasability=annotated

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<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', {
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