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)	3.57	8.21	-50.47	1	7	-1	88	413.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.94	-52.42	2	7	0	89	414.531	6	↓ MOL2 SDF SMILES Flexibase

34560435

Analogs

139738

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Popular Name: 3-[(4-chlorophenyl)methyl]-6-thioxo-7H-purin-2-one 3-[(4-chlorophenyl)methyl]-6-thi…

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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)	2.05	5.84	-48.76	1	5	-1	70	291.743	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	6.36	-65.91	2	5	0	71	292.751	2	↓ MOL2 SDF SMILES Flexibase

34560437

Analogs

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Popular Name: 8-isopropyl-3-(4-pyridylmethyl)-6-thioxo-7H-purin-2-one 8-isopropyl-3-(4-pyridylmethyl)-…

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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)	1.23	4.61	-46.79	1	6	-1	82	300.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	5.08	-51.7	2	6	0	84	301.375	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	5.54	-86.78	3	6	1	85	302.383	3	↓ MOL2 SDF SMILES Flexibase

34560439

Analogs

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Popular Name: 3-[(3-chlorophenyl)methyl]-8-isopropyl-6-thioxo-7H-purin-2-one 3-[(3-chlorophenyl)methyl]-8-iso…

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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)	3.17	6.89	-45.2	1	5	-1	70	333.824	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.36	-45.54	2	5	0	71	334.832	3	↓ MOL2 SDF SMILES Flexibase

53298898

Analogs

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Popular Name: 5-(5,6-diphenyl-2,4-dithioxo-1H-pyrrolo[2,3-d]pyrimidin-7-yl)-1,4-dimethyl-2-phenyl-pyrazol-3-one 5-(5,6-diphenyl-2,4-dithioxo-1H-…

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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)	5.96	17.91	-42.05	1	6	-1	61	520.663	4	↓ MOL2 SDF SMILES Flexibase

11536105

Analogs

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Popular Name: 2-hydroxy-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-4-methyl-6-sulfanyl-5-pyrimidinecarboxamide 2-hydroxy-N-[2-hydroxy-1-(hydrox…

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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	-6.65	-54.35	4	7	-1	121	272.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.82	-4.73	-22.58	5	7	0	118	273.314	4	↓ MOL2 SDF SMILES Flexibase

11804408

Analogs

34553347
39294998

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Popular Name: quinazoline-4-thiol quinazoline-4-thiol

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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)	1.33	5.5	-13.35	1	2	0	29	162.217	0	↓ MOL2 SDF SMILES Flexibase

19435174

Analogs

60246316

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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)	1.83	7.06	-39.37	1	4	0	55	254.355	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.67	-46.23	0	4	-1	52	253.347	5	↓ MOL2 SDF SMILES Flexibase

19864174

Analogs

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Popular Name: 2-(3-nitrophenyl)-1-(2-piperazin-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione 2-(3-nitrophenyl)-1-(2-piperazin…

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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)	2.64	8.84	-97.04	2	7	1	83	400.528	5	↓ MOL2 SDF SMILES Flexibase

13281682

Analogs

38436394
38436395
1561626
1562079

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Popular Name: 3-butyl-7H-purine-6-thione 3-butyl-7H-purine-6-thione

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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)	1.12	7.77	-24.93	1	4	0	47	208.29	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	8.24	-66.05	2	4	1	48	209.298	3	↓ MOL2 SDF SMILES Flexibase

56665388

Analogs

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Popular Name: 2-(diethylaminomethyl)-4-(6-sulfanylpurin-9-yl)phenol 2-(diethylaminomethyl)-4-(6-sulf…

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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)	1.64	9.24	-59.33	3	6	1	71	330.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	9.69	-76.63	1	6	-1	71	328.421	5	↓ MOL2 SDF SMILES Flexibase

56667778

Analogs

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Popular Name: 8-propyl-7H-purine-6-thiol 8-propyl-7H-purine-6-thiol

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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)	0.77	5.36	-22.54	2	4	0	57	194.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.99	-50.94	1	4	-1	54	193.255	2	↓ MOL2 SDF SMILES Flexibase

56687618

Analogs

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Popular Name: 2-[(diethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-4-thiol 2-[(diethylamino)methyl]-5,6-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)	2.35	6.84	-22.52	1	3	0	32	281.45	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.92	-50.45	2	3	1	33	282.458	4	↓ MOL2 SDF SMILES Flexibase

56687905

Analogs

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Popular Name: 2-(2-amino-6-sulfanyl-purin-7-yl)ethanol 2-(2-amino-6-sulfanyl-purin-7-yl…

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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)	-1.15	2.45	-17.48	4	6	0	93	211.25	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.15	2.95	-46.45	5	6	1	94	212.258	2	↓ MOL2 SDF SMILES Flexibase

56688488

Analogs

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Popular Name: 7-cyclopentylpurine-6-thiol 7-cyclopentylpurine-6-thiol

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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)	1.08	7.88	-16.24	1	4	0	47	220.301	1	↓ MOL2 SDF SMILES Flexibase

56697093

Analogs

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Popular Name: 9-[(1R)-4-(diethylamino)-1-methyl-butyl]purine-6-thiol 9-[(1R)-4-(diethylamino)-1-methy…

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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)	1.36	11.09	-61.43	2	5	1	51	294.448	7	↓ MOL2 SDF SMILES Flexibase

56697094

Analogs

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Popular Name: 9-[(1S)-4-(diethylamino)-1-methyl-butyl]purine-6-thiol 9-[(1S)-4-(diethylamino)-1-methy…

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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)	1.36	11.11	-61.63	2	5	1	51	294.448	7	↓ MOL2 SDF SMILES Flexibase

56697114

Analogs

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Popular Name: 4-[(2-amino-4-sulfanyl-pteridin-6-yl)methyl-methyl-amino]benzoic 4-[(2-amino-4-sulfanyl-pteridin-…

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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	6.85	-63.55	3	8	-1	124	341.376	4	↓ MOL2 SDF SMILES Flexibase

56708745

Analogs

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Popular Name: (2S)-1-(diethylamino)-3-(6-sulfanylpurin-9-yl)propan-2-ol (2S)-1-(diethylamino)-3-(6-sulfa…

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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)	-0.18	7.09	-66.51	3	6	1	71	282.393	6	↓ MOL2 SDF SMILES Flexibase

56708747

Analogs

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Popular Name: (2R)-1-(diethylamino)-3-(6-sulfanylpurin-9-yl)propan-2-ol (2R)-1-(diethylamino)-3-(6-sulfa…

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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)	-0.18	6.76	-66.75	3	6	1	71	282.393	6	↓ 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

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

60120012

Analogs

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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

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

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

60120103

Analogs

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Popular Name: 2-[[4-[5-[ethyl(methyl)BLAHyl]-2-oxo-4-thioxo-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)	3.13	17.05	-112.38	0	8	-2	110	523.618	6	↓ MOL2 SDF SMILES Flexibase

60120105

Analogs

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Popular Name: 2-[[4-[5-[ethyl(methyl)BLAHyl]-2-oxo-4-thioxo-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)	3.13	17.04	-111.94	0	8	-2	110	523.618	6	↓ MOL2 SDF SMILES Flexibase

60120144

Analogs

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Popular Name: 2-[6-(2-oxo-4-thioxo-5-BLAHyl-pyrimidin-1-yl)pyridazin-3-yl]sulfanylacetic 2-[6-(2-oxo-4-thioxo-5-BLAHyl-py…

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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	11.98	-107.67	0	7	-2	107	484.562	5	↓ MOL2 SDF SMILES Flexibase

60120154

Analogs

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Popular Name: 2-[4-(2-oxo-4-thioxo-5-BLAHyl-pyrimidin-1-yl)pyrimidin-2-yl]sulfanylacetic 2-[4-(2-oxo-4-thioxo-5-BLAHyl-py…

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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)	3.25	12.47	-110.94	0	7	-2	107	484.562	5	↓ MOL2 SDF SMILES Flexibase

60120156

Analogs

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Popular Name: (2R)-1-[4-[5-[ethyl(methyl)BLAHyl]-2-oxo-4-thioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carbox (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)	2.98	17.64	-116.56	0	8	-2	110	549.656	5	↓ MOL2 SDF SMILES Flexibase

60120157

Analogs

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Popular Name: (2R)-1-[4-[5-[ethyl(methyl)BLAHyl]-2-oxo-4-thioxo-pyrimidin-1-yl]pyrimidin-2-yl]pyrrolidine-2-carbox (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)	2.98	17.64	-116.15	0	8	-2	110	549.656	5	↓ MOL2 SDF SMILES Flexibase

60120163

Analogs

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Popular Name: 2-[5-[4-(carboxymethyl)phenyl]-2-(2-oxo-4-thioxo-5-BLAHyl-pyrimidin-1-yl)pyrimidin-4-yl]sulfanylacet 2-[5-[4-(carboxymethyl)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)	4.05	18.86	-186.1	0	9	-3	147	617.688	8	↓ MOL2 SDF SMILES Flexibase

60120168

Analogs

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Popular Name: 5-[ethyl(methyl)BLAHyl]-4-thioxo-1H-pyrimidin-2-one 5-[ethyl(methyl)BLAHyl]-4-thioxo…

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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)	4.70	8.64	-36.69	1	3	-1	52	359.474	2	↓ MOL2 SDF SMILES Flexibase

60120170

Analogs

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Popular Name: 5-[ethyl(methyl)BLAHyl]-4-thioxo-1H-pyrimidin-2-one 5-[ethyl(methyl)BLAHyl]-4-thioxo…

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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)	4.70	8.64	-36.43	1	3	-1	52	359.474	2	↓ MOL2 SDF SMILES Flexibase

539607

Analogs

1795632
1795638
2841453
2847340
2874596

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Popular Name: 1-(2-hydroxy-1,1-dimethyl-ethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione 1-(2-hydroxy-1,1-dimethyl-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)	3.56	-3.06	-25.18	1	3	0	38	314.454	3	↓ MOL2 SDF SMILES Flexibase

539969

Analogs

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Popular Name: 1-allyl-7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione 1-allyl-7,7-dimethyl-2-phenyl-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)	3.82	9.74	-26.06	0	3	0	27	312.438	3	↓ MOL2 SDF SMILES Flexibase

540553

Analogs

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Popular Name: acetic-acid-2-(2-phenyl-4-thioxo-5,6,7,8-tetrahydroquinazolin-1-yl)ethyl-ester acetic-acid-2-(2-phenyl-4-thioxo…

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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)	3.45	0	-29.01	0	4	0	44	328.437	5	↓ MOL2 SDF SMILES Flexibase

541763

Analogs

1795632
1795638
2841453
2847340
2874596

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Popular Name: 1-[(1S)-2-hydroxy-1-methyl-ethyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione 1-[(1S)-2-hydroxy-1-methyl-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)	3.11	-3.41	-30.23	1	3	0	38	300.427	3	↓ MOL2 SDF SMILES Flexibase

541764

Analogs

1795632
1795638
2841453
2847340
2874596

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Popular Name: 1-[(1R)-2-hydroxy-1-methyl-ethyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione 1-[(1R)-2-hydroxy-1-methyl-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)	3.11	-3.46	-30.38	1	3	0	38	300.427	3	↓ MOL2 SDF SMILES Flexibase

950172

Analogs

25493376

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Popular Name: 2-(4-bromophenyl)-1-isobutyl-5,6,7,8-tetrahydroquinazoline-4-thione 2-(4-bromophenyl)-1-isobutyl-5,6…

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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)	5.31	-0.76	-26.04	0	2	0	17	377.351	3	↓ MOL2 SDF SMILES Flexibase

13682754

Analogs

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Popular Name: 7-(4-methoxyphenyl)-1,3-dimethyl-5-sulfanyl-pyrimido[6,5-d]pyrimidine-2,4-dione 7-(4-methoxyphenyl)-1,3-dimethyl…

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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)	1.58	7.11	-47.52	0	7	-1	85	329.361	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	7.3	-41.39	1	7	0	82	330.369	2	↓ MOL2 SDF SMILES Flexibase

2081817

Analogs

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Popular Name: 1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dithione 1,5,6,7-tetrahydro-2H-cyclopenta…

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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)	2.46	6.37	-35.49	1	2	-1	29	239.37	0	↓ MOL2 SDF SMILES Flexibase

5027885

Analogs

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Popular Name: 1-(3-dimethylaminopropyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione 1-(3-dimethylaminopropyl)-2-(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)	3.71	-0.07	-79.72	1	4	1	31	358.531	6	↓ MOL2 SDF SMILES Flexibase

40662559

Analogs

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Popular Name: 1-[(2S,3S,4R,5S)-5-(benzyloxymethyl)-3,4-difluoro-tetrahydrofuran-2-yl]-5-methyl-4-thioxo-pyrimidin- 1-[(2S,3S,4R,5S)-5-(benzyloxymet…

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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)	2.52	5.77	-50.4	0	5	-1	59	367.397	5	↓ MOL2 SDF SMILES Flexibase

40662561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S,4R,5S)-5-(benzyloxymethyl)-3,4-difluoro-tetrahydrofuran-2-yl]-5-methyl-4-thioxo-pyrimidin- 1-[(2R,3S,4R,5S)-5-(benzyloxymet…

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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)	2.52	5.37	-50.78	0	5	-1	59	367.397	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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