ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

58322976

Analogs

Draw Identity 99% 90% 80% 70%

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)	0.43	1.61	-17.78	3	8	0	109	290.279	3	↓ MOL2 SDF SMILES Flexibase

58322978

Analogs

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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)	0.43	1.62	-17.73	3	8	0	109	290.279	3	↓ MOL2 SDF SMILES Flexibase

58343260

Analogs

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Popular Name: (5R)-5-(2-hydroxy-3-methoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-(2-hydroxy-3-methoxy-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	0.14	-20	4	7	0	99	274.28	2	↓ MOL2 SDF SMILES Flexibase

58343261

Analogs

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Popular Name: (5S)-5-(2-hydroxy-3-methoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-5-(2-hydroxy-3-methoxy-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	0.36	-15.73	4	7	0	99	274.28	2	↓ MOL2 SDF SMILES Flexibase

2781780

Analogs

16991364
16991369
2778777

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-2-ethyl-7-keto-5,6-dihydro-4H-pyrazolo[4,3-d]pyrimidin-5-yl]benzoate 2-[(5S)-2-ethyl-7-keto-5,6-dihyd…

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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)	0.94	-3.28	-48.1	2	7	-1	99	285.283	3	↓ MOL2 SDF SMILES Flexibase

2781781

Analogs

16991364
16991369
2778777

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-2-ethyl-7-keto-5,6-dihydro-4H-pyrazolo[4,3-d]pyrimidin-5-yl]benzoate 2-[(5R)-2-ethyl-7-keto-5,6-dihyd…

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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)	0.94	-3.28	-48.06	2	7	-1	99	285.283	3	↓ MOL2 SDF SMILES Flexibase

66739951

Analogs

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Popular Name: (5R)-5-(2-bromo-4-hydroxy-5-methoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-on (5R)-5-(2-bromo-4-hydroxy-5-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)	1.26	-0.74	-13.41	4	7	0	99	353.176	2	↓ MOL2 SDF SMILES Flexibase

66739954

Analogs

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Popular Name: (5R)-3-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-3-methyl-5-[4-(2,2,2-triflu…

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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)	2.17	3.25	-16.66	3	6	0	79	326.278	4	↓ MOL2 SDF SMILES Flexibase

66740028

Analogs

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Popular Name: (5R)-5-(3-ethoxy-4-prop-2-ynoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-(3-ethoxy-4-prop-2-ynoxy-…

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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	4.16	-20.93	3	7	0	88	326.356	5	↓ MOL2 SDF SMILES Flexibase

66740058

Analogs

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Popular Name: (5R)-5-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimid (5R)-5-[3-methoxy-4-(2,2,2-trifl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	3.15	-20.91	3	7	0	88	356.304	5	↓ MOL2 SDF SMILES Flexibase

66740134

Analogs

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Popular Name: (5S)-3-methyl-5-[4-(4-pyridylmethoxy)phenyl]-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-3-methyl-5-[4-(4-pyridylmet…

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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)	1.55	4.07	-17.91	3	7	0	92	335.367	4	↓ MOL2 SDF SMILES Flexibase

66740224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-methyl-5-(2-phenylthiazol-5-yl)-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-3-methyl-5-(2-phenylthiazol…

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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)	2.28	3.04	-17.76	3	6	0	83	311.37	2	↓ MOL2 SDF SMILES Flexibase

66740354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-hydroxy-3,5-dimethyl-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-5-(4-hydroxy-3,5-dimethyl-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)	1.72	1.21	-15.81	4	6	0	90	272.308	1	↓ MOL2 SDF SMILES Flexibase

66740396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(2-chloro-3,4-dimethoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-(2-chloro-3,4-dimethoxy-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)	1.64	2.76	-18.77	3	7	0	88	322.752	3	↓ MOL2 SDF SMILES Flexibase

66740480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[5-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-[5-bromo-2-(difluorometho…

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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)	2.54	3.26	-15.96	3	6	0	79	373.157	3	↓ MOL2 SDF SMILES Flexibase

66740500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-benzyloxy-4-methoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-5-(3-benzyloxy-4-methoxy-ph…

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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)	2.43	5.74	-20.21	3	7	0	88	364.405	5	↓ MOL2 SDF SMILES Flexibase

66740509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[4-(difluoromethoxy)-3-methoxy-phenyl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7- (5R)-5-[4-(difluoromethoxy)-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	2.05	-19.12	3	7	0	88	324.287	4	↓ MOL2 SDF SMILES Flexibase

66740533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-methyl-5-[3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7- (5R)-3-methyl-5-[3-(5-methyl-2-f…

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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)	0.54	0.72	-13.42	4	8	0	112	298.306	2	↓ MOL2 SDF SMILES Flexibase

66740535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-methyl-5-[3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7- (5S)-3-methyl-5-[3-(5-methyl-2-f…

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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)	0.54	1.71	-21.08	4	8	0	112	298.306	2	↓ MOL2 SDF SMILES Flexibase

66740610

Analogs

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Popular Name: (5R)-5-(3-methoxy-4-propoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-(3-methoxy-4-propoxy-phen…

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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	3.5	-18.73	3	7	0	88	316.361	5	↓ MOL2 SDF SMILES Flexibase

66740661

Analogs

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Popular Name: (5R)-5-[2-[(4-chlorophenoxy)methyl]thiazol-4-yl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin (5R)-5-[2-[(4-chlorophenoxy)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)	2.42	3.14	-15.88	3	7	0	92	375.841	4	↓ MOL2 SDF SMILES Flexibase

66740680

Analogs

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Popular Name: (5R)-3-methyl-5-[3-(trifluoromethoxy)phenyl]-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-3-methyl-5-[3-(trifluoromet…

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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)	2.13	2.35	-16.42	3	6	0	79	312.251	3	↓ MOL2 SDF SMILES Flexibase

66740825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(5S)-3-methyl-7-oxo-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-5-yl]phenoxy]propanenitril (2R)-2-[4-[(5S)-3-methyl-7-oxo-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)	1.39	3.12	-20.5	3	7	0	103	297.318	3	↓ MOL2 SDF SMILES Flexibase

66740984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5S)-5-(3-bromo-5-ethoxy-4-hydro…

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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)	1.87	1.27	-16.63	4	7	0	99	367.203	3	↓ MOL2 SDF SMILES Flexibase

66740998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-bromo-5-methoxy-4-propoxy-phenyl)-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-on (5S)-5-(3-bromo-5-methoxy-4-prop…

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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)	2.65	4.28	-17.32	3	7	0	88	395.257	5	↓ MOL2 SDF SMILES Flexibase

66741085

Analogs

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Popular Name: (5R)-5-[2-(4-fluorophenyl)thiazol-4-yl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-[2-(4-fluorophenyl)thiazo…

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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)	2.44	3.29	-14.48	3	6	0	83	329.36	2	↓ MOL2 SDF SMILES Flexibase

66741146

Analogs

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Popular Name: (5R)-5-[4-(diethylamino)phenyl]-3-methyl-2,4,5,6-tetrahydropyrazolo[4,3-d]pyrimidin-7-one (5R)-5-[4-(diethylamino)phenyl]-…

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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)	2.04	4.96	-24.35	4	6	0	74	300.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.88	-14.79	3	6	0	73	299.378	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 182225
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 = 182225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=182225&filter.purchasability=annotated

Embed Link to Results

<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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