ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22665911

Analogs

7272450

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.30	8.57	-14.26	0	4	0	39	295.338	4	↓ MOL2 SDF SMILES Flexibase

22665976

Analogs

30893203
7272505

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.98	9.1	-10.81	0	4	0	39	329.783	4	↓ MOL2 SDF SMILES Flexibase

22665989

Analogs

6145692
7272511

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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	7.28	-13.57	0	6	0	57	355.39	6	↓ MOL2 SDF SMILES Flexibase

22666004

Analogs

25471931
25471963
25472001
25472036
7272640

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	2.95	7.84	-14.75	0	6	0	57	355.39	6	↓ MOL2 SDF SMILES Flexibase

22666021

Analogs

25471895

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	4.17	9.58	-16.16	0	4	0	39	363.335	5	↓ MOL2 SDF SMILES Flexibase

22666096

Analogs

32232006
7272622

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.44	8.64	-15.9	0	4	0	39	313.328	4	↓ MOL2 SDF SMILES Flexibase

22666108

Analogs

6145692

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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	7.27	-18.43	0	6	0	57	355.39	6	↓ MOL2 SDF SMILES Flexibase

22666113

Analogs

7272640
21333178

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.34	7.87	-16.5	0	5	0	48	325.364	5	↓ MOL2 SDF SMILES Flexibase

22666117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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	9.19	-24.73	0	7	0	85	340.335	5	↓ MOL2 SDF SMILES Flexibase

22666120

Analogs

7272646

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	2.94	7.74	-18.78	0	7	0	66	385.416	7	↓ MOL2 SDF SMILES Flexibase

22666144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.24	9.28	-20.73	0	7	0	85	340.335	5	↓ MOL2 SDF SMILES Flexibase

22666336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(difluoromethoxy)-3-methoxy-phenyl]-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.51	8.08	-17.88	0	6	0	57	391.37	7	↓ MOL2 SDF SMILES Flexibase

22666689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(cyanomethoxy)-3-methoxy-phenyl]-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	2.74	8.52	-20.91	0	7	0	81	380.4	7	↓ MOL2 SDF SMILES Flexibase

22666722

Analogs

7272800

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(difluoromethoxy)phenyl]-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.92	8.17	-17.39	0	5	0	48	361.344	6	↓ MOL2 SDF SMILES Flexibase

22702591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-3-nitro-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.87	9.66	-20.69	0	7	0	85	374.78	5	↓ MOL2 SDF SMILES Flexibase

22702663

Analogs

25471956
32232006

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-fluorophenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.24	8.62	-18.04	0	4	0	39	313.328	4	↓ MOL2 SDF SMILES Flexibase

22702688

Analogs

25471956
25471968
30893203

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4,5-dimethoxy-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.75	8.47	-12.85	0	6	0	57	389.835	6	↓ MOL2 SDF SMILES Flexibase

22702747

Analogs

5745037

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	4.11	9.21	-10.76	0	4	0	39	374.234	4	↓ MOL2 SDF SMILES Flexibase

22702762

Analogs

5708167

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.74	8.81	-11.54	0	5	0	48	339.391	6	↓ MOL2 SDF SMILES Flexibase

22702781

Analogs

5743993

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxy-3-methoxy-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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	8.81	-14.67	0	6	0	57	369.417	7	↓ MOL2 SDF SMILES Flexibase

22702851

Analogs

25471935

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-isopropoxy-3-methoxy-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.69	9.42	-14.57	0	6	0	57	383.444	7	↓ MOL2 SDF SMILES Flexibase

22702862

Analogs

25471793

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-ethoxy-5-methoxy-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	4.13	9.48	-12.83	0	6	0	57	403.862	7	↓ MOL2 SDF SMILES Flexibase

22702901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.51	8.87	-13.49	0	5	0	48	339.391	6	↓ MOL2 SDF SMILES Flexibase

22702953

Analogs

25471960

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-bromophenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.89	9.09	-16.7	0	4	0	39	374.234	4	↓ MOL2 SDF SMILES Flexibase

22702956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(m-tolyl)prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	3.73	9.24	-10.7	0	4	0	39	309.365	4	↓ MOL2 SDF SMILES Flexibase

22702968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-bromo-4-methyl-phenyl)-N-methyl-prop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethy…

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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)	4.31	9.8	-12.75	0	4	0	39	388.261	4	↓ MOL2 SDF SMILES Flexibase

13252828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-prop-1-enyl]benzoic 4-[(E)-3-(1,3-benzodioxol-5-ylme…

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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	6.1	-55.7	1	6	-1	88	324.312	5	↓ MOL2 SDF SMILES Flexibase

2083103

Analogs

8361487
32160244

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)acrylamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.69	-0.21	-14.98	1	7	0	75	371.389	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 98905
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 = 98905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=98905&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', {
        "ring.id": "98905"        

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