ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

17993533

Analogs

9662260
9662261

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aS)-2-[2-[(3R,3aS,7E)-3-(2-thienyl)-7-(2-thienylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl (3aS,7aS)-2-[2-[(3R,3aS,7E)-3-(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)	4.40	12.66	-14.14	0	6	0	70	491.638	4	↓ MOL2 SDF SMILES Flexibase

20888312

Analogs

20888315
20888318
20888321

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3R,3aS,7E)-7-benzylidene-…

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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)	5.62	13.34	-13.44	0	6	0	68	493.394	4	↓ MOL2 SDF SMILES Flexibase

20888315

Analogs

20888318
20888321
20888312

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3R,3aR,7E)-7-benzylidene-…

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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)	5.62	13.35	-13.4	0	6	0	68	493.394	4	↓ MOL2 SDF SMILES Flexibase

20888318

Analogs

20888321
20888312
20888315

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3S,3aS,7E)-7-benzylidene-…

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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)	5.62	13.36	-14.03	0	6	0	68	493.394	4	↓ MOL2 SDF SMILES Flexibase

20888321

Analogs

20888312
20888315
20888318

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethyl]-4,5-dichl 2-[2-[(3S,3aR,7E)-7-benzylidene-…

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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)	5.62	13.34	-14.13	0	6	0	68	493.394	4	↓ MOL2 SDF SMILES Flexibase

13415163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[(3R,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-eth 2-[2-[2-[(3R,3aS,7E)-3-(2-furyl)…

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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)	3.86	10.45	-64.03	0	8	-1	112	482.563	7	↓ MOL2 SDF SMILES Flexibase

13415166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[(3R,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-eth 2-[2-[2-[(3R,3aR,7E)-3-(2-furyl)…

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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)	3.86	10.17	-63.93	0	8	-1	112	482.563	7	↓ MOL2 SDF SMILES Flexibase

13415169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[(3S,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-eth 2-[2-[2-[(3S,3aS,7E)-3-(2-furyl)…

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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)	3.86	10.19	-63.42	0	8	-1	112	482.563	7	↓ MOL2 SDF SMILES Flexibase

13415172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[(3S,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-eth 2-[2-[2-[(3S,3aR,7E)-3-(2-furyl)…

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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)	3.86	10.84	-63.95	0	8	-1	112	482.563	7	↓ MOL2 SDF SMILES Flexibase

13419753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3R,3aS,7E)-3-(2-furyl)-7-…

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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)	4.10	11.41	-59.41	0	9	-1	118	475.477	7	↓ MOL2 SDF SMILES Flexibase

13419754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3R,3aR,7E)-3-(2-furyl)-7-…

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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)	4.10	11.3	-58.98	0	9	-1	118	475.477	7	↓ MOL2 SDF SMILES Flexibase

13419755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3S,3aS,7E)-3-(2-furyl)-7-…

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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)	4.10	11.29	-59.24	0	9	-1	118	475.477	7	↓ MOL2 SDF SMILES Flexibase

13419756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3S,3aR,7E)-3-(2-furyl)-7-…

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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)	4.10	11.7	-59.51	0	9	-1	118	475.477	7	↓ MOL2 SDF SMILES Flexibase

13422002

Analogs

13085754
13085756
13085757
13085759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3R,3aS,7E)-3-(2-furyl)-7-…

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Activity (Go SEA)

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	12.08	-133.93	0	10	-2	148	488.452	7	↓ MOL2 SDF SMILES Flexibase

13422003

Analogs

13085754
13085756
13085757
13085759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3R,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3R,3aR,7E)-3-(2-furyl)-7-…

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Activity (Go SEA)

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	11.66	-133.19	0	10	-2	148	488.452	7	↓ MOL2 SDF SMILES Flexibase

13422004

Analogs

13085754
13085756
13085757
13085759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S,3aS,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3S,3aS,7E)-3-(2-furyl)-7-…

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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	11.66	-133.22	0	10	-2	148	488.452	7	↓ MOL2 SDF SMILES Flexibase

13422005

Analogs

13085754
13085756
13085757
13085759

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(3S,3aR,7E)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxo-ethoxy 4-[2-[(3S,3aR,7E)-3-(2-furyl)-7-…

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Activity (Go SEA)

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	12.07	-133.92	0	10	-2	148	488.452	7	↓ MOL2 SDF SMILES Flexibase

14240949

Analogs

14240950
14240951
14240952

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,3aS,7E)-3-(2-thienyl)-7-(2-thienylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-cyclo 1-[(3R,3aS,7E)-3-(2-thienyl)-7-(…

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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)	4.72	14.09	-16.1	0	6	0	63	495.699	6	↓ MOL2 SDF SMILES Flexibase

14240950

Analogs

14240951
14240952
14240949

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,3aR,7E)-3-(2-thienyl)-7-(2-thienylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-cyclo 1-[(3R,3aR,7E)-3-(2-thienyl)-7-(…

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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)	4.72	14.13	-16.04	0	6	0	63	495.699	6	↓ MOL2 SDF SMILES Flexibase

14240951

Analogs

14240952
14240949
14240950

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,3aS,7E)-3-(2-thienyl)-7-(2-thienylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-cyclo 1-[(3S,3aS,7E)-3-(2-thienyl)-7-(…

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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)	4.72	14.12	-16.06	0	6	0	63	495.699	6	↓ MOL2 SDF SMILES Flexibase

14240952

Analogs

14240949
14240950
14240951

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,3aR,7E)-3-(2-thienyl)-7-(2-thienylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-cyclo 1-[(3S,3aR,7E)-3-(2-thienyl)-7-(…

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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)	4.72	14.13	-16.15	0	6	0	63	495.699	6	↓ MOL2 SDF SMILES Flexibase

4551329

Analogs

4551330
4551331
4551332
12350060
12350063

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-furyl)meth [3-(4-fluorophenyl)-7-[(4-fluoro…

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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)	5.88	3.91	-10.54	0	4	0	45	418.443	3	↓ MOL2 SDF SMILES Flexibase

4551330

Analogs

4551331
4551332
12350060
12350063
12350068

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-furyl)meth [3-(4-fluorophenyl)-7-[(4-fluoro…

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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)	5.88	3.82	-11.32	0	4	0	45	418.443	3	↓ MOL2 SDF SMILES Flexibase

4551331

Analogs

4551332
12350060
12350063
12350068
12350071

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-furyl)meth [3-(4-fluorophenyl)-7-[(4-fluoro…

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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)	5.88	3.64	-11.17	0	4	0	45	418.443	3	↓ MOL2 SDF SMILES Flexibase

4551332

Analogs

12350060
12350063
12350068
12350071
32677776

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-furyl)meth [3-(4-fluorophenyl)-7-[(4-fluoro…

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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)	5.88	4.05	-11.03	0	4	0	45	418.443	3	↓ MOL2 SDF SMILES Flexibase

49552006

Analogs

8686399

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,3aS,7Z)-3-(2-furyl)-7-(2-furylmethylene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1, 1-[(3S,3aS,7Z)-3-(2-furyl)-7-(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)	2.98	12.06	-17.03	0	8	0	90	423.498	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42495
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 = 42495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42495&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": "42495"        

    });
</script>

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Activity (Go SEA)

Physical Representations