ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12403102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl (2Z)-cyano(2,2-dimethyltetrahydro-4H-pyran-4-ylidene)ethanoate ethyl (2Z)-cyano(2,2-dimethyltet…

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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)	1.93	6.02	-6.94	0	4	0	59	223.272	3	↓ MOL2 SDF SMILES Flexibase

13424792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenol 2-[(4aR,6S,6aR,10bR)-2,3,4,4a,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)	5.42	7.41	-4.53	1	2	0	29	284.399	1	↓ MOL2 SDF SMILES Flexibase

13424793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenol 2-[(4aS,6R,6aR,10bR)-2,3,4,4a,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)	5.42	8.23	-3.74	1	2	0	29	284.399	1	↓ MOL2 SDF SMILES Flexibase

13424919

Analogs

4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aR,6S,6aR,10bR)-2,3,4,4a,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)	5.01	11.26	-6.18	0	3	0	36	306.446	6	↓ MOL2 SDF SMILES Flexibase

13424920

Analogs

4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,6S,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aS,6S,6aR,10bR)-2,3,4,4a,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)	5.01	11.13	-6.48	0	3	0	36	306.446	6	↓ MOL2 SDF SMILES Flexibase

13424921

Analogs

4027087

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aS,6R,6aR,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]butyl 4-[(4aS,6R,6aR,10bR)-2,3,4,4a,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)	5.01	11.03	-6.25	0	3	0	36	306.446	6	↓ MOL2 SDF SMILES Flexibase

59817364

Analogs

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Popular Name: 9-tetrahydropyran-4-ylidenefluorene-2-carboxylic 9-tetrahydropyran-4-ylidenefluor…

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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)	4.28	10.18	-53.96	0	3	-1	49	291.326	1	↓ MOL2 SDF SMILES Flexibase

60019019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[2-[2-(2-tetrahydropyran-4-ylideneethyl)phenyl]sulfonylphenyl]ethylidene]tetrahydropyran 4-[2-[2-[2-(2-tetrahydropyran-4-…

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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)	4.73	10.04	-10.96	0	4	0	53	438.589	6	↓ MOL2 SDF SMILES Flexibase

2090230

Analogs

4027029
4027030
4832936
12491249
1322663

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,6aR,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]isochromene-6,1'-cyclopentane] (4aR,6aR,10bR)-spiro[1,2,3,4,4a,…

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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)	5.37	0.39	-1.44	0	1	0	9	246.394	0	↓ MOL2 SDF SMILES Flexibase

2090231

Analogs

4027029
4027030
4832936
12491249
1322663

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,6aS,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]isochromene-6,1'-cyclopentane] (4aR,6aS,10bR)-spiro[1,2,3,4,4a,…

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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)	5.37	0.16	-1.55	0	1	0	9	246.394	0	↓ MOL2 SDF SMILES Flexibase

2090232

Analogs

4027029
4027030
4832936
12491249
1322663

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,6aS,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]isochromene-6,1'-cyclopentane] (4aS,6aS,10bR)-spiro[1,2,3,4,4a,…

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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)	5.37	0.17	-1.97	0	1	0	9	246.394	0	↓ MOL2 SDF SMILES Flexibase

2090412

Analogs

4023096
4023097
4023098
4023099
12652445

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,6S,6aR,10bR)-6-vinyl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene (4aR,6S,6aR,10bR)-6-vinyl-2,3,4,…

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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)	4.53	0.89	-1.75	0	1	0	9	218.34	1	↓ MOL2 SDF SMILES Flexibase

69049975

Analogs

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Popular Name: 2-tetrahydropyran-4-ylideneethanamine 2-tetrahydropyran-4-ylideneethan…

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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)	-0.04	0.99	-43.73	3	2	1	37	128.195	1	↓ MOL2 SDF SMILES Flexibase

69050689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tetrahydropyran-4-ylidenepropan-1-amine 3-tetrahydropyran-4-ylidenepropa…

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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)	0.23	1.78	-44.41	3	2	1	37	142.222	2	↓ MOL2 SDF SMILES Flexibase

66123012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,7aS)-4'-bromo-1'-(cyclopropylmethyl)-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydro-3H-cyclopenta (1R,3R,7aS)-4'-bromo-1'-(cyclopr…

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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)	5.85	14.05	-10.84	0	4	0	39	480.402	5	↓ MOL2 SDF SMILES Flexibase

66123014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,7aR)-4'-bromo-1'-(cyclopropylmethyl)-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydro-3H-cyclopenta (1R,3R,7aR)-4'-bromo-1'-(cyclopr…

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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)	5.85	13.88	-10.69	0	4	0	39	480.402	5	↓ MOL2 SDF SMILES Flexibase

66124318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,7aS)-4'-bromo-1'-[(4-bromophenyl)methyl]-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]p (1R,3S,7aS)-4'-bromo-1'-[(4-brom…

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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	13.19	-9.24	0	3	0	30	503.234	2	↓ MOL2 SDF SMILES Flexibase

66124319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,7aR)-4'-bromo-1'-[(4-bromophenyl)methyl]-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]p (1R,3S,7aR)-4'-bromo-1'-[(4-brom…

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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	12.76	-10.14	0	3	0	30	503.234	2	↓ MOL2 SDF SMILES Flexibase

66129173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,7aS)-4'-bromo-1'-(cyclopropylmethyl)-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran (1R,3S,7aS)-4'-bromo-1'-(cyclopr…

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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)	4.54	11.18	-8.37	0	3	0	30	388.305	2	↓ MOL2 SDF SMILES Flexibase

66129175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,7aR)-4'-bromo-1'-(cyclopropylmethyl)-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran (1R,3S,7aR)-4'-bromo-1'-(cyclopr…

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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)	4.54	10.73	-9.3	0	3	0	30	388.305	2	↓ MOL2 SDF SMILES Flexibase

66129706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	5.22	13.63	-16.22	0	6	0	65	512.4	7	↓ MOL2 SDF SMILES Flexibase

66129709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	5.22	13.83	-15.06	0	6	0	65	512.4	7	↓ MOL2 SDF SMILES Flexibase

66129711

Analogs

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Popular Name: ethyl 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)	5.22	13.9	-16.62	0	6	0	65	512.4	7	↓ MOL2 SDF SMILES Flexibase

66129713

Analogs

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Popular Name: ethyl 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)	5.22	13.59	-14.52	0	6	0	65	512.4	7	↓ MOL2 SDF SMILES Flexibase

66136617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	3.91	10.64	-13.5	0	5	0	56	420.303	4	↓ MOL2 SDF SMILES Flexibase

66136618

Analogs

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Popular Name: ethyl 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)	3.91	10.82	-12.32	0	5	0	56	420.303	4	↓ MOL2 SDF SMILES Flexibase

66136619

Analogs

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Popular Name: ethyl 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)	3.91	10.89	-13.15	0	5	0	56	420.303	4	↓ MOL2 SDF SMILES Flexibase

66136620

Analogs

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Popular Name: ethyl 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)	3.91	10.57	-12.22	0	5	0	56	420.303	4	↓ MOL2 SDF SMILES Flexibase

66139365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,7aR)-4'-bromo-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydr (1R,3R,7aR)-4'-bromo-1'-[(2E)-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)	8.40	17.8	-11.77	0	4	0	39	562.548	8	↓ MOL2 SDF SMILES Flexibase

66139368

Analogs

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Popular Name: (1S,3R,7aR)-4'-bromo-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydr (1S,3R,7aR)-4'-bromo-1'-[(2E)-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)	8.40	18.01	-12.26	0	4	0	39	562.548	8	↓ MOL2 SDF SMILES Flexibase

66139372

Analogs

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Popular Name: (1R,3R,7aS)-4'-bromo-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydr (1R,3R,7aS)-4'-bromo-1'-[(2E)-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)	8.40	18.06	-12.14	0	4	0	39	562.548	8	↓ MOL2 SDF SMILES Flexibase

66139375

Analogs

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Popular Name: (1S,3R,7aS)-4'-bromo-1'-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydr (1S,3R,7aS)-4'-bromo-1'-[(2E)-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)	8.40	17.76	-11.35	0	4	0	39	562.548	8	↓ MOL2 SDF SMILES Flexibase

66139741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,7aS)-4'-bromo-1'-[(4-bromophenyl)methyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydro-3H-cyclop (1R,3R,7aS)-4'-bromo-1'-[(4-brom…

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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)	7.19	16.06	-11.57	0	4	0	39	595.331	5	↓ MOL2 SDF SMILES Flexibase

66139743

Analogs

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Popular Name: (1R,3R,7aR)-4'-bromo-1'-[(4-bromophenyl)methyl]-3-(phenoxymethyl)spiro[4,6,7,7a-tetrahydro-3H-cyclop (1R,3R,7aR)-4'-bromo-1'-[(4-brom…

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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)	7.19	15.88	-11.33	0	4	0	39	595.331	5	↓ MOL2 SDF SMILES Flexibase

66147721

Analogs

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Popular Name: (1R,3S,7aS)-1'-allyl-4'-bromo-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran-1,3'-indoline (1R,3S,7aS)-1'-allyl-4'-bromo-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)	4.32	10.18	-7.99	0	3	0	30	374.278	2	↓ MOL2 SDF SMILES Flexibase

66147723

Analogs

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Popular Name: (1R,3S,7aR)-1'-allyl-4'-bromo-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran-1,3'-indoline (1R,3S,7aR)-1'-allyl-4'-bromo-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)	4.32	9.73	-8.97	0	3	0	30	374.278	2	↓ MOL2 SDF SMILES Flexibase

66148496

Analogs

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Popular Name: (1R,3S,7aS)-4'-bromo-1'-[(4-fluorophenyl)methyl]-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c] (1R,3S,7aS)-4'-bromo-1'-[(4-fluo…

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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)	5.24	12.64	-9.92	0	3	0	30	442.328	2	↓ MOL2 SDF SMILES Flexibase

66148499

Analogs

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Popular Name: (1R,3S,7aR)-4'-bromo-1'-[(4-fluorophenyl)methyl]-3-methyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c] (1R,3S,7aR)-4'-bromo-1'-[(4-fluo…

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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)	5.24	12.2	-10.79	0	3	0	30	442.328	2	↓ MOL2 SDF SMILES Flexibase

66156473

Analogs

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Popular Name: (1R,3S,7aS)-4'-bromo-3-methyl-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran-1,3'-in (1R,3S,7aS)-4'-bromo-3-methyl-1'…

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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)	3.83	10.15	-9.2	0	3	0	30	372.262	1	↓ MOL2 SDF SMILES Flexibase

66156474

Analogs

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Popular Name: (1R,3S,7aR)-4'-bromo-3-methyl-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyran-1,3'-in (1R,3S,7aR)-4'-bromo-3-methyl-1'…

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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)	3.83	9.69	-10.19	0	3	0	30	372.262	1	↓ MOL2 SDF SMILES Flexibase

66156707

Analogs

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Popular Name: (1R,3R,7aR)-4'-bromo-3-(phenoxymethyl)-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyra (1R,3R,7aR)-4'-bromo-3-(phenoxym…

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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)	5.14	12.92	-11.98	0	4	0	39	464.359	4	↓ MOL2 SDF SMILES Flexibase

66156708

Analogs

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Popular Name: (1S,3R,7aR)-4'-bromo-3-(phenoxymethyl)-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyra (1S,3R,7aR)-4'-bromo-3-(phenoxym…

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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)	5.14	13.12	-12.52	0	4	0	39	464.359	4	↓ MOL2 SDF SMILES Flexibase

66156710

Analogs

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Popular Name: (1R,3R,7aS)-4'-bromo-3-(phenoxymethyl)-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyra (1R,3R,7aS)-4'-bromo-3-(phenoxym…

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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)	5.14	13.19	-12.22	0	4	0	39	464.359	4	↓ MOL2 SDF SMILES Flexibase

66156713

Analogs

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Popular Name: (1S,3R,7aS)-4'-bromo-3-(phenoxymethyl)-1'-prop-2-ynyl-spiro[4,6,7,7a-tetrahydro-3H-cyclopenta[c]pyra (1S,3R,7aS)-4'-bromo-3-(phenoxym…

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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)	5.14	12.87	-11.8	0	4	0	39	464.359	4	↓ MOL2 SDF SMILES Flexibase

69857099

Analogs

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Popular Name: (2Z)-2-[(2S)-2-isopropyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2S)-2-isopropyltetrahyd…

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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)	1.51	5.63	-45.74	0	3	-1	49	183.227	2	↓ MOL2 SDF SMILES Flexibase

69857102

Analogs

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Popular Name: (2Z)-2-[(2R)-2-isopropyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2R)-2-isopropyltetrahyd…

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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)	1.51	5.68	-45.94	0	3	-1	49	183.227	2	↓ MOL2 SDF SMILES Flexibase

69857107

Analogs

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Popular Name: (2Z)-2-[(2R)-2-propyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2R)-2-propyltetrahydrop…

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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	5.84	-45.63	0	3	-1	49	183.227	3	↓ MOL2 SDF SMILES Flexibase

69857116

Analogs

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Popular Name: (2Z)-2-[(2S)-2-propyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2S)-2-propyltetrahydrop…

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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	5.84	-45.61	0	3	-1	49	183.227	3	↓ MOL2 SDF SMILES Flexibase

69857124

Analogs

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Popular Name: (2Z)-2-[(2R)-2-ethyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2R)-2-ethyltetrahydropy…

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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)	1.27	5.06	-45.62	0	3	-1	49	169.2	2	↓ MOL2 SDF SMILES Flexibase

69857133

Analogs

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Popular Name: (2Z)-2-[(2S)-2-ethyltetrahydropyran-4-ylidene]acetic (2Z)-2-[(2S)-2-ethyltetrahydropy…

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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)	1.27	5.06	-45.65	0	3	-1	49	169.2	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101662
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 = 101662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101662&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', {
        "ring.id": "101662"        

    });
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