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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

33817780

Analogs

38801963
40877935
3875304

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHdiol BLAHdiol

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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)	4.44	10.42	-77.74	4	6	2	68	480.734	0	↓ MOL2 SDF SMILES Flexibase

19996391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-phenyl-1,3-oxazinan-2-yl]benzoic 2-[(2S)-2-phenyl-1,3-oxazinan-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)	2.97	7.55	-53.31	1	4	-1	61	282.319	3	↓ MOL2 SDF SMILES Flexibase

19996395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-phenyl-1,3-oxazinan-2-yl]benzoic 2-[(2R)-2-phenyl-1,3-oxazinan-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)	2.97	5.85	-50.66	1	4	-1	61	282.319	3	↓ MOL2 SDF SMILES Flexibase

59415979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6S,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6S,7R)-2,2-dimethyl-8-oxo-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)	2.99	8.56	-12.52	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6R,7R)-2,2-dimethyl-8-oxo-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)	2.99	8.79	-16.1	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6S,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6S,7S)-2,2-dimethyl-8-oxo-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)	2.99	8.79	-16.15	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59415985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(6R,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]-1-methyl-ethyl] [1-[(6R,7S)-2,2-dimethyl-8-oxo-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)	2.99	8.66	-15.74	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

59416041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7S)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	0.6	-9.02	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7S)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	1.07	-10.75	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7R)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	1.1	-10.76	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-(1-hydroxy-1-methyl-ethyl)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7R)-7-(1-hydroxy-1-methyl-et…

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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)	-5.15	0.85	-10.97	1	5	0	54	238.287	1	↓ MOL2 SDF SMILES Flexibase

59416048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7S)-7-isocyano-2,2-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)	-5.22	2.11	-8.15	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7S)-7-isocyano-2,2-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)	-5.22	2.3	-9.02	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6S,7R)-7-isocyano-2,2-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)	-5.22	2.3	-9.01	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-isocyano-2,2-dimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (6R,7R)-7-isocyano-2,2-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)	-5.22	2.11	-8.15	0	4	0	34	180.207	0	↓ MOL2 SDF SMILES Flexibase

59416183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6S,7S)-2,2-dimethyl-8-oxo-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)	-0.42	-0.62	-15.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,7S)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6R,7S)-2,2-dimethyl-8-oxo-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)	-0.42	-0.11	-9.93	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6S,7R)-2,2-dimethyl-8-oxo-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)	-0.42	-0.1	-9.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

59416188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,7R)-2,2-dimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]formamide N-[(6R,7R)-2,2-dimethyl-8-oxo-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)	-0.42	-0.62	-15.92	1	5	0	59	198.222	1	↓ MOL2 SDF SMILES Flexibase

60020045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S,6S,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5S,6S,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	9.24	-22.76	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6S,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5R,6S,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	8.4	-21.74	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S,6R,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5S,6R,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	8.4	-22.08	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,6R,7S)-2,2,5,7-tetramethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]methyl [(5R,6R,7S)-2,2,5,7-tetramethyl-…

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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)	3.05	9.23	-23.96	0	9	0	111	392.408	7	↓ MOL2 SDF SMILES Flexibase

60020049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5S,6S,7S)-7-isopropyl-2,2,5-tri…

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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)	3.15	4.58	-8.02	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5R,6S,7S)-7-isopropyl-2,2,5-tri…

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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)	3.15	4.29	-7.46	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5S,6R,7S)-7-isopropyl-2,2,5-tri…

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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)	3.15	3.97	-7.88	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

60020057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R,7S)-7-isopropyl-2,2,5-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one (5R,6R,7S)-7-isopropyl-2,2,5-tri…

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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)	3.15	4.9	-9.08	0	3	0	30	211.305	1	↓ MOL2 SDF SMILES Flexibase

14243557

Analogs

14243558
14243559
14243560

Draw Identity 99% 90% 80% 70%

Popular Name: N-[bis(2-chloroethyl)amino-[2-[(2R,6R)-4,4,6-trimethyl-1,3-oxazinan-2-yl]ethoxy]phosphoryl]-2-chloro N-[bis(2-chloroethyl)amino-[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)	3.40	7.05	-44.42	2	6	1	59	502.271	14	↓ MOL2 SDF SMILES Flexibase

14243558

Analogs

14243559
14243560
14243557

Draw Identity 99% 90% 80% 70%

Popular Name: N-[bis(2-chloroethyl)amino-[2-[(2R,6S)-4,4,6-trimethyl-1,3-oxazinan-2-yl]ethoxy]phosphoryl]-2-chloro N-[bis(2-chloroethyl)amino-[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)	3.40	9.01	-44.01	2	6	1	59	502.271	14	↓ MOL2 SDF SMILES Flexibase

14243559

Analogs

14243560
14243557
14243558

Draw Identity 99% 90% 80% 70%

Popular Name: N-[bis(2-chloroethyl)amino-[2-[(2S,6R)-4,4,6-trimethyl-1,3-oxazinan-2-yl]ethoxy]phosphoryl]-2-chloro N-[bis(2-chloroethyl)amino-[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)	3.40	7.15	-47.18	2	6	1	59	502.271	14	↓ MOL2 SDF SMILES Flexibase

14243560

Analogs

14243557
14243558

Draw Identity 99% 90% 80% 70%

Popular Name: N-[bis(2-chloroethyl)amino-[2-[(2S,6S)-4,4,6-trimethyl-1,3-oxazinan-2-yl]ethoxy]phosphoryl]-2-chloro N-[bis(2-chloroethyl)amino-[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)	3.40	7.11	-46.63	2	6	1	59	502.271	14	↓ MOL2 SDF SMILES Flexibase

37245202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-2-(trifluoromethyl)-1,3-oxazinane (2S)-2-methyl-2-(trifluoromethyl…

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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)	1.56	-0.22	-4.3	1	2	0	21	169.146	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	1.5	-36.66	2	2	1	26	170.154	1	↓ MOL2 SDF SMILES Flexibase

37245204

Analogs

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Popular Name: (2R)-2-methyl-2-(trifluoromethyl)-1,3-oxazinane (2R)-2-methyl-2-(trifluoromethyl…

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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)	1.56	-0.22	-3.26	1	2	0	21	169.146	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	1.5	-36.64	2	2	1	26	170.154	1	↓ MOL2 SDF SMILES Flexibase

37245206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-methylimidazol-2-yl)-2-(trifluoromethyl)-1,3-oxazinane (2S)-2-(1-methylimidazol-2-yl)-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)	0.94	0.98	-5.56	1	4	0	39	235.209	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	1.5	-31.36	2	4	1	40	236.217	2	↓ MOL2 SDF SMILES Flexibase

37245208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-methylimidazol-2-yl)-2-(trifluoromethyl)-1,3-oxazinane (2R)-2-(1-methylimidazol-2-yl)-2…

Find On: PubMed — Wikipedia — Google

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)	0.94	1.8	-7.64	1	4	0	39	235.209	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	2.21	-28.81	2	4	1	40	236.217	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13770
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 = 13770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13770&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": "13770"        

    });
</script>

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