ZINC 12

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ZINC Item

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36108733

Analogs

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Popular Name: (11bS)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-bromophenyl)sulfonyl…

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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)	2.85	6.9	-11.22	0	5	0	58	421.316	2	↓ MOL2 SDF SMILES Flexibase

36108734

Analogs

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Popular Name: (11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-bromophenyl)sulfonyl…

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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)	2.85	6.92	-14.73	0	5	0	58	421.316	2	↓ MOL2 SDF SMILES Flexibase

36108735

Analogs

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Popular Name: (11bS)-2-(3,4-dichlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(3,4-dichlorophenyl)sul…

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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)	3.32	7.25	-11.97	0	5	0	58	411.31	2	↓ MOL2 SDF SMILES Flexibase

36108736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-2-(3,4-dichlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(3,4-dichlorophenyl)sul…

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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)	3.32	7.28	-15.54	0	5	0	58	411.31	2	↓ MOL2 SDF SMILES Flexibase

36108737

Analogs

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Popular Name: (11bS)-2-(2,5-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(2,5-dimethoxyphenyl)su…

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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)	2.08	5.4	-18.06	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

36108738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-2-(2,5-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(2,5-dimethoxyphenyl)su…

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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)	2.08	5.42	-13.45	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

36108741

Analogs

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Popular Name: (11bS)-2-(2-methoxy-4,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bS)-2-(2-methoxy-4,5-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)	2.85	7.33	-16.98	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108742

Analogs

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Popular Name: (11bR)-2-(2-methoxy-4,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bR)-2-(2-methoxy-4,5-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)	2.85	7.34	-12.77	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108743

Analogs

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Popular Name: (11bS)-2-(4-methoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bS)-2-(4-methoxy-2,5-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)	2.85	6.72	-16.08	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108744

Analogs

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Popular Name: (11bR)-2-(4-methoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin- (11bR)-2-(4-methoxy-2,5-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)	2.85	6.63	-11.69	0	6	0	67	400.5	3	↓ MOL2 SDF SMILES Flexibase

36108745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-2-(3-chloro-4-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bS)-2-(3-chloro-4-methoxy-phe…

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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)	2.70	6.21	-17.51	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-2-(3-chloro-4-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bR)-2-(3-chloro-4-methoxy-phe…

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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)	2.70	6.17	-14.22	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-2-(4-ethoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4 (11bS)-2-(4-ethoxy-2,5-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)	3.22	7.68	-17.36	0	6	0	67	414.527	4	↓ MOL2 SDF SMILES Flexibase

36108750

Analogs

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Popular Name: (11bR)-2-(4-ethoxy-2,5-dimethyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4 (11bR)-2-(4-ethoxy-2,5-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)	3.22	7.69	-11.58	0	6	0	67	414.527	4	↓ MOL2 SDF SMILES Flexibase

36108759

Analogs

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Popular Name: (11bS)-2-(4-isopropoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bS)-2-(4-isopropoxyphenyl)sul…

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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)	2.83	7.2	-16.08	0	6	0	67	400.5	4	↓ MOL2 SDF SMILES Flexibase

36108760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-2-(4-isopropoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (11bR)-2-(4-isopropoxyphenyl)sul…

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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)	2.83	7.16	-12.8	0	6	0	67	400.5	4	↓ MOL2 SDF SMILES Flexibase

36108761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-2-(5-chloro-2-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bS)-2-(5-chloro-2-methoxy-phe…

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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)	2.70	6.63	-16.48	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

36108762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-2-(5-chloro-2-methoxy-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-on (11bR)-2-(5-chloro-2-methoxy-phe…

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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)	2.70	6.65	-11.54	0	6	0	67	406.891	3	↓ MOL2 SDF SMILES Flexibase

22658780

Analogs

23306847
23306850

Draw Identity 99% 90% 80% 70%

Popular Name: (11bR)-10-fluoro-2-(4-vinylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bR)-10-fluoro-2-(4-vinylpheny…

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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)	3.03	7.49	-13.22	0	5	0	58	386.448	3	↓ MOL2 SDF SMILES Flexibase

22658783

Analogs

23306847
23306850

Draw Identity 99% 90% 80% 70%

Popular Name: (11bS)-10-fluoro-2-(4-vinylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bS)-10-fluoro-2-(4-vinylpheny…

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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)	3.03	7.49	-13.23	0	5	0	58	386.448	3	↓ MOL2 SDF SMILES Flexibase

22659783

Analogs

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Popular Name: (11bR)-2-(2,4,6-trimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bR)-2-(2,4,6-trimethylphenyl)…

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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	8.08	-10.81	0	5	0	58	384.501	2	↓ MOL2 SDF SMILES Flexibase

22659787

Analogs

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Popular Name: (11bS)-2-(2,4,6-trimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bS)-2-(2,4,6-trimethylphenyl)…

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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	8.22	-10.7	0	5	0	58	384.501	2	↓ MOL2 SDF SMILES Flexibase

22660574

Analogs

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Popular Name: (11bR)-2-(2-methoxy-5-methyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-on (11bR)-2-(2-methoxy-5-methyl-phe…

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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)	2.47	6.83	-13.18	0	6	0	67	386.473	3	↓ MOL2 SDF SMILES Flexibase

22660578

Analogs

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Popular Name: (11bS)-2-(2-methoxy-5-methyl-phenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-on (11bS)-2-(2-methoxy-5-methyl-phe…

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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)	2.47	6.79	-14.51	0	6	0	67	386.473	3	↓ MOL2 SDF SMILES Flexibase

22661531

Analogs

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Popular Name: (11bR)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bR)-2-(4-tert-butylphenyl)sul…

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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	8.62	-11.21	0	5	0	58	398.528	3	↓ MOL2 SDF SMILES Flexibase

22661535

Analogs

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Popular Name: (11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bS)-2-(4-tert-butylphenyl)sul…

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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	8.63	-11.22	0	5	0	58	398.528	3	↓ MOL2 SDF SMILES Flexibase

22668489

Analogs

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Popular Name: (11bR)-2-(3,4-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bR)-2-(3,4-dimethoxyphenyl)su…

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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)	1.68	5.54	-15.04	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

22668492

Analogs

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Popular Name: (11bS)-2-(3,4-dimethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one (11bS)-2-(3,4-dimethoxyphenyl)su…

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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)	1.68	5.56	-15.56	0	7	0	76	402.472	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 52741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

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