ZINC 12

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)	4.71	13.95	-15.1	0	6	0	81	485.923	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.71	12.53	-11.22	0	6	0	81	485.923	2	↓ MOL2 SDF SMILES Flexibase

17994338

Analogs

3974230

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Popular Name: (3R,3aR,6aS)-5-(3,4-dichlorophenyl)-3-phenyl-spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]- (3R,3aR,6aS)-5-(3,4-dichlorophen…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SYFM-1-E	Phenylalanyl-tRNA Synthetase Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.22	Binding ≤ 10μM
SYFA-1-B	Phenylalanyl-tRNA Synthetase Alpha Chain (cluster #1 Of 1), Bacterial	Bacteria	5	0.34	Binding ≤ 10μM
SYFA-1-B	Phenylalanyl-tRNA Synthetase Alpha Chain (cluster #1 Of 1), Bacterial	Bacteria	850	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SYFA_STRP8	Q8P1K1	Phenylalanyl-tRNA Synthetase Alpha Chain, Strp8	2	0.36	Binding ≤ 1μM
SYFA_STRP8	Q8P1K1	Phenylalanyl-tRNA Synthetase Alpha Chain, Strp8	2	0.36	Binding ≤ 10μM
SYFM_HUMAN	O95363	Phenylalanyl-tRNA Synthetase Mitochondrial, Human	2000	0.23	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	11.81	-11.12	6	81	492.314	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.54	13.11	-15.81	6	81	492.314	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.54	11.72	-9.09	6	81	492.314	2	↓ MOL2 SDF SMILES Flexibase

17994484

Analogs

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Popular Name: 5-(3-chloro-2-methoxyphenyl)-1-(3-methylphenyl)-3a,6a-dihydrosprio[1H-furo[3,4-c]pyrrole-3,2'-(1'H)-indene]-1',3',4,6(2'H,3H,5H)-tetrone 5-(3-chloro-2-methoxyphenyl)-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)	4.34	12.9	-17.69	0	7	0	90	501.922	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.34	11.51	-13.8	0	7	0	90	501.922	3	↓ MOL2 SDF SMILES Flexibase

17994568

Analogs

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Popular Name: (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2,3-dimethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2' (1R,3aR,6aS)-1-(2-chlorophenyl)-…

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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)	4.68	13.05	-12.71	0	6	0	81	485.923	2	↓ MOL2 SDF SMILES Flexibase

17994921

Analogs

8398530

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Popular Name: 5-cyclohexyl-1',3',4,6-tetraoxo-3-phenylhexahydrospiro(1H-furo[3,4-c]pyrrole-1,2'-[1H]-indene) 5-cyclohexyl-1',3',4,6-tetraoxo-…

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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)	3.46	12.03	-13.41	0	6	0	81	429.472	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.46	10.78	-9.68	0	6	0	81	429.472	2	↓ MOL2 SDF SMILES Flexibase

36123170

Analogs

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Popular Name: (4'R)-1,3-dioxospiro[indane-2,2'-thiazolidine]-4'-carboxylic (4'R)-1,3-dioxospiro[indane-2,2'…

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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)	-1.21	3.94	-48.62	1	5	-1	86	262.266	1	↓ MOL2 SDF SMILES Flexibase

36123173

Analogs

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Popular Name: (4'S)-1,3-dioxospiro[indane-2,2'-thiazolidine]-4'-carboxylic (4'S)-1,3-dioxospiro[indane-2,2'…

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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)	-1.21	4.07	-51.67	1	5	-1	86	262.266	1	↓ MOL2 SDF SMILES Flexibase

22715915

Analogs

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Popular Name: (1R,3aR,6aS)-5-(4-methoxyphenyl)-1-styryl-spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indane]-1', (1R,3aR,6aS)-5-(4-methoxyphenyl)…

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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)	4.07	11.6	-14.36	0	7	0	90	479.488	4	↓ MOL2 SDF SMILES Flexibase

22715921

Analogs

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Popular Name: (1S,3aR,6aS)-5-(4-methoxyphenyl)-1-styryl-spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indane]-1', (1S,3aR,6aS)-5-(4-methoxyphenyl)…

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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)	4.07	12.83	-17.88	0	7	0	90	479.488	4	↓ MOL2 SDF SMILES Flexibase

22741291

Analogs

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Popular Name: (3S,3aS,6aR)-5-(4-chlorophenyl)-3-styryl-spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]-1',3 (3S,3aS,6aR)-5-(4-chlorophenyl)-…

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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)	4.69	14.05	-15.94	0	6	0	81	483.907	3	↓ MOL2 SDF SMILES Flexibase

22748139

Analogs

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Popular Name: (1S,3aR,6aS)-5-(3-chloro-2-methyl-phenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrol (1S,3aR,6aS)-5-(3-chloro-2-methy…

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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)	4.45	12.14	-11.11	0	6	0	81	489.886	2	↓ MOL2 SDF SMILES Flexibase

22753107

Analogs

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Popular Name: (3R,3aS,6aR)-5-(4-nitrophenyl)-3-styryl-spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]-1',3' (3R,3aS,6aR)-5-(4-nitrophenyl)-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)	3.97	12.8	-11.43	0	9	0	127	494.459	4	↓ MOL2 SDF SMILES Flexibase

22753115

Analogs

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Popular Name: (3S,3aS,6aR)-5-(4-nitrophenyl)-3-styryl-spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]-1',3' (3S,3aS,6aR)-5-(4-nitrophenyl)-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)	3.97	12.74	-11.62	0	9	0	127	494.459	4	↓ MOL2 SDF SMILES Flexibase

22754727

Analogs

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Popular Name: (3R,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2 (3R,3aS,6aS)-5-(1,3-benzodioxol-…

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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)	4.06	10.85	-11.6	0	8	0	99	495.487	3	↓ MOL2 SDF SMILES Flexibase

22754732

Analogs

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Popular Name: (3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2 (3S,3aS,6aS)-5-(1,3-benzodioxol-…

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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)	4.06	10.53	-12.14	0	8	0	99	495.487	3	↓ MOL2 SDF SMILES Flexibase

22757837

Analogs

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Popular Name: (3S,3aS,6aR)-5-(2,4-dimethoxyphenyl)-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indan (3S,3aS,6aR)-5-(2,4-dimethoxyphe…

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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	11.56	-15.36	0	8	0	99	497.503	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.74	9.99	-15.09	0	8	0	99	497.503	4	↓ MOL2 SDF SMILES Flexibase

22757845

Analogs

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Popular Name: (3R,3aS,6aR)-5-(2,4-dimethoxyphenyl)-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indan (3R,3aS,6aR)-5-(2,4-dimethoxyphe…

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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	11.69	-19.63	0	8	0	99	497.503	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.74	10.29	-14.89	0	8	0	99	497.503	4	↓ MOL2 SDF SMILES Flexibase

22780539

Analogs

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Popular Name: 2-chloro-2-(2,3,4,5-tetramethylphenyl)indane-1,3-dione 2-chloro-2-(2,3,4,5-tetramethylp…

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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)	4.63	10.29	-10.87	0	2	0	34	312.796	1	↓ MOL2 SDF SMILES Flexibase

22781066

Analogs

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Popular Name: (2R,3S)-2-(4-nitrobenzoyl)-3-phenyl-spiro[cyclopropane-1,2'-indane]-1',3'-dione (2R,3S)-2-(4-nitrobenzoyl)-3-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)	3.92	14.97	-13.51	0	6	0	97	397.386	4	↓ MOL2 SDF SMILES Flexibase

22781074

Analogs

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Popular Name: (2S,3S)-2-(4-nitrobenzoyl)-3-phenyl-spiro[cyclopropane-1,2'-indane]-1',3'-dione (2S,3S)-2-(4-nitrobenzoyl)-3-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)	3.92	14.58	-13.56	0	6	0	97	397.386	4	↓ MOL2 SDF SMILES Flexibase

22781082

Analogs

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Popular Name: (2R,3R)-2-(4-nitrobenzoyl)-3-phenyl-spiro[cyclopropane-1,2'-indane]-1',3'-dione (2R,3R)-2-(4-nitrobenzoyl)-3-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)	3.92	14.64	-13.68	0	6	0	97	397.386	4	↓ MOL2 SDF SMILES Flexibase

22781087

Analogs

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Popular Name: (2S,3R)-2-(4-nitrobenzoyl)-3-phenyl-spiro[cyclopropane-1,2'-indane]-1',3'-dione (2S,3R)-2-(4-nitrobenzoyl)-3-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)	3.92	14.96	-13.46	0	6	0	97	397.386	4	↓ MOL2 SDF SMILES Flexibase

22781231

Analogs

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Popular Name: 2-[bis(4-butylphenyl)methyl]-2-nitro-indane-1,3-dione 2-[bis(4-butylphenyl)methyl]-2-n…

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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)	7.56	17.91	-11.57	0	5	0	80	469.581	10	↓ MOL2 SDF SMILES Flexibase

22781352

Analogs

3213030

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Popular Name: (1S,3aS,6aS)-1-(4-chlorophenyl)-5-cyclopentyl-spiro[3a,6a-dihydro-1H-furo[4,3-c]pyrrole-3,2'-indane] (1S,3aS,6aS)-1-(4-chlorophenyl)-…

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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)	3.63	10.89	-9.7	0	6	0	81	449.89	2	↓ MOL2 SDF SMILES Flexibase

22781424

Analogs

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Popular Name: 2-bromo-2-[(1S)-3-oxo-1-phenyl-heptyl]indane-1,3-dione 2-bromo-2-[(1S)-3-oxo-1-phenyl-h…

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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)	5.04	12.49	-9.6	0	3	0	51	413.311	7	↓ MOL2 SDF SMILES Flexibase

22781431

Analogs

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Popular Name: 2-bromo-2-[(1R)-3-oxo-1-phenyl-heptyl]indane-1,3-dione 2-bromo-2-[(1R)-3-oxo-1-phenyl-h…

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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)	5.04	12.49	-9.57	0	3	0	51	413.311	7	↓ MOL2 SDF SMILES Flexibase

22781520

Analogs

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Popular Name: 2-bromo-2-[(1S)-3-oxo-1-phenyl-butyl]indane-1,3-dione 2-bromo-2-[(1S)-3-oxo-1-phenyl-b…

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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)	3.47	10.13	-9.78	0	3	0	51	371.23	4	↓ MOL2 SDF SMILES Flexibase

22781526

Analogs

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Popular Name: 2-bromo-2-[(1R)-3-oxo-1-phenyl-butyl]indane-1,3-dione 2-bromo-2-[(1R)-3-oxo-1-phenyl-b…

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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)	3.47	10.2	-10.52	0	3	0	51	371.23	4	↓ MOL2 SDF SMILES Flexibase

22781585

Analogs

1228935

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Popular Name: (1S,3aS,6aS)-1-(4-bromophenyl)-5-cyclopentyl-spiro[3a,6a-dihydro-1H-furo[4,3-c]pyrrole-3,2'-indane]- (1S,3aS,6aS)-1-(4-bromophenyl)-5…

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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)	3.76	11	-9.64	0	6	0	81	494.341	2	↓ MOL2 SDF SMILES Flexibase

59415921

Analogs

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Popular Name: (1R,3aS,6aS)-1-(4-chlorophenyl)-5-(2-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-inda (1R,3aS,6aS)-1-(4-chlorophenyl)-…

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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)	3.84	12.59	-17.5	0	9	0	127	502.866	3	↓ MOL2 SDF SMILES Flexibase

59415940

Analogs

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Popular Name: N-[4-[(3S,3aS,6aR)-1',3',4,6-tetraoxo-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-inda N-[4-[(3S,3aS,6aR)-1',3',4,6-tet…

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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)	2.92	10.01	-17	1	8	0	110	494.503	3	↓ MOL2 SDF SMILES Flexibase

59415943

Analogs

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Popular Name: N-[4-[(3R,3aS,6aR)-1',3',4,6-tetraoxo-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-inda N-[4-[(3R,3aS,6aR)-1',3',4,6-tet…

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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)	2.92	10.32	-16.53	1	8	0	110	494.503	3	↓ MOL2 SDF SMILES Flexibase

59417304

Analogs

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Popular Name: (3S,3aS,6aR)-5-cycloheptyl-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]-1',3',4 (3S,3aS,6aR)-5-cycloheptyl-3-(p-…

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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)	4.42	11.65	-9.98	0	6	0	81	457.526	2	↓ MOL2 SDF SMILES Flexibase

59417305

Analogs

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Popular Name: (3R,3aS,6aR)-5-cycloheptyl-3-(p-tolyl)spiro[3a,6a-dihydro-3H-furo[3,4-c]pyrrole-1,2'-indane]-1',3',4 (3R,3aS,6aR)-5-cycloheptyl-3-(p-…

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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)	4.42	11.99	-9.55	0	6	0	81	457.526	2	↓ MOL2 SDF SMILES Flexibase

1785186

Analogs

9159567
9159568

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Popular Name: (1S,2S,3aR)-1-(4-isobutylbenzoyl)-2-o-phenetyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-in (1S,2S,3aR)-1-(4-isobutylbenzoyl…

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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)	7.22	19.12	-17.77	0	5	0	64	581.712	7	↓ MOL2 SDF SMILES Flexibase

1785340

Analogs

8917741
8917742
9088647
9088648
9089652

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Popular Name: (1R,2S,3aS)-1-(4-isobutylbenzoyl)-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3 (1R,2S,3aS)-1-(4-isobutylbenzoyl…

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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)	7.34	19.19	-14.28	0	5	0	64	567.685	6	↓ MOL2 SDF SMILES Flexibase

1790441

Analogs

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Popular Name: (1R,2R,3aS)-7-fluoro-1-m-anisoyl-2-o-phenetyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-ind (1R,2R,3aS)-7-fluoro-1-m-anisoyl…

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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)	6.09	15.81	-18.39	0	6	0	73	573.62	6	↓ MOL2 SDF SMILES Flexibase

1790460

Analogs

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Popular Name: (1R,2S,3aS)-2-(2-chlorophenyl)-7-fluoro-1-m-anisoyl-spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3, (1R,2S,3aS)-2-(2-chlorophenyl)-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)	6.33	14.83	-17.77	0	5	0	64	564.012	4	↓ MOL2 SDF SMILES Flexibase

1790851

Analogs

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Popular Name: (1R,2R,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2-thenoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinol (1R,2R,3aS)-7-chloro-2-(3,4-dime…

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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)	6.21	0.32	-14.35	0	6	0	72	582.077	5	↓ MOL2 SDF SMILES Flexibase

1790952

Analogs

35843342
35843343
35843344

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Popular Name: (1S,2S,3aR)-7-chloro-1-m-anisoyl-2-(3-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3, (1S,2S,3aR)-7-chloro-1-m-anisoyl…

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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)	6.72	15.25	-17.11	0	6	0	73	576.048	5	↓ MOL2 SDF SMILES Flexibase

64548703

Analogs

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Popular Name: chloro(phenyl)dispiro[BLAH]trione chloro(phenyl)dispiro[BLAH]trione

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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)	4.49	10.29	-11.33	1	5	0	66	486.98	1	↓ MOL2 SDF SMILES Flexibase

64548885

Analogs

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Popular Name: (3,4-dimethoxyphenyl)dispiro[BLAH]trione (3,4-dimethoxyphenyl)dispiro[BLA…

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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)	3.48	8.95	-14.53	1	7	0	85	512.587	3	↓ MOL2 SDF SMILES Flexibase

64549661

Analogs

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Popular Name: nitro(phenyl)dispiro[BLAH]trione nitro(phenyl)dispiro[BLAH]trione

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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)	3.77	10.49	-14.28	1	8	0	112	497.532	2	↓ MOL2 SDF SMILES Flexibase

64549703

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-nitro-dispiro[BLAH]trione (3,4-dimethoxyphenyl)-nitro-disp…

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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)	3.41	9.68	-16.62	1	10	0	131	557.584	4	↓ MOL2 SDF SMILES Flexibase

64549704

Analogs

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Popular Name: nitro-(3,4,5-trimethoxyphenyl)dispiro[BLAH]trione nitro-(3,4,5-trimethoxyphenyl)di…

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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	9.62	-17.44	1	11	0	140	587.61	5	↓ MOL2 SDF SMILES Flexibase

64549804

Analogs

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Popular Name: (4-isopropylphenyl)dispiro[BLAH]trione (4-isopropylphenyl)dispiro[BLAH]…

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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)	5.34	11.7	-11.97	1	5	0	66	494.616	2	↓ MOL2 SDF SMILES Flexibase

64549805

Analogs

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Popular Name: (3-bromophenyl)-nitro-dispiro[BLAH]trione (3-bromophenyl)-nitro-dispiro[BL…

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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)	4.55	11.08	-13.7	1	8	0	112	576.428	2	↓ MOL2 SDF SMILES Flexibase

64549817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(4-isopropylphenyl)dispiro[BLAH]trione chloro-(4-isopropylphenyl)dispir…

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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)	6.00	12.23	-10.98	1	5	0	66	529.061	2	↓ MOL2 SDF SMILES Flexibase

64549933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)dispiro[BLAH]trione (4-chlorophenyl)dispiro[BLAH]trione

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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)	4.51	10.26	-11.43	1	5	0	66	486.98	1	↓ MOL2 SDF SMILES Flexibase

64549961

Analogs

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Popular Name: (2-chlorophenyl)-nitro-dispiro[BLAH]trione (2-chlorophenyl)-nitro-dispiro[B…

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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	10.88	-14.99	1	8	0	112	531.977	2	↓ MOL2 SDF SMILES Flexibase

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