ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35622716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1R,3R)-1-(3,5-ditert-butyl-4-hy…

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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)	4.03	8.96	-33.47	5	6	0	113	436.552	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.89	-52.76	4	6	-1	108	435.544	4	↓ MOL2 SDF SMILES Flexibase

35622717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1S,3R)-1-(3,5-ditert-butyl-4-hy…

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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)	4.03	8.82	-37.07	5	6	0	113	436.552	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.61	-56.24	4	6	-1	108	435.544	4	↓ MOL2 SDF SMILES Flexibase

35622718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1R,3S)-1-(3,5-ditert-butyl-4-hy…

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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)	4.03	8.55	-35.8	5	6	0	113	436.552	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.54	-51.28	4	6	-1	108	435.544	4	↓ MOL2 SDF SMILES Flexibase

35622719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1S,3S)-1-(3,5-ditert-butyl-4-hy…

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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)	4.03	8.92	-33.61	5	6	0	113	436.552	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.75	-51.56	4	6	-1	108	435.544	4	↓ MOL2 SDF SMILES Flexibase

35623187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.37	7.8	-8.93	2	6	0	73	366.417	5	↓ MOL2 SDF SMILES Flexibase

35623188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.37	6.76	-9.53	2	6	0	73	366.417	5	↓ MOL2 SDF SMILES Flexibase

35623189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.37	7.46	-11.14	2	6	0	73	366.417	5	↓ MOL2 SDF SMILES Flexibase

35623190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.37	7.22	-10.01	2	6	0	73	366.417	5	↓ MOL2 SDF SMILES Flexibase

11815609

Analogs

11815610
21715420
21715422
21715494
21715495

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one 3-methyl-1-[(1S)-1-(4-methylsulf…

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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)	5.36	0.2	-10.63	1	3	0	36	378.541	4	↓ MOL2 SDF SMILES Flexibase

11815610

Analogs

21715420
21715422
21715494
21715495
21715530

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one 3-methyl-1-[(1R)-1-(4-methylsulf…

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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)	5.36	0.19	-10.64	1	3	0	36	378.541	4	↓ MOL2 SDF SMILES Flexibase

11843916

Analogs

11843917
25155968

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methoxy-ethanone 1-[(1S)-1-(2-fluoro-4-methoxy-ph…

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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	0.45	-14.64	1	5	0	55	368.408	4	↓ MOL2 SDF SMILES Flexibase

11843917

Analogs

25155968
11843916

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methoxy-ethanone 1-[(1R)-1-(2-fluoro-4-methoxy-ph…

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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	0.43	-14.67	1	5	0	55	368.408	4	↓ MOL2 SDF SMILES Flexibase

12005413

Analogs

12005417

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1S)-1-(4-methoxy-2,3-dimethyl-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxo-ethyl] N-[2-[(1S)-1-(4-methoxy-2,3-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)	3.23	-1.71	-10.86	2	6	0	74	405.498	4	↓ MOL2 SDF SMILES Flexibase

12005417

Analogs

12005413

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1R)-1-(4-methoxy-2,3-dimethyl-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxo-ethyl] N-[2-[(1R)-1-(4-methoxy-2,3-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)	3.23	-1.61	-12.16	2	6	0	74	405.498	4	↓ MOL2 SDF SMILES Flexibase

12021434

Analogs

12021438
39227804
39227805
39227905
39227918

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylsulfanyl-ethanone 1-[(1S)-1-(2,3-dimethoxyphenyl)-…

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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)	3.62	0.57	-13.84	1	5	0	55	396.512	5	↓ MOL2 SDF SMILES Flexibase

12021438

Analogs

39227905
39227918
39227919
39228001
39228002

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylsulfanyl-ethanone 1-[(1R)-1-(2,3-dimethoxyphenyl)-…

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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)	3.62	0.56	-13.75	1	5	0	55	396.512	5	↓ MOL2 SDF SMILES Flexibase

12028417

Analogs

12028418

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2-chloro-6-fluoro-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylsulfanyl-eth 1-[(1S)-1-(2-chloro-6-fluoro-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)	4.54	0.34	-11.82	1	3	0	36	388.895	3	↓ MOL2 SDF SMILES Flexibase

12028418

Analogs

12028417

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2-chloro-6-fluoro-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylsulfanyl-eth 1-[(1R)-1-(2-chloro-6-fluoro-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)	4.54	0.35	-11.82	1	3	0	36	388.895	3	↓ MOL2 SDF SMILES Flexibase

2087725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-2-acetyl-1-(4-isopropoxy-3-methoxy-phenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid (1S,3S)-2-acetyl-1-(4-isopropoxy…

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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)	3.55	9.97	-12.79	1	7	0	81	436.508	6	↓ MOL2 SDF SMILES Flexibase

2087727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-2-acetyl-1-(4-isopropoxy-3-methoxy-phenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid (1R,3S)-2-acetyl-1-(4-isopropoxy…

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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)	3.55	11.68	-18.46	1	7	0	81	436.508	6	↓ MOL2 SDF SMILES Flexibase

2087728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-2-acetyl-1-(4-isopropoxy-3-methoxy-phenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid (1S,3R)-2-acetyl-1-(4-isopropoxy…

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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)	3.55	11.6	-18.37	1	7	0	81	436.508	6	↓ MOL2 SDF SMILES Flexibase

2087729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-2-acetyl-1-(4-isopropoxy-3-methoxy-phenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid (1R,3R)-2-acetyl-1-(4-isopropoxy…

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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)	3.55	9.9	-13.02	1	7	0	81	436.508	6	↓ MOL2 SDF SMILES Flexibase

2091972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-2-acetyl-1-(2-chlorophenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid-methyl-ester (1R,3R)-2-acetyl-1-(2-chlorophen…

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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)	3.79	-0.18	-8.53	1	5	0	62	382.847	3	↓ MOL2 SDF SMILES Flexibase

2091974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-2-acetyl-1-(2-chlorophenyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-acid-methyl-ester (1S,3R)-2-acetyl-1-(2-chlorophen…

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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)	3.79	11.21	-12.76	1	5	0	62	382.847	3	↓ MOL2 SDF SMILES Flexibase

2094071

Analogs

9034087
9034088

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(4-carbomethoxyphenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-aci (1S,3R)-1-(4-carbomethoxyphenyl)…

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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)	3.90	12.24	-22.15	1	7	0	89	440.883	6	↓ MOL2 SDF SMILES Flexibase

2094073

Analogs

9034087
9034088

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-(4-carbomethoxyphenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydro-$b-carboline-3-carboxylic-aci (1R,3R)-1-(4-carbomethoxyphenyl)…

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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)	3.90	10.29	-13.75	1	7	0	89	440.883	6	↓ MOL2 SDF SMILES Flexibase

2801914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(3-methoxy-4-propoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1S,3S)-1-(3-methoxy-4-propoxy-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)	2.01	-1.02	-38.14	3	6	0	90	380.444	6	↓ MOL2 SDF SMILES Flexibase

2801915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-(3-methoxy-4-propoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1R,3S)-1-(3-methoxy-4-propoxy-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)	2.01	-1.31	-42.65	3	6	0	90	380.444	6	↓ MOL2 SDF SMILES Flexibase

2801916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(3-methoxy-4-propoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1S,3R)-1-(3-methoxy-4-propoxy-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)	2.01	-0.91	-40.75	3	6	0	90	380.444	6	↓ MOL2 SDF SMILES Flexibase

2801917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-(3-methoxy-4-propoxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate (1R,3R)-1-(3-methoxy-4-propoxy-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)	2.01	-1.02	-38.11	3	6	0	90	380.444	6	↓ MOL2 SDF SMILES Flexibase

55112340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-2-acetyl-1-[4-(diethylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic (1R,3R)-2-acetyl-1-[4-(diethylam…

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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)	1.94	11.38	-57.25	2	6	0	81	405.498	5	↓ MOL2 SDF SMILES Flexibase

55112344

Analogs

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Popular Name: (1S,3R)-2-acetyl-1-[4-(diethylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic (1S,3R)-2-acetyl-1-[4-(diethylam…

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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)	1.94	13.25	-87.92	2	6	0	81	405.498	5	↓ MOL2 SDF SMILES Flexibase

55112346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-2-acetyl-1-[4-(diethylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic (1R,3S)-2-acetyl-1-[4-(diethylam…

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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)	1.94	13.16	-89.51	2	6	0	81	405.498	5	↓ MOL2 SDF SMILES Flexibase

55112350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-2-acetyl-1-[4-(diethylamino)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic (1S,3S)-2-acetyl-1-[4-(diethylam…

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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)	1.94	12.68	-93.51	2	6	0	81	405.498	5	↓ MOL2 SDF SMILES Flexibase

67726793

Analogs

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Popular Name: N-[3-[(1S)-1-(2-chloro-6-fluoro-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxo-propyl]acet N-[3-[(1S)-1-(2-chloro-6-fluoro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	9.07	-19.79	2	5	0	65	413.88	4	↓ MOL2 SDF SMILES Flexibase

67726796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-(2-chloro-6-fluoro-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxo-propyl]acet N-[3-[(1R)-1-(2-chloro-6-fluoro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	9.1	-19.84	2	5	0	65	413.88	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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