ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

2091604

Analogs

2146923
2146926
6310969
6310972
6420340

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(1R)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6R,12aS)-2-[(1R)-1-methylpropyl…

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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)	3.61	11.37	-12.31	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091605

Analogs

2150684
2150685
6310969
6310972
8739772

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-[(1S)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6R,12aS)-2-[(1S)-1-methylpropyl…

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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)	3.61	11.37	-12.27	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091606

Analogs

2146923
2146926
6310969
6310972
8739772

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1R)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6S,12aS)-2-[(1R)-1-methylpropyl…

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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)	3.61	0.02	-11.15	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091608

Analogs

2148935
2150031
2150684
2150685

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-[(1S)-1-methylpropyl]-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbo (6S,12aS)-2-[(1S)-1-methylpropyl…

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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)	3.61	0.02	-11.23	1	8	0	102	432.48	4	↓ MOL2 SDF SMILES Flexibase

2091645

Analogs

8743240
8743241

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(3-butoxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-(3-butoxypropyl)-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)	4.10	-1.02	-14.44	1	9	0	111	490.56	9	↓ MOL2 SDF SMILES Flexibase

2091646

Analogs

8743240
8743241

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(3-butoxypropyl)-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-(3-butoxypropyl)-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)	4.10	-1.25	-13.16	1	9	0	111	490.56	9	↓ MOL2 SDF SMILES Flexibase

2091774

Analogs

6310440
6310444
15955219
15955220

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-butyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-butyl-6-(4-methoxyph…

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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)	3.96	-0.31	-11.71	1	6	0	65	417.509	5	↓ MOL2 SDF SMILES Flexibase

2091776

Analogs

6310440
6310444
15955219
15955220

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-butyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-butyl-6-(4-methoxyph…

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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)	3.96	-1.14	-10.62	1	6	0	65	417.509	5	↓ MOL2 SDF SMILES Flexibase

2092043

Analogs

2149135
2149138
2149498
2149501
11692249

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aR)-2-propyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6R,12aR)-2-propyl-6-(3,4,5-trim…

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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)	2.98	9.09	-14.14	1	8	0	84	463.534	6	↓ MOL2 SDF SMILES Flexibase

2092044

Analogs

2149135
2149138
2149498
2149501
11692249

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aR)-2-propyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6S,12aR)-2-propyl-6-(3,4,5-trim…

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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)	2.98	0.34	-14.66	1	8	0	84	463.534	6	↓ MOL2 SDF SMILES Flexibase

2092170

Analogs

16031241
16031243

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isobutyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline (6R,12aS)-2-isobutyl-6-(3,4,5-tr…

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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	0	-12.8	1	8	0	84	477.561	6	↓ MOL2 SDF SMILES Flexibase

2092172

Analogs

16031241
16031243

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isobutyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline (6S,12aS)-2-isobutyl-6-(3,4,5-tr…

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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	9.58	-13.5	1	8	0	84	477.561	6	↓ MOL2 SDF SMILES Flexibase

2092298

Analogs

2154560
2154563
6427003
6427033
34971426

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isobutyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-isobutyl-6-p-cumenyl…

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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)	5.10	-0.06	-8.9	1	5	0	56	429.564	4	↓ MOL2 SDF SMILES Flexibase

2092299

Analogs

2154560
2154563
6427003
6427033
34971426

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isobutyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-isobutyl-6-p-cumenyl…

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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)	5.10	-0.28	-8.3	1	5	0	56	429.564	4	↓ MOL2 SDF SMILES Flexibase

2092323

Analogs

2148252
2148255
6420334
6420358
16031438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R,12aS)-1,4-diketo-2-propyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic-ac 4-[(6R,12aS)-1,4-diketo-2-propyl…

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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)	3.52	0.69	-13.89	1	7	0	82	431.492	5	↓ MOL2 SDF SMILES Flexibase

2092324

Analogs

2148014
2148252
2148255
2149425
2149427

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S,12aS)-1,4-diketo-2-propyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic-ac 4-[(6S,12aS)-1,4-diketo-2-propyl…

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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)	3.52	10.61	-13.47	1	7	0	83	431.492	5	↓ MOL2 SDF SMILES Flexibase

2092637

Analogs

2154323
2154325

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isoamyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-isoamyl-6-p-cumenyl-…

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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)	5.64	0.78	-9.92	1	5	0	56	443.591	5	↓ MOL2 SDF SMILES Flexibase

2092639

Analogs

2154323
2154325

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isoamyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-isoamyl-6-p-cumenyl-…

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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)	5.64	-0.03	-8.63	1	5	0	56	443.591	5	↓ MOL2 SDF SMILES Flexibase

2092983

Analogs

2149498
2149501
11692249
11692250
11692255

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isoamyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6R,12aS)-2-isoamyl-6-(3,4,5-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)	3.75	0.17	-13.04	1	8	0	84	491.588	7	↓ MOL2 SDF SMILES Flexibase

2092984

Analogs

2149498
2149501
11692249
11692250
11692255

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isoamyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline- (6S,12aS)-2-isoamyl-6-(3,4,5-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)	3.75	-0.07	-13.97	1	8	0	84	491.588	7	↓ MOL2 SDF SMILES Flexibase

2093165

Analogs

2156217
2156220
15953950
15953951

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(3-butoxypropyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6R,12aS)-2-(3-butoxypropyl)-6-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)	4.16	-0.94	-12.01	1	6	0	65	445.563	8	↓ MOL2 SDF SMILES Flexibase

2093167

Analogs

2156217
2156220
15953950
15953951

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(3-butoxypropyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quino (6S,12aS)-2-(3-butoxypropyl)-6-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)	4.16	-1.77	-10.55	1	6	0	65	445.563	8	↓ MOL2 SDF SMILES Flexibase

2093260

Analogs

2154367
4062908
6655874
8742440
8742441

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-amyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-amyl-6-p-cumenyl-6,7…

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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)	5.93	0.59	-10.08	1	5	0	56	443.591	6	↓ MOL2 SDF SMILES Flexibase

2093261

Analogs

4062908
6655874
8742440
8742441

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-amyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-amyl-6-p-cumenyl-6,7…

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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)	5.93	13.44	-8.73	1	5	0	56	443.591	6	↓ MOL2 SDF SMILES Flexibase

2093501

Analogs

5878962
5878963
8917937
15953603

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6R,12aS)-1,4-diketo-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-2-yl]propyl-dim 3-[(6R,12aS)-1,4-diketo-6-phenyl…

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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)	2.77	0.13	-45.77	2	6	1	60	417.533	5	↓ MOL2 SDF SMILES Flexibase

2093502

Analogs

5878962
5878963
8917937
15953603

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6S,12aS)-1,4-diketo-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-2-yl]propyl-dim 3-[(6S,12aS)-1,4-diketo-6-phenyl…

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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)	2.77	-0.7	-43.46	2	6	1	60	417.533	5	↓ MOL2 SDF SMILES Flexibase

2093514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6R,12aS)-1,4-diketo-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-2-yl]carbamic-a N-[(6R,12aS)-1,4-diketo-6-phenyl…

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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)	3.26	-1.71	-11.83	2	8	0	94	446.507	4	↓ MOL2 SDF SMILES Flexibase

2093516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6S,12aS)-1,4-diketo-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-2-yl]carbamic-a N-[(6S,12aS)-1,4-diketo-6-phenyl…

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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)	3.26	-2.57	-11.41	2	8	0	94	446.507	4	↓ MOL2 SDF SMILES Flexibase

2093521

Analogs

2149343
2151885
2151887
2154860
2154866

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-methyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-methyl-6-p-cumenyl-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)	3.98	-0.86	-9.2	1	5	0	56	387.483	2	↓ MOL2 SDF SMILES Flexibase

2093523

Analogs

2149343
2151885
2151887
8738276
8738278

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-methyl-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-methyl-6-p-cumenyl-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)	3.98	-0.69	-9.81	1	5	0	56	387.483	2	↓ MOL2 SDF SMILES Flexibase

2093672

Analogs

15956264
15956265
1323490

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6R,12aS)-6-(4-carbomethoxyphenyl)-1,4-diketo-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin 3-[(6R,12aS)-6-(4-carbomethoxyph…

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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)	3.69	13.63	-46.82	2	8	1	87	503.623	9	↓ MOL2 SDF SMILES Flexibase

2093675

Analogs

1323490

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6S,12aS)-6-(4-carbomethoxyphenyl)-1,4-diketo-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin 3-[(6S,12aS)-6-(4-carbomethoxyph…

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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)	3.69	13.07	-45.9	2	8	1	87	503.623	9	↓ MOL2 SDF SMILES Flexibase

2093785

Analogs

2147319
2150218

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aR)-2-methyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6R,12aR)-2-methyl-6-(3,4,5-trim…

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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)	2.10	-0.88	-14.64	1	8	0	84	435.48	4	↓ MOL2 SDF SMILES Flexibase

2093788

Analogs

2147319
2150218

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aR)-2-methyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1 (6S,12aR)-2-methyl-6-(3,4,5-trim…

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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)	2.10	-0.12	-15.23	1	8	0	84	435.48	4	↓ MOL2 SDF SMILES Flexibase

2093835

Analogs

2149888
2149891
9168309
9168314

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-hexyl-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-2-hexyl-6-(3-nitrophen…

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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)	4.85	-0.16	-12.84	1	8	0	102	460.534	7	↓ MOL2 SDF SMILES Flexibase

2093837

Analogs

9168309
9168314

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-hexyl-6-(3-nitrophenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-2-hexyl-6-(3-nitrophen…

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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)	4.85	-0.39	-11.7	1	8	0	102	460.534	7	↓ MOL2 SDF SMILES Flexibase

2093882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(3-isopropoxypropyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-q (6R,12aS)-2-(3-isopropoxypropyl)…

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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	10.77	-11.4	1	6	0	66	431.536	6	↓ MOL2 SDF SMILES Flexibase

2093883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(3-isopropoxypropyl)-6-phenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-q (6S,12aS)-2-(3-isopropoxypropyl)…

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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	10.68	-10.84	1	6	0	66	431.536	6	↓ MOL2 SDF SMILES Flexibase

2094111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isobutyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qu (6R,12aS)-2-isobutyl-6-(4-methox…

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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)	3.65	-0.74	-10.06	1	6	0	65	417.509	4	↓ MOL2 SDF SMILES Flexibase

2094112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isobutyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qu (6S,12aS)-2-isobutyl-6-(4-methox…

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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)	3.65	-0.98	-10.33	1	6	0	65	417.509	4	↓ MOL2 SDF SMILES Flexibase

2094137

Analogs

2150495
2150498
6420334
6420358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6R,12aS)-1,4-diketo-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic-ac 4-[(6R,12aS)-1,4-diketo-2-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)	2.64	8.87	-12.62	1	7	0	83	403.438	3	↓ MOL2 SDF SMILES Flexibase

2094138

Analogs

2150495
2150498
6420334
6420358

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6S,12aS)-1,4-diketo-2-methyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carbolin-6-yl]benzoic-ac 4-[(6S,12aS)-1,4-diketo-2-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)	2.64	8.8	-13.76	1	7	0	83	403.438	3	↓ MOL2 SDF SMILES Flexibase

2094321

Analogs

2149498
2149501
16031241
16031243
16031318

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aR)-2-butyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1, (6R,12aR)-2-butyl-6-(3,4,5-trime…

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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)	3.54	-0.37	-14.07	1	8	0	84	477.561	7	↓ MOL2 SDF SMILES Flexibase

2094322

Analogs

16031241
16031243
16031318
16031320

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aR)-2-butyl-6-(3,4,5-trimethoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1, (6S,12aR)-2-butyl-6-(3,4,5-trime…

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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)	3.54	9.9	-13.29	1	8	0	84	477.561	7	↓ MOL2 SDF SMILES Flexibase

2094511

Analogs

6310440
6310444
15955219
15955220

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-isoamyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qui (6R,12aS)-2-isoamyl-6-(4-methoxy…

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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)	4.18	11.05	-11.51	1	6	0	66	431.536	5	↓ MOL2 SDF SMILES Flexibase

2094512

Analogs

15955219
15955220

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-isoamyl-6-(4-methoxyphenyl)-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-qui (6S,12aS)-2-isoamyl-6-(4-methoxy…

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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)	4.18	-0.83	-10.54	1	6	0	65	431.536	5	↓ MOL2 SDF SMILES Flexibase

2094514

Analogs

5879605
5879606

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-2-(3-methoxypropyl)-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-q (6S,12aS)-2-(3-methoxypropyl)-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)	4.24	10.95	-10.65	1	6	0	66	445.563	6	↓ MOL2 SDF SMILES Flexibase

2094516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-2-(3-methoxypropyl)-6-p-cumenyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-q (6R,12aS)-2-(3-methoxypropyl)-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)	4.24	-0.33	-11.92	1	6	0	65	445.563	6	↓ MOL2 SDF SMILES Flexibase

2094637

Analogs

6310967
6310970
15953905

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,12aS)-6-p-cumenyl-2-propyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6R,12aS)-6-p-cumenyl-2-propyl-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)	4.86	0.35	-10.14	1	5	0	56	415.537	4	↓ MOL2 SDF SMILES Flexibase

2094639

Analogs

6310967
6310970
15953905

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,12aS)-6-p-cumenyl-2-propyl-6,7,12,12a-tetrahydro-3H-pyrazino[1,2-b]$b-carboline-1,4-quinone (6S,12aS)-6-p-cumenyl-2-propyl-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)	4.86	-0.46	-8.8	1	5	0	56	415.537	4	↓ MOL2 SDF SMILES Flexibase

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