ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

6728006

Analogs

684651

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[methylsulfanyl-(5-methyl-2-thienyl)-BLAHyl]butan-1-one 1-[methylsulfanyl-(5-methyl-2-th…

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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	-1.78	-13.76	0	6	0	68	412.54	4	↓ MOL2 SDF SMILES Flexibase

6728008

Analogs

684651

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[methylsulfanyl-(5-methyl-2-thienyl)-BLAHyl]butan-1-one 1-[methylsulfanyl-(5-methyl-2-th…

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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	-1.78	-13.76	0	6	0	68	412.54	4	↓ MOL2 SDF SMILES Flexibase

21534804

Analogs

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Popular Name: 1-[(6S)-3-butylsulfanyl-10-ethyl-6-(2-furyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanon 1-[(6S)-3-butylsulfanyl-10-ethyl…

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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)	4.90	8.93	-13.13	0	7	0	81	424.526	6	↓ MOL2 SDF SMILES Flexibase

21534807

Analogs

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Popular Name: 1-[(6R)-3-butylsulfanyl-10-ethyl-6-(2-furyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanon 1-[(6R)-3-butylsulfanyl-10-ethyl…

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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)	4.90	8.93	-13.21	0	7	0	81	424.526	6	↓ MOL2 SDF SMILES Flexibase

59513613

Analogs

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Popular Name: 2-[2-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-met 2-[2-[(6S)-10-bromo-3-propylsulf…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	7.73	-53.69	1	9	-1	119	532.396	8	↓ MOL2 SDF SMILES Flexibase

59513614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(6R)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-met 2-[2-[(6R)-10-bromo-3-propylsulf…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	8.08	-54.06	1	9	-1	119	532.396	8	↓ MOL2 SDF SMILES Flexibase

59513901

Analogs

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Popular Name: [4-[(6S)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-chloro-2-methox [4-[(6S)-7-acetyl-3-butylsulfany…

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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)	4.50	10.57	-17.05	0	9	0	104	529.018	8	↓ MOL2 SDF SMILES Flexibase

59513904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-chloro-2-methox [4-[(6R)-7-acetyl-3-butylsulfany…

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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)	4.50	10.57	-18.69	0	9	0	104	529.018	8	↓ MOL2 SDF SMILES Flexibase

1132167

Analogs

684684

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(ethylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7 1-[(6S)-6-(6-chloro-1,3-benzodio…

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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)	4.91	8.32	-12.43	0	8	0	87	484.965	5	↓ MOL2 SDF SMILES Flexibase

1132168

Analogs

684684

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(ethylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7 1-[(6R)-6-(6-chloro-1,3-benzodio…

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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)	4.91	8.33	-12.46	0	8	0	87	484.965	5	↓ MOL2 SDF SMILES Flexibase

2079827

Analogs

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Popular Name: (6R)-3-(butylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6R)-3-(butylthio)-6-[(E)-1-meth…

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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)	6.45	-3.32	-8.08	1	5	0	59	404.539	6	↓ MOL2 SDF SMILES Flexibase

2079829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-3-(butylthio)-6-[(E)-1-methyl-2-phenyl-vinyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6S)-3-(butylthio)-6-[(E)-1-meth…

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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)	6.45	-3.39	-8.59	1	5	0	59	404.539	6	↓ MOL2 SDF SMILES Flexibase

2081390

Analogs

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Popular Name: 6-{2-[(3-bromobenzyl)oxy]phenyl}-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-[(3-bromobenzyl)oxy]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)	6.47	-4.47	-10.01	2	1	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2081391

Analogs

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Popular Name: 6-{2-[(3-bromobenzyl)oxy]phenyl}-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-[(3-bromobenzyl)oxy]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)	6.47	-4.46	-10.65	2	1	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2081443

Analogs

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Popular Name: 3-(ethylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(ethylsulfanyl)-6-(3-phenoxyph…

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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)	5.81	-2.92	-12.33	1	1	0	69	428.517	6	↓ MOL2 SDF SMILES Flexibase

2081444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylsulfanyl)-6-(3-phenoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(ethylsulfanyl)-6-(3-phenoxyph…

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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)	5.81	-3.02	-8.95	1	1	0	69	428.517	6	↓ MOL2 SDF SMILES Flexibase

2082666

Analogs

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Popular Name: (6S)-6-(4-chlorophenyl)-2-(propylthio)-6,7-dihydro-[1,2,4]triazino[6,5-d][3,1]benzoxazepine (6S)-6-(4-chlorophenyl)-2-(propy…

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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)	5.26	-3.75	-7.98	1	5	0	59	384.892	4	↓ MOL2 SDF SMILES Flexibase

2082667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(4-chlorophenyl)-2-(propylthio)-6,7-dihydro-[1,2,4]triazino[6,5-d][3,1]benzoxazepine (6R)-6-(4-chlorophenyl)-2-(propy…

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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)	5.26	-3.78	-7.97	1	5	0	59	384.892	4	↓ MOL2 SDF SMILES Flexibase

2083674

Analogs

5792581

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-3-(butylthio)-6-(4-ethylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(butylthio)-6-(4-ethylphe…

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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)	6.06	-2.9	-7.9	1	5	0	59	392.528	6	↓ MOL2 SDF SMILES Flexibase

2083675

Analogs

5792581

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-3-(butylthio)-6-(4-ethylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(butylthio)-6-(4-ethylphe…

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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)	6.06	9.12	-7.92	1	5	0	60	392.528	6	↓ MOL2 SDF SMILES Flexibase

2083688

Analogs

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Popular Name: 6-(4-chlorophenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-chlorophenyl)-3-(pentylsulf…

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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	-3.38	-7.77	1	5	0	59	412.946	6	↓ MOL2 SDF SMILES Flexibase

2083689

Analogs

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Popular Name: 6-(4-chlorophenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(4-chlorophenyl)-3-(pentylsulf…

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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	-3.37	-7.74	1	5	0	59	412.946	6	↓ MOL2 SDF SMILES Flexibase

2083705

Analogs

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Popular Name: 4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dipropylaniline 4-[3-(pentylsulfanyl)-6,7-dihydr…

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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)	7.51	12.25	-8.01	1	6	0	63	477.678	11	↓ MOL2 SDF SMILES Flexibase

2083706

Analogs

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Popular Name: 4-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dipropylaniline 4-[3-(pentylsulfanyl)-6,7-dihydr…

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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)	7.51	12.25	-8.06	1	6	0	63	477.678	11	↓ MOL2 SDF SMILES Flexibase

2083712

Analogs

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Popular Name: 4-bromo-3-[(6R)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol 4-bromo-3-[(6R)-3-(butylthio)-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)	5.40	-6.48	-9.12	2	6	0	80	459.369	5	↓ MOL2 SDF SMILES Flexibase

2083713

Analogs

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Popular Name: 4-bromo-3-[(6S)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol 4-bromo-3-[(6S)-3-(butylthio)-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)	5.40	-6.48	-9.12	2	6	0	80	459.369	5	↓ MOL2 SDF SMILES Flexibase

2083728

Analogs

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Popular Name: (6R)-6-(4-benzoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6R)-6-(4-benzoxy-3-methoxy-phen…

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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)	5.83	10.06	-12.7	1	7	0	78	486.597	8	↓ MOL2 SDF SMILES Flexibase

2083729

Analogs

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Popular Name: (6S)-6-(4-benzoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazep (6S)-6-(4-benzoxy-3-methoxy-phen…

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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)	5.83	10.04	-12.75	1	7	0	78	486.597	8	↓ MOL2 SDF SMILES Flexibase

2083743

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-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)	6.39	-2.87	-12.55	1	7	0	78	500.624	9	↓ MOL2 SDF SMILES Flexibase

2083744

Analogs

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Popular Name: 6-[4-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[4-(benzyloxy)-3-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)	6.39	-2.84	-12.6	1	7	0	78	500.624	9	↓ MOL2 SDF SMILES Flexibase

2083746

Analogs

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Popular Name: (6R)-6-(4-ethoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepi (6R)-6-(4-ethoxy-3-methoxy-pheny…

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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)	4.61	-3.1	-11.6	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083747

Analogs

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Popular Name: (6S)-6-(4-ethoxy-3-methoxy-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepi (6S)-6-(4-ethoxy-3-methoxy-pheny…

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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)	4.61	6.99	-11.57	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083759

Analogs

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Popular Name: 3-(pentylsulfanyl)-6-(2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(pentylsulfanyl)-6-(2-thienyl)…

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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)	5.55	-4.4	-8.02	1	5	0	59	384.53	6	↓ MOL2 SDF SMILES Flexibase

2083760

Analogs

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Popular Name: 3-(pentylsulfanyl)-6-(2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(pentylsulfanyl)-6-(2-thienyl)…

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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)	5.55	-4.4	-8.01	1	5	0	59	384.53	6	↓ MOL2 SDF SMILES Flexibase

2083776

Analogs

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Popular Name: 3-(butylsulfanyl)-6-(2-ethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(butylsulfanyl)-6-(2-ethoxyphe…

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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)	5.53	-3.65	-8.35	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2083777

Analogs

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Popular Name: 3-(butylsulfanyl)-6-(2-ethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(butylsulfanyl)-6-(2-ethoxyphe…

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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)	5.53	-3.65	-8.42	1	6	0	69	408.527	7	↓ MOL2 SDF SMILES Flexibase

2083828

Analogs

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Popular Name: 6-(2-ethoxy-1-naphthyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-ethoxy-1-naphthyl)-3-(penty…

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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)	7.20	-2.89	-10.17	1	6	0	69	472.614	8	↓ MOL2 SDF SMILES Flexibase

2083829

Analogs

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Popular Name: 6-(2-ethoxy-1-naphthyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-ethoxy-1-naphthyl)-3-(penty…

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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)	7.20	-2.89	-10.17	1	6	0	69	472.614	8	↓ MOL2 SDF SMILES Flexibase

2083831

Analogs

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Popular Name: 4-bromo-2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether 4-bromo-2-[3-(pentylsulfanyl)-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)	6.45	-4.29	-8.57	1	6	0	69	487.423	7	↓ MOL2 SDF SMILES Flexibase

2083832

Analogs

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Popular Name: 4-bromo-2-[3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl methyl ether 4-bromo-2-[3-(pentylsulfanyl)-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)	6.45	-4.3	-8.57	1	6	0	69	487.423	7	↓ MOL2 SDF SMILES Flexibase

2083864

Analogs

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Popular Name: (6R)-6-(4-methoxy-3-nitro-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6R)-6-(4-methoxy-3-nitro-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)	4.53	-2.48	-18.88	1	9	0	114	425.47	6	↓ MOL2 SDF SMILES Flexibase

2083865

Analogs

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Popular Name: (6S)-6-(4-methoxy-3-nitro-phenyl)-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin (6S)-6-(4-methoxy-3-nitro-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)	4.53	7.61	-18.84	1	9	0	115	425.47	6	↓ MOL2 SDF SMILES Flexibase

2083880

Analogs

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Popular Name: 6-{3-nitrophenyl}-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{3-nitrophenyl}-3-(pentylsulfa…

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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)	5.59	-2.71	-15.73	1	8	0	105	423.498	7	↓ MOL2 SDF SMILES Flexibase

2083881

Analogs

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Popular Name: 6-{3-nitrophenyl}-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{3-nitrophenyl}-3-(pentylsulfa…

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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)	5.59	-2.71	-15.69	1	8	0	105	423.498	7	↓ MOL2 SDF SMILES Flexibase

2083914

Analogs

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Popular Name: 6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-dimethoxyphenyl)-3-(penty…

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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)	5.30	-2.87	-11.63	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

2083915

Analogs

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Popular Name: 6-(3,4-dimethoxyphenyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(3,4-dimethoxyphenyl)-3-(penty…

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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)	5.30	-2.88	-11.66	1	7	0	78	438.553	8	↓ MOL2 SDF SMILES Flexibase

2083934

Analogs

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Popular Name: (6R)-3-(butylthio)-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6R)-3-(butylthio)-6-(2,3-dimeth…

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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)	4.97	-2.79	-10.01	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083935

Analogs

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Popular Name: (6S)-3-(butylthio)-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (6S)-3-(butylthio)-6-(2,3-dimeth…

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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)	4.97	-3.25	-9.29	1	7	0	78	424.526	7	↓ MOL2 SDF SMILES Flexibase

2083962

Analogs

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Popular Name: 4-{2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]vinyl}phenyl methyl ether 4-{2-[3-(butylsulfanyl)-6,7-dihy…

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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)	5.96	-3.42	-9.97	1	6	0	69	420.538	7	↓ MOL2 SDF SMILES Flexibase

2083964

Analogs

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Popular Name: 4-{2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]vinyl}phenyl methyl ether 4-{2-[3-(butylsulfanyl)-6,7-dihy…

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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)	5.96	-3.42	-9.94	1	6	0	69	420.538	7	↓ MOL2 SDF SMILES Flexibase

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