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ZINC Item

Suppliers, Protomers, & Similar Substances

20120850

Analogs

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Popular Name: ethyl 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)	2.80	11.43	-40.06	2	9	1	107	481.602	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.59	-17.46	1	9	0	106	480.594	11	↓ MOL2 SDF SMILES Flexibase

20120852

Analogs

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Popular Name: ethyl 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)	2.80	11.22	-37.72	2	9	1	107	481.602	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.42	-14	1	9	0	106	480.594	11	↓ MOL2 SDF SMILES Flexibase

20120854

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(2-thienylmethyl)amino]methyl]-6-ethoxy-1H- 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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)	4.23	10.1	-46.59	2	8	1	90	495.673	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.11	-17.8	1	8	0	89	494.665	11	↓ MOL2 SDF SMILES Flexibase

20120856

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(2-thienylmethyl)amino]methyl]-6-ethoxy-1H- 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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)	4.23	11.09	-36.8	2	8	1	90	495.673	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.34	-16.21	1	8	0	89	494.665	11	↓ MOL2 SDF SMILES Flexibase

1373600

Analogs

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Popular Name: 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-6,7-dimethoxy-carbostyril 3-[[(1-tert-butyltetrazol-5-yl)m…

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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)	1.88	6.97	-14.22	1	9	0	98	468.583	9	↓ MOL2 SDF SMILES Flexibase

1373616

Analogs

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Popular Name: 3-[[(1-tert-amyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-6,7-dimethoxy-carbostyril 3-[[(1-tert-amyltetrazol-5-yl)me…

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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)	2.38	7.45	-14.04	1	9	0	98	482.61	10	↓ MOL2 SDF SMILES Flexibase

1374018

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-ethyl-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	4.71	9.85	-11.32	1	7	0	80	478.666	10	↓ MOL2 SDF SMILES Flexibase

1374019

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-ethyl-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	4.71	10.55	-14.95	1	7	0	80	478.666	10	↓ MOL2 SDF SMILES Flexibase

1374131

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7-methyl-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	4.25	9.18	-11.08	1	7	0	80	464.639	9	↓ MOL2 SDF SMILES Flexibase

1374132

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7-methyl-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	4.25	9.64	-16.1	1	7	0	80	464.639	9	↓ MOL2 SDF SMILES Flexibase

1374239

Analogs

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Popular Name: 2-[5-[(1S)-1-[(2-keto-7-methyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acetic-a 2-[5-[(1S)-1-[(2-keto-7-methyl-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)	2.80	9.41	-14	1	9	0	106	480.594	11	↓ MOL2 SDF SMILES Flexibase

1374240

Analogs

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Popular Name: 2-[5-[(1R)-1-[(2-keto-7-methyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acetic-a 2-[5-[(1R)-1-[(2-keto-7-methyl-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)	2.80	9.43	-21.61	1	9	0	106	480.594	11	↓ MOL2 SDF SMILES Flexibase

1374366

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1S)-1-(1-tert-butyltetrazo…

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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)	3.35	7.68	-18.11	1	8	0	89	466.611	9	↓ MOL2 SDF SMILES Flexibase

1374367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1R)-1-(1-tert-butyltetrazo…

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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)	3.35	7.76	-16.35	1	8	0	89	466.611	9	↓ MOL2 SDF SMILES Flexibase

1374394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	3.86	8.17	-18.09	1	8	0	89	480.638	10	↓ MOL2 SDF SMILES Flexibase

1374395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6-methoxy-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	3.86	8.26	-16.22	1	8	0	89	480.638	10	↓ MOL2 SDF SMILES Flexibase

1374641

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7-methoxy-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	3.86	7.83	-11.93	1	8	0	89	480.638	10	↓ MOL2 SDF SMILES Flexibase

1374642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7-methoxy-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	3.86	8.29	-17.49	1	8	0	89	480.638	10	↓ MOL2 SDF SMILES Flexibase

1375017

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-tert-butyltetrazo…

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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)	4.12	9.59	-17.93	1	7	0	80	464.639	8	↓ MOL2 SDF SMILES Flexibase

1375018

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-tert-butyltetrazo…

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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)	4.12	8.15	-17.64	1	7	0	80	464.639	8	↓ MOL2 SDF SMILES Flexibase

1375045

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	4.62	9.71	-11.01	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375046

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-6,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	4.62	10.18	-15.95	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375107

Analogs

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Popular Name: 2-[5-[(1S)-1-[(2-keto-6,7-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1S)-1-[(2-keto-6,7-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)	3.18	9.95	-13.89	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

1375108

Analogs

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Popular Name: 2-[5-[(1R)-1-[(2-keto-6,7-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1R)-1-[(2-keto-6,7-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)	3.18	9.96	-21.34	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

1375217

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-tert-butyltetrazo…

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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)	4.43	9.59	-18.06	1	7	0	80	464.639	8	↓ MOL2 SDF SMILES Flexibase

1375218

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-tert-butyltetrazo…

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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)	4.43	8.17	-17.32	1	7	0	80	464.639	8	↓ MOL2 SDF SMILES Flexibase

1375238

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	4.93	9.73	-11.06	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375239

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5,7-dimethyl-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	4.93	10.18	-15.83	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375321

Analogs

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Popular Name: 2-[5-[(1S)-1-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1S)-1-[(2-keto-5,7-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)	3.48	9.95	-13.86	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

1375322

Analogs

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Popular Name: 2-[5-[(1R)-1-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1R)-1-[(2-keto-5,7-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)	3.48	9.96	-21.32	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

1375420

Analogs

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Popular Name: 3-[[[(1S)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7,8-dimethyl-carbostyril 3-[[[(1S)-1-(1-tert-amyltetrazol…

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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)	4.62	9.83	-11.16	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375421

Analogs

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Popular Name: 3-[[[(1R)-1-(1-tert-amyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-7,8-dimethyl-carbostyril 3-[[[(1R)-1-(1-tert-amyltetrazol…

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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)	4.62	10.3	-16.23	1	7	0	80	478.666	9	↓ MOL2 SDF SMILES Flexibase

1375466

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Popular Name: 2-[5-[(1S)-1-[(2-keto-7,8-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1S)-1-[(2-keto-7,8-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)	3.18	10.07	-13.91	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

1375467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1R)-1-[(2-keto-7,8-dimethyl-1H-quinolin-3-yl)methyl-(2-thenyl)amino]propyl]tetrazol-1-yl]acet 2-[5-[(1R)-1-[(2-keto-7,8-dimeth…

Find On: PubMed — Wikipedia — Google

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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)	3.18	10.07	-21.64	1	9	0	106	494.621	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23350
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 23350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23350&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "23350"        

    });
</script>

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