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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

66425051

Analogs

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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)	3.44	7.71	-6.49	0	3	0	40	291.464	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	10.24	-43.49	1	3	1	41	292.472	6	↓ MOL2 SDF SMILES Flexibase

69744907

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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)	1.92	5.68	-17.04	1	4	0	59	342.53	7	↓ MOL2 SDF SMILES Flexibase

69777343

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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)	1.68	4.93	-17.22	1	4	0	59	328.503	7	↓ MOL2 SDF SMILES Flexibase

40445659

Analogs

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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)	2.85	6.88	-6.15	0	2	0	30	223.341	2	↓ MOL2 SDF SMILES Flexibase

41192623

Analogs

41192626
41192629
41192631
71126653
71126655

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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)	3.87	7.51	-31.52	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.98	-2.85	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41192626

Analogs

41192629
41192631
71126653
71126655
71126657

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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)	3.87	7.82	-28.2	2	2	0	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.23	-3.03	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41192629

Analogs

41192631
71126653
71126655
71126657
41192623

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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)	3.87	7.84	-28.12	2	2	0	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	7.84	-2.87	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41192631

Analogs

71126653
71126655
71126657
41192623
41192626

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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)	3.87	7.46	-31.58	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.36	-3.51	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41192736

Analogs

41192815
41192936
54557556
41188845
41188904

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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	7.75	-35.19	2	2	1	29	267.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	6.92	-2.89	1	2	0	25	266.454	6	↓ MOL2 SDF SMILES Flexibase

41192815

Analogs

41192936
54557556
41192736
41061357
41061290

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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)	4.31	8.75	-36.33	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	7.56	-1.73	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41192936

Analogs

54557556
41192736
41192815
41061357
41061290

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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)	3.67	8.02	-36.66	2	2	1	29	253.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.84	-2.32	1	2	0	25	252.427	5	↓ MOL2 SDF SMILES Flexibase

41193050

Analogs

41193053
41193056
41193058
41193094
41193097

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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)	4.78	8.08	-28.92	2	2	0	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	7.37	-2.65	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41193053

Analogs

41193056
41193058
41193094
41193097
41193099

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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)	4.78	8.46	-28.41	2	2	0	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.47	-2.22	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41193056

Analogs

41193058
41193094
41193097
41193099
41193102

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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)	4.78	8.43	-28.42	2	2	0	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.51	-1.91	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41193058

Analogs

41193094
41193097
41193099
41193102
41193050

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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)	4.78	8.11	-29.28	2	2	0	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	8.75	-2.66	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41193094

Analogs

41193097
41193099
41193102
41193050
41193053

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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)	4.96	7.71	-31.13	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase

41193097

Analogs

41193099
41193102
41193050
41193053
41193056

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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)	4.96	7.79	-31.26	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase

41193099

Analogs

41193102
41193050
41193053
41193056
41193058

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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)	4.96	8.73	-28.72	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase

41193102

Analogs

41193050
41193053
41193056
41193058
41193094

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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)	4.96	8.81	-35.66	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase

41193191

Analogs

41193194
41193197
41193200
41193618
41193621

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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)	4.09	8.08	-27.75	2	2	1	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.23	-2.11	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41193194

Analogs

41193197
41193200
41193618
41193621
41193624

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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)	4.09	9.13	-23.56	2	2	0	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.08	-2.24	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41193197

Analogs

41193200
41193618
41193621
41193624
41193627

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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)	4.09	9.2	-23.27	2	2	0	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.96	-2.11	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41193200

Analogs

41193618
41193621
41193624
41193627
71126661

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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)	4.09	8.04	-28.07	2	2	1	29	281.489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	7.77	-2.27	1	2	0	25	280.481	4	↓ MOL2 SDF SMILES Flexibase

41193503

Analogs

41193675
54557553
54557557
41189383
41189690

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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)	3.89	8.2	-31.04	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.32	-2.59	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41193600

Analogs

41193603
41193606
41193609
71163014
71163015

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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)	3.67	7.48	-28.95	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.61	-2.67	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193603

Analogs

41193606
41193609
71163014
71163015
71163016

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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)	3.67	6.86	-30.27	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	5.65	-4.71	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193606

Analogs

41193609
71163014
71163015
71163016
41193266

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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)	3.67	6.86	-30.25	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.02	-2.88	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193609

Analogs

71163014
71163015
71163016
41193266
41193269

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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)	3.67	7.58	-29.39	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.59	-3.9	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193618

Analogs

41193621
41193624
41193627
71126661
41193194

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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)	3.44	8.12	-23.61	2	2	0	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.86	-2.27	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193621

Analogs

41193624
41193627
71126661
41193194
41193197

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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)	3.44	7.72	-30.4	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.48	-3.57	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193624

Analogs

41193627
41193194
41193197
41193200
41193618

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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)	3.44	7.76	-30.1	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.91	-2.54	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193627

Analogs

71126661
41193194
41193197
41193200
41193618

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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)	3.44	8.05	-23.88	2	2	0	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.99	-2.46	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193675

Analogs

54557553
54557557
41189383
41189690
41193503

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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)	3.20	7.78	-30.29	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.9	-2.63	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41193750

Analogs

41194003
41194102
41061121

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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	7.28	-33.7	2	2	1	29	253.435	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.54	-3.76	1	2	0	25	252.427	4	↓ MOL2 SDF SMILES Flexibase

41194003

Analogs

41194102
54557554
41189917
41190089
41190247

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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)	4.11	9.33	-36.22	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.15	-2.87	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41194057

Analogs

41194059
41194061
41194063
71163018
71163019

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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)	3.89	7.86	-32.96	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.08	-3.78	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194059

Analogs

41194061
41194063
71163018
71163019
71163020

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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)	3.89	8.02	-33.43	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.24	-3.13	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194061

Analogs

41194063
71163018
71163019
71163020
41193795

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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)	3.89	7.9	-33.61	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	7.17	-3.13	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194063

Analogs

71163018
71163019
71163020
41193795
41193798

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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)	3.89	7.87	-32.98	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	6.92	-4.59	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194067

Analogs

41194069
41194071
41194073
71126669
71126670

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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)	3.66	8.12	-31.25	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	8.09	-3.65	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194069

Analogs

41194071
41194073
71126669
71126670
71126672

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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)	3.66	7.89	-34.04	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.15	-3.65	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194071

Analogs

41194073
71126669
71126670
71126672
71126674

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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)	3.66	7.9	-33.98	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.14	-3.65	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194073

Analogs

71126669
71126670
71126672
71126674
41194067

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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)	3.66	8.1	-31.4	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.48	-3.74	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194102

Analogs

54557554
41189917
41190089
41190247
41193750

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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	7.68	-34.4	2	2	1	29	267.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.92	-3.5	1	2	0	25	266.454	4	↓ MOL2 SDF SMILES Flexibase

41194155

Analogs

41194518
41190634

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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)	4.22	8.64	-29.45	2	2	1	29	267.462	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.79	-2.93	1	2	0	25	266.454	5	↓ MOL2 SDF SMILES Flexibase

41194452

Analogs

41194455
41194458
41194462

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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)	4.47	8.95	-28.54	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	8.08	-2.93	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41194455

Analogs

41194458
41194462
68632637
71163022
71163023

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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)	4.47	8.33	-29.78	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.12	-5.13	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41194458

Analogs

41194462
68632637
71163022
71163023
71163024

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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)	4.47	8.33	-29.9	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.49	-3.18	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41194462

Analogs

68632637
71163022
71163023
71163024
71163025

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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)	4.47	9.06	-28.9	2	2	1	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	8.07	-4.28	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

41194470

Analogs

41194473
41194476
41194479
71126675
71126678

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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	9.59	-21.65	2	2	0	29	281.489	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	9.33	-2.48	1	2	0	25	280.481	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 202094
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 = 202094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=202094&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": "202094"        

    });
</script>

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