ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41200891

Analogs

41200894
41201063
41201191
41201211
69382637

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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)	5.08	10.19	-32.35	2	2	1	29	293.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	8.57	-5.36	1	2	0	25	292.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	9.97	-92.26	3	2	2	31	294.508	8	↓ MOL2 SDF SMILES Flexibase

41200894

Analogs

41201063
41201191
41201211
69382637
69382642

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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)	5.08	9.69	-31.51	2	2	1	29	293.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	8.72	-4.45	1	2	0	25	292.492	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	9.94	-91	3	2	2	31	294.508	8	↓ MOL2 SDF SMILES Flexibase

41200897

Analogs

41200900
41200909
41200912
41201342
41201345

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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	8.6	-33.37	2	2	1	29	265.446	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.76	-4.88	1	2	0	25	264.438	7	↓ MOL2 SDF SMILES Flexibase

41200900

Analogs

41200909
41200912
41201342
41201345
41200897

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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	8.82	-32.81	2	2	1	29	265.446	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.89	-3.51	1	2	0	25	264.438	7	↓ MOL2 SDF SMILES Flexibase

41200903

Analogs

41200906
41197738
41197740

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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)	3.19	7.3	-31.39	2	3	1	39	295.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.82	-3.84	1	3	0	34	294.464	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	7.51	-85.24	3	3	2	40	296.48	6	↓ MOL2 SDF SMILES Flexibase

41200906

Analogs

41197738
41197740
41200903

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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)	3.19	7.14	-29	2	3	1	39	295.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.83	-5.56	1	3	0	34	294.464	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	7.48	-86.27	3	3	2	40	296.48	6	↓ MOL2 SDF SMILES Flexibase

41200909

Analogs

41200912
41201342
41201345
41200897
41200900

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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)	4.63	9.38	-33.45	2	2	1	29	279.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	8.54	-4.77	1	2	0	25	278.465	8	↓ MOL2 SDF SMILES Flexibase

41200912

Analogs

41201342
41201345
41200897
41200900
41200909

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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)	4.63	9.6	-32.94	2	2	1	29	279.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	8.67	-3.54	1	2	0	25	278.465	8	↓ MOL2 SDF SMILES Flexibase

41200915

Analogs

41200918
69382637
69382642

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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)	4.05	9.14	-32.22	2	2	1	29	279.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	7.53	-5.35	1	2	0	25	278.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	8.92	-92.36	3	2	2	31	280.481	6	↓ MOL2 SDF SMILES Flexibase

41200918

Analogs

41200915

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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)	4.05	8.64	-31.3	2	2	1	29	279.473	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	7.68	-4.46	1	2	0	25	278.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	8.9	-90.94	3	2	2	31	280.481	6	↓ MOL2 SDF SMILES Flexibase

41200927

Analogs

41200930
41201214
41061957

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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)	3.56	7.81	-30.64	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.68	-4.85	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	7.95	-88.62	3	2	2	31	252.427	5	↓ MOL2 SDF SMILES Flexibase

41200930

Analogs

41201214
41200927
41061957

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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)	3.56	7.32	-29.99	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	6.56	-4.94	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.04	-88.55	3	2	2	31	252.427	5	↓ MOL2 SDF SMILES Flexibase

41200963

Analogs

41200966
41201295
41201298

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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)	3.25	7.36	-30.62	2	2	1	29	251.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.32	-4.48	1	2	0	25	250.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.74	-86.76	3	2	2	31	252.427	4	↓ MOL2 SDF SMILES Flexibase

41200966

Analogs

41201295
41201298
41200963

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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)	3.25	6.46	-30.25	2	2	1	29	251.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.48	-4.36	1	2	0	25	250.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	7.44	-86.56	3	2	2	31	252.427	4	↓ MOL2 SDF SMILES Flexibase

41201066

Analogs

41201070

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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)	3.78	7.85	-33.67	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.35	-4.58	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	8.02	-90.2	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201070

Analogs

41201066

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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)	3.78	7.41	-32.24	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	7.47	-4.49	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	7.69	-89.37	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201164

Analogs

41201167
61840580
61840581

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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)	3.33	7.2	-31.3	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.69	-4.72	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201167

Analogs

61840580
61840581
41201164

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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)	3.33	7.78	-31.45	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.89	-3.51	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201196

Analogs

41061954
41061955

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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)	3.50	7.63	-29.5	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.76	-5.09	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	7.92	-85.71	3	2	2	31	252.427	5	↓ MOL2 SDF SMILES Flexibase

41201214

Analogs

41200927
41200930

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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	9.25	-30.65	2	2	1	29	279.473	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.62	7.96	-4.67	1	2	0	25	278.465	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	9.25	-88.85	3	2	2	31	280.481	7	↓ MOL2 SDF SMILES Flexibase

41201217

Analogs

41201220
41201223
41201226

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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)	4.52	9.16	-31.77	2	2	1	29	293.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.59	-4.26	1	2	0	25	292.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	9.38	-89.55	3	2	2	31	294.508	7	↓ MOL2 SDF SMILES Flexibase

41201220

Analogs

41201223
41201226
41201217

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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)	4.52	9.49	-29.37	2	2	1	29	293.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.77	-4.13	1	2	0	25	292.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	9.47	-87.86	3	2	2	31	294.508	7	↓ MOL2 SDF SMILES Flexibase

41201223

Analogs

41201226
41201217
41201220

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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)	4.52	8.48	-32.9	2	2	1	29	293.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.12	-3.8	1	2	0	25	292.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	9.17	-88.11	3	2	2	31	294.508	7	↓ MOL2 SDF SMILES Flexibase

41201226

Analogs

41201217
41201220
41201223

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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)	4.52	8.4	-32.66	2	2	1	29	293.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	8.98	-3.84	1	2	0	25	292.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.52	9.1	-88.3	3	2	2	31	294.508	7	↓ MOL2 SDF SMILES Flexibase

41201277

Analogs

41201280

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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)	2.47	7.5	-34.83	2	2	1	29	269.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.66	-6.47	1	2	0	25	268.451	6	↓ MOL2 SDF SMILES Flexibase

41201280

Analogs

41201277

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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)	2.47	7.71	-35.51	2	2	1	29	269.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	6.78	-5.01	1	2	0	25	268.451	6	↓ MOL2 SDF SMILES Flexibase

41201283

Analogs

41201286
41201289
41201292
41197884
41197886

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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	8.23	-33.45	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.27	-4.18	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.15	-89.43	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201286

Analogs

41201289
41201292
41197884
41197886
41201108

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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	8.18	-33.43	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.89	-4.45	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	7.96	-89.07	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201289

Analogs

41201292
41197884
41197886
41201108
41201111

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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	8.25	-33.25	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.86	-5.55	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.09	-88.03	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201292

Analogs

41197884
41197886
41201108
41201111

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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	8.21	-33.44	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.1	-4.18	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.16	-89.28	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201295

Analogs

41201298
41200963
41200966

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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	7.96	-29.66	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.34	-4.2	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.47	-85.03	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201298

Analogs

41200963
41200966
41201295

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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	7.48	-29.88	2	2	1	29	265.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.36	-4.15	1	2	0	25	264.438	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	8.39	-85.29	3	2	2	31	266.454	5	↓ MOL2 SDF SMILES Flexibase

41201316

Analogs

41201319
41201322
41201326
41201331
41201333

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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)	3.80	8.27	-31.86	2	2	1	29	265.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	6.85	-5.12	1	2	0	25	264.438	6	↓ MOL2 SDF SMILES Flexibase

41201319

Analogs

41201322
41201326
41201331
41201333
41201316

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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)	3.80	8.05	-31.54	2	2	1	29	265.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.29	-3.53	1	2	0	25	264.438	6	↓ MOL2 SDF SMILES Flexibase

41201322

Analogs

41201326
41201331
41201333
41201316
41201319

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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)	3.30	7.63	-32.12	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.87	-3.92	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201326

Analogs

41201331
41201333
41201316
41201319
41201322

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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)	3.30	7.81	-32.43	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.56	-4.92	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201331

Analogs

41201333
41201316
41201319
41201322
41201326

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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)	3.30	7.63	-31.72	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.75	-3.57	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201333

Analogs

41201316
41201319
41201322
41201326
41201331

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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)	3.30	8.08	-32.06	2	2	1	29	251.419	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.13	-5.41	1	2	0	25	250.411	5	↓ MOL2 SDF SMILES Flexibase

41201336

Analogs

41201339
41061966
41061967

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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)	3.38	7.19	-31.06	2	2	1	29	251.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.42	-4.38	1	2	0	25	250.411	4	↓ MOL2 SDF SMILES Flexibase

41201339

Analogs

41201336
41061966
41061967

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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)	3.38	7.22	-30.99	2	2	1	29	251.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	6.27	-4.91	1	2	0	25	250.411	4	↓ MOL2 SDF SMILES Flexibase

41201342

Analogs

41201345
41200897
41200900
41200909
41200912

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.82	-33.13	2	2	1	29	251.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	6.98	-4.83	1	2	0	25	250.411	6	↓ MOL2 SDF SMILES Flexibase

41201345

Analogs

41200897
41200900
41200909
41200912
41201342

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	8.03	-32.31	2	2	1	29	251.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.11	-3.56	1	2	0	25	250.411	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521755
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 = 521755 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521755&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": "521755"        

    });
</script>

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