ZINC 12

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ZINC Item

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62977261

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10.1	-51.97	1	6	56	449.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	10.05	-11.22	0	6	55	448.563	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	13.03	-108.71	2	6	58	450.579	6	↓ MOL2 SDF SMILES Flexibase

62977262

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10.06	-51.63	1	6	56	449.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	9.96	-11.22	0	6	55	448.563	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	13.02	-106.95	2	6	58	450.579	6	↓ MOL2 SDF SMILES Flexibase

41586741

Analogs

41586742
41587383
41587384
41587498
41587499

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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	8.43	-10.35	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	11.3	-46.2	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41586742

Analogs

41587383
41587384
41587498
41587499
41587562

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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	8.34	-10.27	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	11.28	-46.33	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41586779

Analogs

41586780

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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)	3.76	7.84	-10.23	0	5	0	52	395.43	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.68	-46.66	1	5	1	53	396.438	3	↓ MOL2 SDF SMILES Flexibase

41586780

Analogs

41586779

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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)	3.76	7.74	-10.27	0	5	0	52	395.43	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.68	-46.89	1	5	1	53	396.438	3	↓ MOL2 SDF SMILES Flexibase

41586814

Analogs

41586815

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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)	4.28	8.29	-9.74	0	5	0	52	411.885	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	11.13	-46.22	1	5	1	53	412.893	3	↓ MOL2 SDF SMILES Flexibase

41586815

Analogs

41586814

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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)	4.28	8.19	-9.75	0	5	0	52	411.885	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	11.13	-46.42	1	5	1	53	412.893	3	↓ MOL2 SDF SMILES Flexibase

41586850

Analogs

41586851
41586890
41586891
41587343
41587344

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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)	4.88	8.75	-8.33	0	5	0	52	446.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	11.55	-46.16	1	5	1	53	447.338	3	↓ MOL2 SDF SMILES Flexibase

41586851

Analogs

41586890
41586891
41587343
41587344
41586850

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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)	4.88	8.62	-8.3	0	5	0	52	446.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.88	11.56	-46.22	1	5	1	53	447.338	3	↓ MOL2 SDF SMILES Flexibase

41586890

Analogs

41586891
41587343
41587344
41586851
41586850

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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	8.24	-9.92	0	5	0	52	411.885	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	11.04	-46.99	1	5	1	53	412.893	3	↓ MOL2 SDF SMILES Flexibase

41586891

Analogs

41587343
41587344
41586851
41586890
41586850

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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	8.11	-9.94	0	5	0	52	411.885	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	11.05	-47	1	5	1	53	412.893	3	↓ MOL2 SDF SMILES Flexibase

41586927

Analogs

41586928

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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)	3.71	7.85	-10.5	0	5	0	52	395.43	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.65	-47.52	1	5	1	53	396.438	3	↓ MOL2 SDF SMILES Flexibase

41586928

Analogs

41586927

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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)	3.71	7.73	-10.43	0	5	0	52	395.43	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.67	-47.5	1	5	1	53	396.438	3	↓ MOL2 SDF SMILES Flexibase

41586958

Analogs

41586959
41587161
41587162
41587423
41587424

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	7.17	-11.65	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.97	-47.61	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41586959

Analogs

41587161
41587162
41587423
41587424
41586958

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	7.05	-11.56	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.99	-47.56	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41587057

Analogs

41587058
41587086
41587087

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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	6.99	-12.99	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.84	-49.93	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587058

Analogs

41587086
41587087
41587057

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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	6.91	-12.98	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.85	-50.06	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587086

Analogs

41587087
41587057
41587058

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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)	3.23	6.88	-14.1	0	8	0	80	467.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.72	-52.05	1	8	1	81	468.526	6	↓ MOL2 SDF SMILES Flexibase

41587087

Analogs

41587057
41587058
41587086

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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)	3.23	6.76	-14.04	0	8	0	80	467.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.68	-52.19	1	8	1	81	468.526	6	↓ MOL2 SDF SMILES Flexibase

41587126

Analogs

41587127

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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)	4.34	8.24	-11.56	0	5	0	52	429.875	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	11.12	-47.83	1	5	1	53	430.883	3	↓ MOL2 SDF SMILES Flexibase

41587127

Analogs

41587126

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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)	4.34	8.17	-11.57	0	5	0	52	429.875	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	11.11	-48.04	1	5	1	53	430.883	3	↓ MOL2 SDF SMILES Flexibase

41587161

Analogs

41587162
41587423
41587424
41586958
41586959

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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)	3.64	6.48	-12.02	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.28	-48.27	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587162

Analogs

41587424
41586958
41586959
41587161

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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)	3.64	6.36	-11.91	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.29	-48.32	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587193

Analogs

41587194

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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)	3.64	6.45	-12.94	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.26	-48.44	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587194

Analogs

41587193

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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)	3.64	6.33	-12.92	0	7	0	70	437.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.27	-48.51	1	7	1	72	438.5	5	↓ MOL2 SDF SMILES Flexibase

41587228

Analogs

41587229
41588146
41588148

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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)	5.11	9.69	-9.86	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.11	12.53	-45.86	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41587229

Analogs

41588146
41588148
41587228

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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)	5.11	9.59	-9.86	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.11	12.53	-45.99	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41587268

Analogs

41587269

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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)	3.53	8.47	-12.3	0	8	0	98	422.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	11.32	-50.81	1	8	1	99	423.445	4	↓ MOL2 SDF SMILES Flexibase

41587269

Analogs

41587268

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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)	3.53	8.37	-12.23	0	8	0	98	422.437	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	11.31	-50.92	1	8	1	99	423.445	4	↓ MOL2 SDF SMILES Flexibase

41587307

Analogs

41587308

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	8.43	-12.43	0	7	0	78	435.476	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	11.26	-49.93	1	7	1	79	436.484	5	↓ MOL2 SDF SMILES Flexibase

41587308

Analogs

41587307

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	8.33	-12.42	0	7	0	78	435.476	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	11.26	-50.1	1	7	1	79	436.484	5	↓ MOL2 SDF SMILES Flexibase

41587343

Analogs

41587344
41586851
41586890
41586891
41586850

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.86	8.63	-10.57	0	5	0	52	446.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.86	11.51	-46.68	1	5	1	53	447.338	3	↓ MOL2 SDF SMILES Flexibase

41587344

Analogs

41586851
41586890
41586891
41587343
41586850

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.86	8.55	-10.53	0	5	0	52	446.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.86	11.49	-46.81	1	5	1	53	447.338	3	↓ MOL2 SDF SMILES Flexibase

41587383

Analogs

41587384
41587498
41587499
41587562
41587563

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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)	4.03	7.99	-11.05	0	6	0	61	421.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.87	-47.31	1	6	1	62	422.501	5	↓ MOL2 SDF SMILES Flexibase

41587384

Analogs

41587498
41587499
41587562
41587563
41588072

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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)	4.03	7.9	-11.06	0	6	0	61	421.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.85	-47.46	1	6	1	62	422.501	5	↓ MOL2 SDF SMILES Flexibase

41587423

Analogs

41587424
41586958
41586959
41587161

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8.07	-11.53	0	6	0	61	421.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.91	-47.51	1	6	1	62	422.501	5	↓ MOL2 SDF SMILES Flexibase

41587424

Analogs

41586958
41586959
41587161
41587162
41587423

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	7.96	-11.48	0	6	0	61	421.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.91	-47.47	1	6	1	62	422.501	5	↓ MOL2 SDF SMILES Flexibase

41587498

Analogs

41587499
41587562
41587563
41588072
41588074

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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	7.08	-11.22	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.93	-47.48	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41587499

Analogs

41587562
41587563
41588072
41588074
41586741

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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	6.98	-11.19	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.92	-47.54	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41587529

Analogs

41587530

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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)	3.63	7.07	-12.31	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.91	-47.64	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41587530

Analogs

41587529

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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)	3.63	6.97	-12.32	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	9.91	-47.91	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41587562

Analogs

41587563
41588072
41588074
41586741
41586742

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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)	3.60	7.77	-10.26	0	5	0	52	377.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.61	-46.18	1	5	1	53	378.448	3	↓ MOL2 SDF SMILES Flexibase

41587563

Analogs

41588072
41588074
41586741
41586742
41587383

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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)	3.60	7.67	-10.23	0	5	0	52	377.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.61	-46.35	1	5	1	53	378.448	3	↓ MOL2 SDF SMILES Flexibase

41587592

Analogs

41587593
41588431
41588433
41588489
41588491

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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)	3.23	6.36	-14.07	0	8	0	80	467.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.17	-50.58	1	8	1	81	468.526	6	↓ MOL2 SDF SMILES Flexibase

41587593

Analogs

41588431
41588433
41588489
41588491
41587592

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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)	3.23	6.25	-14.03	0	8	0	80	467.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.18	-50.56	1	8	1	81	468.526	6	↓ MOL2 SDF SMILES Flexibase

41587620

Analogs

41587621

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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)	4.39	7.78	-11.06	0	6	0	61	486.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.39	10.59	-46.75	1	6	1	62	487.37	4	↓ MOL2 SDF SMILES Flexibase

41587621

Analogs

41587620

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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)	4.39	7.66	-11.09	0	6	0	61	486.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.39	10.6	-46.97	1	6	1	62	487.37	4	↓ MOL2 SDF SMILES Flexibase

41587654

Analogs

41587655

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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)	4.36	8.32	-9.85	0	5	0	52	456.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	11.12	-47	1	5	1	53	457.344	3	↓ MOL2 SDF SMILES Flexibase

41587655

Analogs

41587654

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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)	4.36	8.2	-9.86	0	5	0	52	456.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	11.14	-47.09	1	5	1	53	457.344	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325185
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 = 325185 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325185&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": "325185"        

    });
</script>

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