ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37072630

Analogs

52274209
52274211
52274213
52274215

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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	8.52	-30.88	2	1	1	17	238.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	7.56	-1.79	1	1	0	12	237.412	5	↓ MOL2 SDF SMILES Flexibase

37072631

Analogs

52274209
52274211
52274213
52274215

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)	3.86	8.86	-30.27	2	1	1	17	238.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.03	-1.2	1	1	0	12	237.412	5	↓ MOL2 SDF SMILES Flexibase

37072632

Analogs

52274209
52274211
52274213
52274215

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)	3.86	8.97	-30.26	2	1	1	17	238.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.07	-1.79	1	1	0	12	237.412	5	↓ MOL2 SDF SMILES Flexibase

37072633

Analogs

52274209
52274211
52274213
52274215

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)	3.86	8.67	-30.88	2	1	1	17	238.42	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.27	-0.77	1	1	0	12	237.412	5	↓ MOL2 SDF SMILES Flexibase

37072768

Analogs

52274209
52274211
52274213
52274215

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)	3.90	7.79	-32.25	2	1	1	17	224.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.31	-0.9	1	1	0	12	223.385	5	↓ MOL2 SDF SMILES Flexibase

37072769

Analogs

52274209
52274211
52274213
52274215

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)	3.90	8.11	-31.12	2	1	1	17	224.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.06	-1.95	1	1	0	12	223.385	5	↓ MOL2 SDF SMILES Flexibase

37072770

Analogs

52274209
52274211
52274213
52274215

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)	3.90	8.19	-31.14	2	1	1	17	224.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.47	-1.03	1	1	0	12	223.385	5	↓ MOL2 SDF SMILES Flexibase

37072771

Analogs

52274209
52274211
52274213
52274215

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)	3.90	7.91	-31.56	2	1	1	17	224.393	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.04	-1.71	1	1	0	12	223.385	5	↓ MOL2 SDF SMILES Flexibase

37072906

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)	3.57	7.79	-33.62	2	1	1	17	210.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	6.59	-1.17	1	1	0	12	209.358	5	↓ MOL2 SDF SMILES Flexibase

37072907

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)	3.57	7.77	-33.22	2	1	1	17	210.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	6.37	-1.67	1	1	0	12	209.358	5	↓ MOL2 SDF SMILES Flexibase

37076480

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.56	8.08	-29.07	2	3	1	43	268.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.11	-3.76	1	3	0	38	267.394	7	↓ MOL2 SDF SMILES Flexibase

37076481

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.56	8.51	-28.68	2	3	1	43	268.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.56	-3.42	1	3	0	38	267.394	7	↓ MOL2 SDF SMILES Flexibase

37076482

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.56	8.38	-28.81	2	3	1	43	268.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.39	-4.32	1	3	0	38	267.394	7	↓ MOL2 SDF SMILES Flexibase

37076483

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.56	7.99	-28.88	2	3	1	43	268.402	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.72	-4.38	1	3	0	38	267.394	7	↓ MOL2 SDF SMILES Flexibase

37076565

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.60	7.61	-29.81	2	3	1	43	254.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.48	-4.02	1	3	0	38	253.367	7	↓ MOL2 SDF SMILES Flexibase

37076566

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.60	7.74	-29.37	2	3	1	43	254.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.66	-3.63	1	3	0	38	253.367	7	↓ MOL2 SDF SMILES Flexibase

37076567

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.60	7.64	-29.72	2	3	1	43	254.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.73	-4.32	1	3	0	38	253.367	7	↓ MOL2 SDF SMILES Flexibase

37076568

Analogs

22502396
22502402
22502389

Draw Identity 99% 90% 80% 70%

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)	2.60	7.75	-29.28	2	3	1	43	254.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.81	-4.58	1	3	0	38	253.367	7	↓ MOL2 SDF SMILES Flexibase

37076625

Analogs

22502384
22502379
22502396

Draw Identity 99% 90% 80% 70%

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)	2.27	7.34	-31.46	2	3	1	43	240.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.37	-4.85	1	3	0	38	239.34	7	↓ MOL2 SDF SMILES Flexibase

37076626

Analogs

22502384
22502379
22502396

Draw Identity 99% 90% 80% 70%

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)	2.27	7.34	-31.58	2	3	1	43	240.348	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.15	-4.17	1	3	0	38	239.34	7	↓ MOL2 SDF SMILES Flexibase

37088064

Analogs

12912469
12912472
13389049

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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)	2.25	7.96	-27.52	2	3	0	57	253.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.81	-44.53	1	3	-1	52	252.359	6	↓ MOL2 SDF SMILES Flexibase

37088065

Analogs

12912469
12912472
13389049

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)	2.25	8.45	-27.12	2	3	0	57	253.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.49	-41.1	1	3	-1	52	252.359	6	↓ MOL2 SDF SMILES Flexibase

37088066

Analogs

12912469
12912472
13389049

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)	2.25	8.28	-27.44	2	3	0	57	253.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.33	-46.03	1	3	-1	52	252.359	6	↓ MOL2 SDF SMILES Flexibase

37088067

Analogs

12912469
12912472
13389049

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)	2.25	8.12	-27.96	2	3	0	57	253.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.22	-44.88	1	3	-1	52	252.359	6	↓ MOL2 SDF SMILES Flexibase

37088179

Analogs

12912469
12912472
13389049

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)	2.30	7.25	-28.11	2	3	0	57	239.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.2	-44.32	1	3	-1	52	238.332	6	↓ MOL2 SDF SMILES Flexibase

37088180

Analogs

12912469
12912472
13389049

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)	2.30	7.68	-27.76	2	3	0	57	239.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.58	-41.26	1	3	-1	52	238.332	6	↓ MOL2 SDF SMILES Flexibase

37088181

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)	2.30	7.55	-28.41	2	3	0	57	239.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.68	-45.74	1	3	-1	52	238.332	6	↓ MOL2 SDF SMILES Flexibase

37088182

Analogs

12912469
12912472
13389049

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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)	2.30	7.35	-28.58	2	3	0	57	239.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.3	-44.85	1	3	-1	52	238.332	6	↓ MOL2 SDF SMILES Flexibase

37088287

Analogs

12912469
12912472
13389051

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)	1.97	6.94	-44.25	2	3	0	57	225.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.76	-43.65	1	3	-1	52	224.305	6	↓ MOL2 SDF SMILES Flexibase

37088288

Analogs

12912469
12912472
13389051

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)	1.97	6.92	-44.14	2	3	0	57	225.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.72	-44.36	1	3	-1	52	224.305	6	↓ MOL2 SDF SMILES Flexibase

69236853

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)	2.81	5.76	-39.46	3	2	1	31	253.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.45	-1.7	2	2	0	29	252.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.34	-106.01	4	2	2	32	254.443	7	↓ MOL2 SDF SMILES Flexibase

69236854

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)	2.81	5.61	-40.19	3	2	1	31	253.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.23	-1	2	2	0	29	252.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.41	-116.77	4	2	2	32	254.443	7	↓ MOL2 SDF SMILES Flexibase

69236855

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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)	2.81	5.83	-39.24	3	2	1	31	253.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.44	-1.5	2	2	0	29	252.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.31	-118.5	4	2	2	32	254.443	7	↓ MOL2 SDF SMILES Flexibase

69236856

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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)	2.81	5.9	-39.31	3	2	1	31	253.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.61	-1.08	2	2	0	29	252.427	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.31	-106.68	4	2	2	32	254.443	7	↓ MOL2 SDF SMILES Flexibase

69236934

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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)	2.65	5.77	-39.19	3	2	1	31	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.47	-1.16	2	2	0	29	252.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.04	-105.41	4	2	2	32	254.443	6	↓ MOL2 SDF SMILES Flexibase

69236935

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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)	2.65	5.54	-40.45	3	2	1	31	253.435	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.21	-1.45	2	2	0	29	252.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	7.01	-116.25	4	2	2	32	254.443	6	↓ MOL2 SDF SMILES Flexibase

69236986

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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)	3.55	6.48	-41.17	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.2	-0.96	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	7.6	-111.05	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69236987

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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)	3.55	6.45	-41.49	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.04	-0.91	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.14	-113.08	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69236988

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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)	3.55	6.5	-40.98	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	6.14	-1.02	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	8.08	-111.45	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69236989

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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)	3.55	5.91	-41.26	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.65	-1.41	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	7.92	-111.59	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69237053

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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	6.5	-42.73	3	2	1	31	287.88	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.21	-0.69	2	2	0	29	286.872	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	7.6	-113.89	4	2	2	32	288.888	7	↓ MOL2 SDF SMILES Flexibase

69237054

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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	6.45	-44.07	3	2	1	31	287.88	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.04	-1.07	2	2	0	29	286.872	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	8.15	-115.72	4	2	2	32	288.888	7	↓ MOL2 SDF SMILES Flexibase

69237055

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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	6.51	-43.43	3	2	1	31	287.88	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.15	-0.79	2	2	0	29	286.872	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	8.09	-113.97	4	2	2	32	288.888	7	↓ MOL2 SDF SMILES Flexibase

69237056

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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	6.43	-41.52	3	2	1	31	287.88	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.26	-1.07	2	2	0	29	286.872	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	7.93	-112.47	4	2	2	32	288.888	7	↓ MOL2 SDF SMILES Flexibase

69237064

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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)	3.08	5.04	-44.61	3	2	1	31	273.853	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	4.72	-1.48	2	2	0	29	272.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.11	-112.15	4	2	2	32	274.861	6	↓ MOL2 SDF SMILES Flexibase

69237065

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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)	3.08	5.55	-43.23	3	2	1	31	273.853	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.13	-1.47	2	2	0	29	272.845	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	7.18	-122.74	4	2	2	32	274.861	6	↓ MOL2 SDF SMILES Flexibase

69237098

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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)	3.74	6.6	-42.81	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.32	-0.74	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	7.71	-114.27	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69237099

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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)	3.74	6.55	-44.2	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.15	-1.12	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.25	-116.09	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69237100

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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)	3.74	6.62	-43.54	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.25	-0.82	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.2	-114.38	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

69237101

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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)	3.74	6.54	-41.57	3	2	1	31	332.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	6.36	-1.03	2	2	0	29	331.323	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	8.04	-112.82	4	2	2	32	333.339	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 134003
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 = 134003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=134003&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": "134003"        

    });
</script>

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