ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19999632

Analogs

40046517
40046518
40068430
40068431
40068432

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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)	2.34	8.74	-73.96	1	7	0	87	398.459	9	↓ MOL2 SDF SMILES Flexibase

19999635

Analogs

40046517
40046518
40068430
40068431
40068432

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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)	2.34	9.21	-75.06	1	7	0	87	398.459	9	↓ MOL2 SDF SMILES Flexibase

19999638

Analogs

41536275
41536281
41536619
41536623

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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)	2.07	8.39	-72.43	1	7	0	87	384.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.86	-58.35	0	7	-1	86	383.424	8	↓ MOL2 SDF SMILES Flexibase

19999641

Analogs

41536275
41536281
41536619
41536623

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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)	2.07	7.99	-69.49	1	7	0	87	384.432	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	5.44	-58.65	0	7	-1	86	383.424	8	↓ MOL2 SDF SMILES Flexibase

19999654

Analogs

40075666
40075667
40075668
40075669
41536967

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	9.93	-72.35	1	7	0	87	412.486	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	7.41	-58.33	0	7	-1	86	411.478	9	↓ MOL2 SDF SMILES Flexibase

19999657

Analogs

40075666
40075667
40075668
40075669
41536967

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	9.58	-69.22	1	7	0	87	412.486	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	7.03	-58.85	0	7	-1	86	411.478	9	↓ MOL2 SDF SMILES Flexibase

19999660

Analogs

40046799
40046800
40075822
40075823
16736898

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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)	2.57	9.56	-74.22	1	7	0	87	412.486	9	↓ MOL2 SDF SMILES Flexibase

19999662

Analogs

40046799
40046800
40075822
40075823
16736898

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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)	2.57	9.6	-74.05	1	7	0	87	412.486	9	↓ MOL2 SDF SMILES Flexibase

19999665

Analogs

41536942
41536946
41537238
41537242

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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	9.23	-71.06	1	7	0	87	398.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.69	-59.02	0	7	-1	86	397.451	8	↓ MOL2 SDF SMILES Flexibase

19999668

Analogs

41536942
41536946
41537238
41537242

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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	8.81	-69.59	1	7	0	87	398.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	6.26	-59.04	0	7	-1	86	397.451	8	↓ MOL2 SDF SMILES Flexibase

41538330

Analogs

41538334
41538441
41538446
6420128
6420131

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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)	1.64	5.73	-59.61	0	5	-1	74	282.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.99	-12.56	1	5	0	71	283.283	3	↓ MOL2 SDF SMILES Flexibase

41538334

Analogs

41538441
41538446
6420128
6420131
6420136

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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)	1.64	5.68	-59.69	0	5	-1	74	282.275	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.92	-12.58	1	5	0	71	283.283	3	↓ MOL2 SDF SMILES Flexibase

41538338

Analogs

41538344
6423968
6424002
40046501

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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)	1.75	5.91	-58.4	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.17	-12.26	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538344

Analogs

6423968
6424002
40046501

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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)	1.75	5.9	-58.28	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.16	-12.23	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538350

Analogs

41538356

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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)	1.78	5.8	-55.51	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.04	-11.95	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538356

Analogs

41538350

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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)	1.78	5.75	-55.5	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5	-11.98	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538362

Analogs

41538368
6382912
6382919
6423962

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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)	1.80	5.79	-56.66	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	5.04	-12.95	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538368

Analogs

6382912
6382919
6423962

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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)	1.80	5.75	-56.77	0	5	-1	74	300.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	5	-13.1	1	5	0	71	301.273	3	↓ MOL2 SDF SMILES Flexibase

41538374

Analogs

41538381
6423965
6423998
6554132

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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)	2.29	6.23	-55.58	0	5	-1	74	316.72	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.48	-11.56	1	5	0	71	317.728	3	↓ MOL2 SDF SMILES Flexibase

41538381

Analogs

6423965
6423998
6554132

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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)	2.29	6.2	-55.61	0	5	-1	74	316.72	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.44	-11.56	1	5	0	71	317.728	3	↓ MOL2 SDF SMILES Flexibase

41538387

Analogs

41538391
6423961
6423995
6694659

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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)	2.31	6.25	-56.47	0	5	-1	74	316.72	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.5	-12.43	1	5	0	71	317.728	3	↓ MOL2 SDF SMILES Flexibase

41538391

Analogs

6423961
6423995
6694659

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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)	2.31	6.21	-56.6	0	5	-1	74	316.72	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.46	-12.5	1	5	0	71	317.728	3	↓ MOL2 SDF SMILES Flexibase

41538397

Analogs

41538402
34934460
34934462
6423965

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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)	2.92	6.7	-53.25	0	5	-1	74	351.165	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.95	-11.82	1	5	0	71	352.173	3	↓ MOL2 SDF SMILES Flexibase

41538402

Analogs

34934460
34934462
6423965

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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)	2.92	6.65	-53.3	0	5	-1	74	351.165	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	5.91	-11.9	1	5	0	71	352.173	3	↓ MOL2 SDF SMILES Flexibase

41538408

Analogs

41538414
40068123
40068124
40068358
40068359

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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)	1.57	6.43	-53.83	0	8	-1	119	327.272	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.68	-14.32	1	8	0	117	328.28	4	↓ MOL2 SDF SMILES Flexibase

41538414

Analogs

40068123
40068124
40068358
40068359
40115796

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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)	1.57	6.37	-53.69	0	8	-1	119	327.272	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	5.62	-14.25	1	8	0	117	328.28	4	↓ MOL2 SDF SMILES Flexibase

41538420

Analogs

41538425
34933672
34933674
40068326

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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)	2.42	6.33	-55.52	0	5	-1	74	361.171	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.58	-11.51	1	5	0	71	362.179	3	↓ MOL2 SDF SMILES Flexibase

41538425

Analogs

34933672
34933674
40068360

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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)	2.42	6.3	-55.5	0	5	-1	74	361.171	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.55	-11.52	1	5	0	71	362.179	3	↓ MOL2 SDF SMILES Flexibase

41538432

Analogs

41538436
6382913
6382920
40068129

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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)	1.59	6.44	-55.62	0	8	-1	119	327.272	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.7	-16.08	1	8	0	117	328.28	4	↓ MOL2 SDF SMILES Flexibase

41538436

Analogs

6382913
6382920
6419273

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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)	1.59	6.39	-55.75	0	8	-1	119	327.272	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.59	5.64	-16.2	1	8	0	117	328.28	4	↓ MOL2 SDF SMILES Flexibase

41538441

Analogs

41538446
6420128
6420131
6420136

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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)	2.08	6.41	-60	0	5	-1	74	296.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.66	-12.69	1	5	0	71	297.31	3	↓ MOL2 SDF SMILES Flexibase

41538446

Analogs

6420128
6420131
6420136

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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)	2.08	6.35	-59.81	0	5	-1	74	296.302	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.6	-12.57	1	5	0	71	297.31	3	↓ MOL2 SDF SMILES Flexibase

41538451

Analogs

41538455
41538459
41538463
6419608
6419609

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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)	3.15	7.66	-59.75	0	5	-1	74	324.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.93	-12.41	1	5	0	71	325.364	4	↓ MOL2 SDF SMILES Flexibase

41538455

Analogs

41538459
41538463
6419608
6419609
6420131

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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)	3.15	7.59	-59.52	0	5	-1	74	324.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.86	-12.31	1	5	0	71	325.364	4	↓ MOL2 SDF SMILES Flexibase

41538459

Analogs

41538463
6419608
6419609
40068378

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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)	3.34	8.05	-59.86	0	5	-1	74	338.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.3	-12.32	1	5	0	71	339.391	4	↓ MOL2 SDF SMILES Flexibase

41538463

Analogs

6419608
6419609
40068378

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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)	3.34	7.99	-59.62	0	5	-1	74	338.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.24	-12.15	1	5	0	71	339.391	4	↓ MOL2 SDF SMILES Flexibase

41538467

Analogs

41538472
40046503
40046504
40046787
40046788

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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)	1.81	6.37	-60.33	0	7	-1	100	340.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	5.62	-16.55	1	7	0	97	341.319	5	↓ MOL2 SDF SMILES Flexibase

41538472

Analogs

40046503
40046504
40068215
40068218
40068418

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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)	1.81	6.3	-60.58	0	7	-1	100	340.311	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	5.55	-16.68	1	7	0	97	341.319	5	↓ MOL2 SDF SMILES Flexibase

41538508

Analogs

41538512
5926296
5926304
6303278

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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)	1.64	5.29	-60.35	0	6	-1	83	312.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.39	-12.17	1	6	0	80	313.309	4	↓ MOL2 SDF SMILES Flexibase

41538512

Analogs

5926296
5926304
6303278

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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)	1.64	5.28	-60.23	0	6	-1	83	312.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	4.39	-12.12	1	6	0	80	313.309	4	↓ MOL2 SDF SMILES Flexibase

41538515

Analogs

41538519
6622713
6622715
6694057

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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)	1.67	5.03	-58.92	0	6	-1	83	312.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.28	-12.89	1	6	0	80	313.309	4	↓ MOL2 SDF SMILES Flexibase

41538519

Analogs

6622713
6622715
6694057

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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)	1.67	4.98	-58.92	0	6	-1	83	312.301	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	4.23	-12.91	1	6	0	80	313.309	4	↓ MOL2 SDF SMILES Flexibase

41538524

Analogs

41538528
41538539
41538543
6294557
6294558

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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)	2.04	5.97	-58.9	0	6	-1	83	326.328	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	5.21	-12.83	1	6	0	80	327.336	5	↓ MOL2 SDF SMILES Flexibase

41538528

Analogs

41538539
6294557
6294558
6294566

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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)	2.04	5.89	-58.69	0	6	-1	83	326.328	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	5.16	-12.67	1	6	0	80	327.336	5	↓ MOL2 SDF SMILES Flexibase

41538532

Analogs

41538535

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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)	2.41	6.58	-58.89	0	6	-1	83	340.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.83	-12.63	1	6	0	80	341.363	5	↓ MOL2 SDF SMILES Flexibase

41538535

Analogs

41538532

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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)	2.41	6.62	-58.81	0	6	-1	83	340.355	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	5.88	-12.61	1	6	0	80	341.363	5	↓ MOL2 SDF SMILES Flexibase

41538539

Analogs

41538543
40046511
40046512
40068426
40068427

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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)	2.31	6.54	-58.62	0	6	-1	83	338.339	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.79	-12.67	1	6	0	80	339.347	6	↓ MOL2 SDF SMILES Flexibase

41538543

Analogs

40046511
40046512
40068426
40068427
40115877

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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)	2.31	6.49	-58.69	0	6	-1	83	338.339	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.74	-12.75	1	6	0	80	339.347	6	↓ MOL2 SDF SMILES Flexibase

41538546

Analogs

41538550
6294224
6294229
6294293

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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)	2.55	6.76	-58.54	0	6	-1	83	340.355	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	6.01	-12.54	1	6	0	80	341.363	6	↓ MOL2 SDF SMILES Flexibase

41538550

Analogs

6294224
6294229
6294293

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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)	2.55	6.7	-58.33	0	6	-1	83	340.355	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	5.95	-12.46	1	6	0	80	341.363	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59604
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 = 59604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59604&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": "59604"        

    });
</script>

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