ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36878898

Analogs

42815505
42815510
757662
757663

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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)	1.93	5.66	-44.09	2	5	1	55	285.408	5	↓ MOL2 SDF SMILES Flexibase

36878899

Analogs

42815505
42815510
757662
757663

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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)	1.93	5.7	-44.2	2	5	1	55	285.408	5	↓ MOL2 SDF SMILES Flexibase

36878943

Analogs

42815505
42815510
757662
757663

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Popular Name: tert-butyl tert-butyl

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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)	2.26	6.38	-41.73	2	5	1	55	299.435	5	↓ MOL2 SDF SMILES Flexibase

36878945

Analogs

42815505
42815510
757662
757663

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Popular Name: tert-butyl tert-butyl

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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)	2.26	6.12	-40.94	2	5	1	55	299.435	5	↓ MOL2 SDF SMILES Flexibase

36878947

Analogs

42815505
42815510
757662
757663

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	2.26	6.14	-41.63	2	5	1	55	299.435	5	↓ MOL2 SDF SMILES Flexibase

36878949

Analogs

42815505
42815510
757662
757663

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	2.26	6.37	-41.08	2	5	1	55	299.435	5	↓ MOL2 SDF SMILES Flexibase

52544020

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)	0.30	3.66	-81.41	4	4	2	45	257.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	5.92	-172.19	5	4	3	46	258.43	5	↓ MOL2 SDF SMILES Flexibase

52544021

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)	0.30	3.29	-83.26	4	4	2	45	257.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	5.64	-173.2	5	4	3	46	258.43	5	↓ MOL2 SDF SMILES Flexibase

52544053

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)	1.28	5.54	-76.86	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.8	-167.94	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

52544054

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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)	1.28	5.16	-78.73	3	4	2	34	271.449	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	7.53	-168.91	4	4	3	35	272.457	6	↓ MOL2 SDF SMILES Flexibase

52544055

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)	1.31	5.8	-76.75	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	8.3	-168.97	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

52544056

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)	1.31	6.02	-80.6	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	8.38	-170.94	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

52544057

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)	1.31	6.37	-76.37	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	8.63	-167.54	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

52544058

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)	1.31	6.31	-76.48	3	4	2	34	285.476	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	8.58	-167.69	4	4	3	35	286.484	7	↓ MOL2 SDF SMILES Flexibase

52544059

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)	1.81	7.1	-77.63	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	9.34	-169.04	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

52544060

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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	6.78	-81.78	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	9.13	-173.13	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

52544061

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)	1.81	7.12	-77.32	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	9.38	-169.53	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

52544062

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)	1.81	7.07	-77.62	3	4	2	34	299.503	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	9.34	-169.73	4	4	3	35	300.511	8	↓ MOL2 SDF SMILES Flexibase

52544063

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)	1.96	6.92	-75.34	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	9.18	-167.39	4	4	3	35	300.511	7	↓ MOL2 SDF SMILES Flexibase

52544064

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)	1.96	6.54	-77.13	3	4	2	34	299.503	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	8.89	-168.51	4	4	3	35	300.511	7	↓ MOL2 SDF SMILES Flexibase

48947257

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)	0.68	3.52	-101.33	4	4	2	45	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.82	-33.56	3	4	1	43	270.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.64	-27.07	3	4	1	43	270.441	5	↓ MOL2 SDF SMILES Flexibase

48947258

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)	0.68	3.57	-100.53	4	4	2	45	271.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.83	-34.25	3	4	1	43	270.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	2.65	-27.61	3	4	1	43	270.441	5	↓ MOL2 SDF SMILES Flexibase

48953490

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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)	1.06	4.76	-105.01	4	4	2	45	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	4.22	-35.46	3	4	1	43	284.468	6	↓ MOL2 SDF SMILES Flexibase

48953492

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)	1.06	4.44	-102.56	4	4	2	45	285.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.9	-35.06	3	4	1	43	284.468	6	↓ MOL2 SDF SMILES Flexibase

48953498

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)	0.76	4.33	-103.98	4	4	2	45	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	3.89	-35.52	3	4	1	43	270.441	6	↓ MOL2 SDF SMILES Flexibase

48953500

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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)	0.76	4.05	-102.31	4	4	2	45	271.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	3.55	-34.7	3	4	1	43	270.441	6	↓ MOL2 SDF SMILES Flexibase

48953502

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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)	1.27	5.01	-103.1	4	4	2	45	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	4.34	-34.27	3	4	1	43	284.468	7	↓ MOL2 SDF SMILES Flexibase

48953504

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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)	1.27	4.79	-104.02	4	4	2	45	285.476	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	4.29	-35.35	3	4	1	43	284.468	7	↓ MOL2 SDF SMILES Flexibase

37215135

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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)	-0.20	2.94	-40.16	2	5	1	49	270.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.68	-10.51	1	5	0	45	269.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	5.15	-104.4	3	5	2	51	271.405	5	↓ MOL2 SDF SMILES Flexibase

37215136

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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)	-0.20	2.96	-40.15	2	5	1	49	270.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	1.78	-9.71	1	5	0	45	269.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.20	5.17	-104.48	3	5	2	51	271.405	5	↓ MOL2 SDF SMILES Flexibase

37215258

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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)	1.05	3.77	-37.27	2	3	1	29	223.34	4	↓ MOL2 SDF SMILES Flexibase

37215259

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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)	1.05	3.79	-36.88	2	3	1	29	223.34	4	↓ MOL2 SDF SMILES Flexibase

37215260

Analogs

42816719
42816724

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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	6.25	-33.53	2	3	1	26	253.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.23	-34.97	2	3	1	29	253.41	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.49	-100.89	3	3	2	30	254.418	5	↓ MOL2 SDF SMILES Flexibase

37215262

Analogs

42816719
42816724

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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	6.35	-32.24	2	3	1	26	253.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	5.25	-35.45	2	3	1	29	253.41	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	7.51	-100.34	3	3	2	30	254.418	5	↓ MOL2 SDF SMILES Flexibase

37215293

Analogs

42816913
42816918

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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)	0.17	1.23	-47.84	4	5	1	72	228.316	3	↓ MOL2 SDF SMILES Flexibase

37215294

Analogs

42816913
42816918

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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)	0.17	1.22	-46.11	4	5	1	72	228.316	3	↓ MOL2 SDF SMILES Flexibase

37215329

Analogs

42463481
42463482
42463507
42463508
42467435

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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)	1.82	3.77	-38.39	2	3	1	29	267.315	5	↓ MOL2 SDF SMILES Flexibase

37215330

Analogs

42463481
42463482
42463507
42463508
42467435

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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)	1.82	3.76	-38.32	2	3	1	29	267.315	5	↓ MOL2 SDF SMILES Flexibase

37242198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	5.3	-43.19	2	5	1	55	271.381	5	↓ MOL2 SDF SMILES Flexibase

37242200

Analogs

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Popular Name: ethyl ethyl

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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	5.05	-42.33	2	5	1	55	271.381	5	↓ MOL2 SDF SMILES Flexibase

37242202

Analogs

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Popular Name: ethyl ethyl

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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	5.06	-43.03	2	5	1	55	271.381	5	↓ MOL2 SDF SMILES Flexibase

37242204

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	5.3	-42.44	2	5	1	55	271.381	5	↓ MOL2 SDF SMILES Flexibase

37242293

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)	0.13	3.64	-37.84	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	2.66	-9.56	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.82	-105.17	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

37242295

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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)	0.13	3.38	-38.29	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	2.33	-9.7	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.56	-104.24	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

37242297

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)	0.13	3.4	-37.57	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	2.44	-9.43	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.58	-103.28	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

37242299

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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)	0.13	3.63	-38.28	2	5	1	49	284.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.13	2.89	-8.54	1	5	0	45	283.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.81	-105.43	3	5	2	51	285.432	5	↓ MOL2 SDF SMILES Flexibase

37242675

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)	1.38	4.48	-35.21	2	3	1	29	237.367	4	↓ MOL2 SDF SMILES Flexibase

37242679

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)	1.38	4.21	-34.97	2	3	1	29	237.367	4	↓ MOL2 SDF SMILES Flexibase

37242682

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)	1.38	4.23	-34.86	2	3	1	29	237.367	4	↓ MOL2 SDF SMILES Flexibase

37242685

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)	1.38	4.46	-35.09	2	3	1	29	237.367	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122410
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 = 122410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122410&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": "122410"        

    });
</script>

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