ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

33445785

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)	1.60	13.43	-38.25	2	7	0	103	480.586	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	10.56	-44.28	1	7	-1	99	479.578	10	↓ MOL2 SDF SMILES Flexibase

33445786

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)	1.60	12.34	-41.47	2	7	0	103	480.586	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	10.45	-56.91	1	7	-1	99	479.578	10	↓ MOL2 SDF SMILES Flexibase

33445789

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)	1.12	13.39	-39.7	2	7	0	103	478.57	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	10.51	-45.65	1	7	-1	99	477.562	9	↓ MOL2 SDF SMILES Flexibase

33445790

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)	1.12	12.3	-42.7	2	7	0	103	478.57	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	10.43	-59.1	1	7	-1	99	477.562	9	↓ MOL2 SDF SMILES Flexibase

35895280

Analogs

5306936
5306958

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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)	0.65	8.49	-51.12	3	7	0	114	366.373	3	↓ MOL2 SDF SMILES Flexibase

19446083

Analogs

33575397
33751298
33751299
6592806
6592893

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)	2.54	6.68	-14.19	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	6.78	-55.94	2	6	1	80	365.837	4	↓ MOL2 SDF SMILES Flexibase

19446085

Analogs

33575397

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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)	2.54	6.31	-7.63	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.66	-58.05	2	6	1	80	365.837	4	↓ MOL2 SDF SMILES Flexibase

19446087

Analogs

33575397

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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)	2.54	5.63	-9.6	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase

19446089

Analogs

33575397
33938626

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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)	2.54	6.73	-9.68	1	6	0	76	364.829	4	↓ MOL2 SDF SMILES Flexibase

19446091

Analogs

33899958
33899963
33916967
33916968

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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)	1.87	5.72	-11.28	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.56	-50.21	2	7	1	90	361.418	5	↓ MOL2 SDF SMILES Flexibase

19446093

Analogs

33899958
33899963
33916967
33916968

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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)	1.87	5.35	-7.53	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.85	-49.79	2	7	1	90	361.418	5	↓ MOL2 SDF SMILES Flexibase

19446095

Analogs

33899958
33899963

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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)	1.87	4.48	-10.93	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase

19446097

Analogs

33899958
33899963
33938624

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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)	1.87	6.89	-9.97	1	7	0	85	360.41	5	↓ MOL2 SDF SMILES Flexibase

21540929

Analogs

34387425
34387426
14359256
14359258

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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	11.5	-52.02	1	6	-1	90	461.444	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.97	12.64	-62.56	1	6	-1	90	461.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	12.41	-45.57	2	6	0	94	462.452	5	↓ MOL2 SDF SMILES Flexibase

21540932

Analogs

34387425
34387426
14359256
14359258

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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	12.41	-44.59	1	6	-1	90	461.444	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.97	11.72	-41.75	1	6	-1	90	461.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	12.69	-31.03	2	6	0	94	462.452	5	↓ MOL2 SDF SMILES Flexibase

12401339

Analogs

12401341
15276201
15276203
8856583

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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)	3.14	-0.62	-41.32	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase

12401341

Analogs

15276201
15276203
8856583
12401339

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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)	3.14	9.77	-29	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.14	10.77	-39.84	3	7	0	114	511.789	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.86	-39.59	2	7	-1	110	510.781	5	↓ MOL2 SDF SMILES Flexibase

12401346

Analogs

15276099
15276101
15276102
15277558
15277560

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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)	1.47	-0.84	-47.04	3	9	0	133	468.506	7	↓ MOL2 SDF SMILES Flexibase

12402065

Analogs

12402066
15275987
15275989
19848858
19848859

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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)	1.21	6.92	-42.83	3	7	0	114	435.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.76	-104.7	1	7	-2	113	433.247	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.67	-50.81	2	7	-1	117	434.255	3	↓ MOL2 SDF SMILES Flexibase

12402066

Analogs

15275987
15275989
19848858
19848859
34855183

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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)	1.21	7.12	-28.56	3	7	0	114	435.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.1	-102.2	1	7	-2	113	433.247	3	↓ MOL2 SDF SMILES Flexibase

12402069

Analogs

12402070
15276071
15276073
15276316
15276317

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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	8.23	-38.11	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.59	7.18	-28.68	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.5	-98.85	1	7	-2	113	477.698	3	↓ MOL2 SDF SMILES Flexibase

12402070

Analogs

15276071
15276073
15276316
15276317
33709679

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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	6.98	-41.69	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.59	8.12	-49.25	3	7	0	114	479.714	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.13	-101.66	1	7	-2	113	477.698	3	↓ MOL2 SDF SMILES Flexibase

12402072

Analogs

12402073
15305376
15305379
8869853

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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)	0.63	0.55	-35.25	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase

12402073

Analogs

15305376
15305379
8869853
12402072

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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)	0.63	7.97	-46.63	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.63	6.84	-40.1	3	8	0	124	464.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	8.88	-57.99	2	8	-1	126	463.388	5	↓ MOL2 SDF SMILES Flexibase

65491270

Analogs

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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)	1.42	6.88	-18.79	1	8	0	94	382.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	7.15	-38.19	2	8	1	95	383.428	5	↓ MOL2 SDF SMILES Flexibase

65491389

Analogs

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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)	2.82	7.79	-12.05	1	6	0	76	356.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	8.86	-49.55	2	6	1	80	357.43	6	↓ MOL2 SDF SMILES Flexibase

65491654

Analogs

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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)	0.21	3.34	-17.88	2	8	0	120	357.366	5	↓ MOL2 SDF SMILES Flexibase

65492469

Analogs

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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)	1.65	5.85	-16.06	1	6	0	76	334.347	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.65	-55.21	2	6	1	80	335.355	3	↓ MOL2 SDF SMILES Flexibase

65493557

Analogs

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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)	1.85	5.65	-14.16	2	7	0	96	394.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.48	-44.62	3	7	1	101	395.435	5	↓ MOL2 SDF SMILES Flexibase

65493640

Analogs

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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)	1.37	5.33	-16	1	8	0	101	386.433	5	↓ MOL2 SDF SMILES Flexibase

65494136

Analogs

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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)	1.02	3.68	-19.16	2	7	0	96	364.373	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	4.64	-54.27	3	7	1	101	365.381	5	↓ MOL2 SDF SMILES Flexibase

65495587

Analogs

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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)	2.48	6.18	-13.67	2	7	0	96	394.427	5	↓ MOL2 SDF SMILES Flexibase

65499365

Analogs

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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)	0.78	5.82	-14.19	1	8	0	98	383.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	7.04	-50.37	2	8	1	102	384.412	3	↓ MOL2 SDF SMILES Flexibase

65500743

Analogs

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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)	1.27	3.7	-19.39	2	8	0	105	398.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.27	4.56	-55.12	3	8	1	110	399.423	5	↓ MOL2 SDF SMILES Flexibase

65502430

Analogs

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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)	1.14	6.94	-15.92	1	8	0	94	362.43	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	6.96	-61.78	2	8	1	98	363.438	7	↓ MOL2 SDF SMILES Flexibase

65503236

Analogs

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)	1.53	5.51	-16.26	1	8	0	94	386.404	4	↓ MOL2 SDF SMILES Flexibase

65504633

Analogs

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)	2.79	9.16	-16.62	1	7	0	89	382.416	5	↓ MOL2 SDF SMILES Flexibase

65504791

Analogs

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)	-0.22	4.54	-15.58	1	9	0	115	364.354	7	↓ MOL2 SDF SMILES Flexibase

65505226

Analogs

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)	0.51	7.74	-44.64	2	8	1	95	363.438	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	7.22	-17.71	1	8	0	94	362.43	7	↓ MOL2 SDF SMILES Flexibase

65505833

Analogs

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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)	1.38	6.91	-18.79	1	8	0	94	382.42	4	↓ MOL2 SDF SMILES Flexibase

65506787

Analogs

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)	1.22	4.93	-18.92	2	7	0	96	388.445	4	↓ MOL2 SDF SMILES Flexibase

65507115

Analogs

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)	2.46	8.87	-16.04	1	6	0	76	378.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.68	-52.52	2	6	1	80	379.436	5	↓ MOL2 SDF SMILES Flexibase

65507217

Analogs

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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)	2.39	8.12	-18.53	1	8	0	102	377.441	6	↓ MOL2 SDF SMILES Flexibase

65507452

Analogs

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)	-0.73	2.42	-17.3	1	9	0	111	362.386	6	↓ MOL2 SDF SMILES Flexibase

65507694

Analogs

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)	1.72	6.3	-13.41	1	7	0	93	378.45	6	↓ MOL2 SDF SMILES Flexibase

65508060

Analogs

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)	2.90	8.52	-16.79	1	6	0	76	382.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	9.28	-53.12	2	6	1	80	383.399	4	↓ MOL2 SDF SMILES Flexibase

65508230

Analogs

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)	1.10	5.03	-22.71	1	8	0	102	357.366	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	5.99	-66.26	2	8	1	106	358.374	3	↓ MOL2 SDF SMILES Flexibase

65526262

Analogs

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)	1.54	5.49	-19.33	2	8	0	109	398.415	5	↓ MOL2 SDF SMILES Flexibase

65526470

Analogs

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)	2.22	6.29	-10.77	1	7	0	85	366.458	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.32	-51.41	2	7	1	90	367.466	7	↓ MOL2 SDF SMILES Flexibase

65526473

Analogs

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)	1.92	6.08	-15.54	1	7	0	89	356.378	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	7.15	-54.3	2	7	1	93	357.386	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13557
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 = 13557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13557&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": "13557"        

    });
</script>

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