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ZINC Item

Suppliers, Protomers, & Similar Substances

6878228

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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	-3.87	-19.11	2	9	0	111	488.591	8	↓ MOL2 SDF SMILES Flexibase

6878229

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	-0.7	-14.97	1	6	0	87	444.607	5	↓ MOL2 SDF SMILES Flexibase

6878230

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16246474
16620007

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	-1.39	-14.68	1	6	0	87	470.645	5	↓ MOL2 SDF SMILES Flexibase

6878233

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	-3.14	-19.26	1	7	0	86	486.644	7	↓ MOL2 SDF SMILES Flexibase

6878234

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	-1.92	-21.07	1	7	0	89	483.644	6	↓ MOL2 SDF SMILES Flexibase

10497114

Analogs

10497100
10497105
10497109
3441288

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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)	3.26	-2.42	-13.05	0	6	0	64	447.626	5	↓ MOL2 SDF SMILES Flexibase

10497765

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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)	2.12	-1.78	-23.01	0	9	0	101	440.481	6	↓ MOL2 SDF SMILES Flexibase

10497767

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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)	0.55	-0.87	-17.8	2	9	0	122	415.475	5	↓ MOL2 SDF SMILES Flexibase

10497769

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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)	2.38	-1.11	-20.95	0	6	0	69	370.459	2	↓ MOL2 SDF SMILES Flexibase

10497770

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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)	3.80	-0.9	-23	0	6	0	66	425.535	5	↓ MOL2 SDF SMILES Flexibase

10497772

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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	-0.55	-21.5	0	6	0	69	350.403	2	↓ MOL2 SDF SMILES Flexibase

10497773

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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)	3.52	1.05	-16.19	0	6	0	70	379.441	4	↓ MOL2 SDF SMILES Flexibase

10497776

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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)	0.82	-1.05	-23.19	0	7	0	78	344.396	2	↓ MOL2 SDF SMILES Flexibase

10497777

Analogs

10497778
6111417
6111421
6111424

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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)	1.03	-1.78	-21.03	0	6	0	64	333.413	2	↓ MOL2 SDF SMILES Flexibase

10497778

Analogs

10497777
6111417
6111421
6111424

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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)	1.03	-1.78	-21.27	0	6	0	64	333.413	2	↓ MOL2 SDF SMILES Flexibase

10497779

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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)	3.02	-0.01	-18.4	0	4	0	47	333.416	2	↓ MOL2 SDF SMILES Flexibase

10497782

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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)	2.77	-4.71	-20.22	0	5	0	69	439.356	4	↓ MOL2 SDF SMILES Flexibase

10502441

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	-5.88	-18.15	2	5	0	74	498.493	8	↓ MOL2 SDF SMILES Flexibase

27776812

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	12.94	-13.81	0	4	0	48	405.548	4	↓ MOL2 SDF SMILES Flexibase

29145534

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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)	2.74	7.92	-23.27	2	6	0	84	415.54	7	↓ MOL2 SDF SMILES Flexibase

32473303

Analogs

15534155
15534157

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	10.94	-16.76	2	5	0	75	441.622	8	↓ MOL2 SDF SMILES Flexibase

45618978

Analogs

45618981

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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)	3.79	8.53	-19.51	1	5	0	64	411.31	5	↓ MOL2 SDF SMILES Flexibase

45618981

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45618978

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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)	3.79	9.43	-17.63	1	5	0	64	411.31	5	↓ MOL2 SDF SMILES Flexibase

45618993

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45618996

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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)	2.47	8.63	-24.83	1	6	0	88	381.457	6	↓ MOL2 SDF SMILES Flexibase

45618996

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45618993

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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)	2.47	9.53	-22.96	1	6	0	88	381.457	6	↓ MOL2 SDF SMILES Flexibase

45619097

Analogs

45619100

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	10.56	-19.04	1	5	0	64	432.973	6	↓ MOL2 SDF SMILES Flexibase

45619100

Analogs

45619097

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.53	11.46	-17.23	1	5	0	64	432.973	6	↓ MOL2 SDF SMILES Flexibase

45619266

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	12.96	-19.19	1	7	0	104	483.578	4	↓ MOL2 SDF SMILES Flexibase

45619328

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	9.15	-16.05	2	6	0	84	447.636	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	6.69	-53.36	1	6	-1	87	446.628	7	↓ MOL2 SDF SMILES Flexibase

45619336

Analogs

45619339
14202426
14202427

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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)	3.33	8.87	-19.29	1	5	0	64	370.474	5	↓ MOL2 SDF SMILES Flexibase

45619339

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45619336
14202426
14202427

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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)	3.33	9.77	-17.38	1	5	0	64	370.474	5	↓ MOL2 SDF SMILES Flexibase

52848660

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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)	1.23	7.51	-63.09	3	6	1	79	361.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.9	-55.91	2	6	0	82	360.483	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	5.27	-18.91	2	6	0	78	360.483	4	↓ MOL2 SDF SMILES Flexibase

52894835

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25078644

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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	6.57	-15.2	1	7	0	89	346.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.11	-47.42	0	7	-1	92	345.433	5	↓ MOL2 SDF SMILES Flexibase

52907344

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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)	3.72	9.46	-10.49	1	4	0	49	353.491	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	11.51	-47.81	2	4	1	50	354.499	4	↓ MOL2 SDF SMILES Flexibase

52907346

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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)	3.72	9.5	-11.7	1	4	0	49	353.491	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	11.51	-50.65	2	4	1	50	354.499	4	↓ MOL2 SDF SMILES Flexibase

17973078

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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	10.74	-26.9	2	7	0	95	470.62	7	↓ MOL2 SDF SMILES Flexibase

53327681

Analogs

23388078

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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	2.3	-22.02	4	7	0	118	366.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	-0.15	-60.16	3	7	-1	121	365.46	6	↓ MOL2 SDF SMILES Flexibase

53327684

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23388078

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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	2.29	-22.03	4	7	0	118	366.468	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	-0.15	-60.53	3	7	-1	121	365.46	6	↓ MOL2 SDF SMILES Flexibase

18950973

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.83	11.3	-19.43	2	7	0	93	498.674	10	↓ MOL2 SDF SMILES Flexibase

36147187

Analogs

46620198
29432920

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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)	3.56	8.4	-20.73	2	5	0	75	379.551	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	5.94	-58.8	1	5	-1	78	378.543	9	↓ MOL2 SDF SMILES Flexibase

20891746

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.49	11.31	-19.64	0	8	0	92	489.582	5	↓ MOL2 SDF SMILES Flexibase

20891775

Analogs

20891779

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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)	4.32	12.3	-12.63	0	6	0	70	430.551	7	↓ MOL2 SDF SMILES Flexibase

20891779

Analogs

20891775

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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)	4.32	12.31	-12.62	0	6	0	70	430.551	7	↓ MOL2 SDF SMILES Flexibase

20891783

Analogs

3288082

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	12.56	-15.3	0	4	0	52	384.526	4	↓ MOL2 SDF SMILES Flexibase

36158783

Analogs

36158786
36159113
36159117

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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)	3.37	9.61	-55.69	3	6	1	80	442.605	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	7.34	-53.95	2	6	0	83	441.597	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.33	-15.55	2	6	0	78	441.597	10	↓ MOL2 SDF SMILES Flexibase

36158786

Analogs

36159113
36159117
36158783

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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)	3.37	9.29	-55.32	3	6	1	80	442.605	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	7.4	-44.86	2	6	0	83	441.597	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.54	-16.06	2	6	0	78	441.597	10	↓ MOL2 SDF SMILES Flexibase

36158789

Analogs

36158792
36158806
36158809
35744410
35744412

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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)	2.51	8.04	-51.71	3	6	1	80	394.561	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.97	-49.05	2	6	0	83	393.553	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.04	-13.76	2	6	0	78	393.553	9	↓ MOL2 SDF SMILES Flexibase

36158792

Analogs

36158806
36158809
35744410
35744412
36158789

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)	2.51	7.76	-52.13	3	6	1	80	394.561	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.58	-48.36	2	6	0	83	393.553	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.25	-14.18	2	6	0	78	393.553	9	↓ MOL2 SDF SMILES Flexibase

36158794

Analogs

36158797
35744406
35744408
35744422
35744424

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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)	3.59	10.16	-56.2	3	5	1	70	412.579	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	7.81	-50.77	2	5	0	74	411.571	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	9.52	-15.29	2	5	0	69	411.571	8	↓ MOL2 SDF SMILES Flexibase

36158797

Analogs

36158794
35744406
35744408
35744422
35744424

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)	3.59	10.87	-58.99	3	5	1	70	412.579	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	7.86	-53.07	2	5	0	74	411.571	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	8.83	-13.95	2	5	0	69	411.571	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4519
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 = 4519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4519&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": "4519"        

    });
</script>

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