ZINC 12

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)	0.39	3.2	-47.51	4	8	1	122	315.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	0.81	-13.2	3	8	0	121	314.367	4	↓ MOL2 SDF SMILES Flexibase

50653242

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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)	0.80	2.91	-50.99	4	8	1	122	315.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	0.54	-14.18	3	8	0	121	314.367	4	↓ MOL2 SDF SMILES Flexibase

50653245

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	2.9	-48.18	4	8	1	122	315.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	0.53	-10.09	3	8	0	121	314.367	4	↓ MOL2 SDF SMILES Flexibase

50653247

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	3.2	-48.33	4	8	1	122	315.375	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	3.15	-52.41	3	8	0	125	314.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	0.8	-13.93	3	8	0	121	314.367	4	↓ MOL2 SDF SMILES Flexibase

50653249

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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)	1.66	3.43	-44.17	3	5	1	63	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	1.02	-8.58	2	5	0	61	297.424	5	↓ MOL2 SDF SMILES Flexibase

50653252

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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)	2.16	4.19	-44.17	3	5	1	63	312.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	1.78	-8.42	2	5	0	61	311.451	6	↓ MOL2 SDF SMILES Flexibase

50653263

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	3.17	-44.02	3	5	1	63	284.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	0.79	-9.11	2	5	0	61	283.397	4	↓ MOL2 SDF SMILES Flexibase

50653265

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	3.86	-44.01	3	5	1	63	298.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	1.45	-8.59	2	5	0	61	297.424	5	↓ MOL2 SDF SMILES Flexibase

50653268

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	4.62	-43.95	3	5	1	63	312.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	2.22	-8.39	2	5	0	61	311.451	6	↓ MOL2 SDF SMILES Flexibase

40333260

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	4.63	-41.75	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

40333261

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	4.63	-41.69	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

40333262

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	5.14	-44.13	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

40335858

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	1.95	-49.01	4	6	1	88	314.431	5	↓ MOL2 SDF SMILES Flexibase

40335859

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	1.95	-48.98	4	6	1	88	314.431	5	↓ MOL2 SDF SMILES Flexibase

40335862

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.47	2.52	-51.4	4	6	1	88	314.431	5	↓ MOL2 SDF SMILES Flexibase

35633942

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35633943

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	4.36	-108.31	4	5	2	67	313.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.25	-79.18	3	5	1	69	312.459	5	↓ MOL2 SDF SMILES Flexibase

35633943

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35633942

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	4.35	-101.89	4	5	2	67	313.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.26	-78.23	3	5	1	69	312.459	5	↓ MOL2 SDF SMILES Flexibase

35633944

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35633945

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.37	-101.82	4	5	2	67	313.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.25	-79.28	3	5	1	69	312.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.19	-44.89	3	5	1	63	312.459	5	↓ MOL2 SDF SMILES Flexibase

35633945

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35633944

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.37	-97.51	4	5	2	67	313.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.26	-78.65	3	5	1	69	312.459	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.19	-45.2	3	5	1	63	312.459	5	↓ MOL2 SDF SMILES Flexibase

35634002

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35634003

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	2.06	-45.8	3	5	1	71	299.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	-0.34	-9.85	2	5	0	70	298.408	4	↓ MOL2 SDF SMILES Flexibase

35634003

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35634002

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	1.97	-47.19	3	5	1	71	299.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	-0.44	-10.03	2	5	0	70	298.408	4	↓ MOL2 SDF SMILES Flexibase

35634004

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35634005
44678984
44678985
44678986
44678987

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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)	0.97	2	-45.43	3	5	1	71	299.416	4	↓ MOL2 SDF SMILES Flexibase

35634005

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44678984
44678985
44678986
44678987
35634004

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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)	0.97	1.96	-47.44	3	5	1	71	299.416	4	↓ MOL2 SDF SMILES Flexibase

35634462

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	3.76	-44.47	2	5	1	62	313.443	4	↓ MOL2 SDF SMILES Flexibase

35634463

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	3.73	-45.45	2	5	1	62	313.443	4	↓ MOL2 SDF SMILES Flexibase

35634464

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44678984
44678985
44678986
44678987

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	3.76	-44.98	2	5	1	62	313.443	4	↓ MOL2 SDF SMILES Flexibase

35634465

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44678984
44678985
44678986
44678987

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	3.72	-45.97	2	5	1	62	313.443	4	↓ MOL2 SDF SMILES Flexibase

52949606

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	3.5	-48.93	3	6	1	80	340.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.26	-13.15	2	6	0	79	339.461	6	↓ MOL2 SDF SMILES Flexibase

19989154

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	3.27	-59.59	3	7	1	109	300.36	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	2.92	-55.56	2	7	0	111	299.352	4	↓ MOL2 SDF SMILES Flexibase

19991036

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	3.81	-59.5	3	7	1	109	314.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	3.46	-55.91	2	7	0	111	313.379	4	↓ MOL2 SDF SMILES Flexibase

19991687

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.36	-53.14	3	7	1	109	314.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.13	-61.19	2	7	0	111	313.379	4	↓ MOL2 SDF SMILES Flexibase

19997525

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35112037

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	2.99	-53.39	3	7	1	109	320.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.62	-51.6	2	7	0	111	319.77	4	↓ MOL2 SDF SMILES Flexibase

20003629

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.77	1.99	-65.4	3	8	1	118	316.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	1.62	-67.99	2	8	0	120	315.351	5	↓ MOL2 SDF SMILES Flexibase

36129069

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	4.1	-43.27	3	5	1	68	298.432	4	↓ MOL2 SDF SMILES Flexibase

36129070

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44686751
44686753

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.33	-43.27	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

36129071

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	4.14	-42.08	3	5	1	68	332.877	4	↓ MOL2 SDF SMILES Flexibase

36129072

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	1.38	-45.15	4	6	1	88	314.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	2.14	-64.02	3	6	0	91	313.423	4	↓ MOL2 SDF SMILES Flexibase

36129073

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44686357
44686359

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	4.19	-43.8	3	5	1	68	316.422	4	↓ MOL2 SDF SMILES Flexibase

36129075

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44686499
44686502

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	5.13	-45.75	3	5	1	68	332.877	4	↓ MOL2 SDF SMILES Flexibase

36129076

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21040647

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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)	1.50	4.98	-46.79	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

36129077

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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)	1.73	4.14	-41.96	3	5	1	68	332.877	4	↓ MOL2 SDF SMILES Flexibase

36129078

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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)	2.14	4.68	-43.26	3	5	1	68	332.877	4	↓ MOL2 SDF SMILES Flexibase

36129079

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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)	1.91	4.88	-43.17	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

36129080

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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)	1.88	5.05	-46.68	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

36129081

Analogs

44686302
44686304

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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)	1.62	4.68	-46.09	3	5	1	68	316.422	4	↓ MOL2 SDF SMILES Flexibase

36129082

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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)	1.48	4.61	-45.75	3	5	1	68	298.432	4	↓ MOL2 SDF SMILES Flexibase

36129083

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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	4.1	-43.22	3	5	1	68	298.432	4	↓ MOL2 SDF SMILES Flexibase

36129084

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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)	1.50	4.76	-43.31	3	5	1	68	312.459	4	↓ MOL2 SDF SMILES Flexibase

36129086

Analogs

44686510
44686513

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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	3.94	-42.33	3	5	1	68	316.422	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4163
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 = 4163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4163&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": "4163"        

    });
</script>

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