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ZINC Item

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52334071

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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)	4.26	9.67	-52	2	4	1	62	299.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	8.61	-4.96	1	4	0	58	298.333	5	↓ MOL2 SDF SMILES Flexibase

52334001

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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)	2.93	5.76	-50.09	4	3	1	60	261.389	5	↓ MOL2 SDF SMILES Flexibase

52333998

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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)	2.93	5.68	-50.33	4	3	1	60	261.389	5	↓ MOL2 SDF SMILES Flexibase

52333991

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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)	4.41	9.95	-46.16	2	2	1	40	257.401	4	↓ MOL2 SDF SMILES Flexibase

52333987

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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)	4.41	9.92	-45.97	2	2	1	40	257.401	4	↓ MOL2 SDF SMILES Flexibase

52333984

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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)	4.41	9.91	-45.89	2	2	1	40	257.401	4	↓ MOL2 SDF SMILES Flexibase

52333981

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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)	4.41	9.89	-46.75	2	2	1	40	257.401	4	↓ MOL2 SDF SMILES Flexibase

35016596

Analogs

35016598
37119094
37119095

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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)	5.25	10.49	-42.55	2	1	1	17	264.408	5	↓ MOL2 SDF SMILES Flexibase

35016598

Analogs

37119094
37119095
35016596

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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)	5.25	10.47	-42.15	2	1	1	17	264.408	5	↓ MOL2 SDF SMILES Flexibase

35366638

Analogs

43455383
43455385

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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)	1.84	5.15	-39.11	5	4	1	74	276.404	6	↓ MOL2 SDF SMILES Flexibase

35366774

Analogs

43455387
43455388

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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	5.15	-39.55	5	4	1	74	276.404	6	↓ MOL2 SDF SMILES Flexibase

35366910

Analogs

43455390
43455392

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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)	2.20	5.34	-38.48	5	4	1	74	276.404	6	↓ MOL2 SDF SMILES Flexibase

35368276

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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)	4.35	9.78	-46.75	2	4	1	62	283.779	5	↓ MOL2 SDF SMILES Flexibase

35625564

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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)	5.23	10.77	-40.61	2	1	1	17	301.281	5	↓ MOL2 SDF SMILES Flexibase

35625566

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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)	5.23	10.83	-40.61	2	1	1	17	301.281	5	↓ MOL2 SDF SMILES Flexibase

35628737

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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)	4.43	7.83	-117.43	4	3	2	41	292.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	6.78	-32.93	3	3	1	37	291.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	5.72	-34.63	3	3	1	40	291.459	5	↓ MOL2 SDF SMILES Flexibase

35628738

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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)	4.43	7.81	-118.27	4	3	2	41	292.467	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	6.81	-34.29	3	3	1	37	291.459	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	5.85	-35.99	3	3	1	40	291.459	5	↓ MOL2 SDF SMILES Flexibase

35629051

Analogs

42858106
42858110
42858113
42858115

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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)	4.71	7.14	-39.05	3	2	1	37	248.39	4	↓ MOL2 SDF SMILES Flexibase

35629052

Analogs

42858106
42858110
42858113
42858115

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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)	4.71	7.17	-40.37	3	2	1	37	248.39	4	↓ MOL2 SDF SMILES Flexibase

20122798

Analogs

42829226
42829229
42829232
42829235
42829253

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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)	3.43	7.79	-47.64	2	3	1	35	264.389	6	↓ MOL2 SDF SMILES Flexibase

20128591

Analogs

21030459
43454562
43454564
43454565
43454567

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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)	3.54	10.63	-114.59	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	8.46	-39.52	2	2	1	20	261.433	6	↓ MOL2 SDF SMILES Flexibase

19990433

Analogs

21801245
21801250
21806926
21806929
36664827

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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)	4.43	8.03	-118.71	4	3	2	41	292.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	6.74	-38.83	2	3	0	43	290.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	6.8	-34.36	3	3	1	37	291.459	5	↓ MOL2 SDF SMILES Flexibase

19990437

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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)	4.43	8.09	-111.04	4	3	2	41	292.467	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	6.49	-39.44	2	3	0	43	290.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	5.69	-33.38	3	3	1	40	291.459	5	↓ MOL2 SDF SMILES Flexibase

19992120

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)	4.89	11.34	-122.71	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	10.11	-32.13	2	2	1	16	289.487	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.26	-35.77	2	2	1	20	289.487	5	↓ MOL2 SDF SMILES Flexibase

19992123

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)	4.89	11.35	-114.12	3	2	2	21	290.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	8.95	-33.79	2	2	1	20	289.487	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	10.03	-32.51	2	2	1	16	289.487	5	↓ MOL2 SDF SMILES Flexibase

19993073

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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)	4.34	11.2	-118.69	3	2	2	21	310.913	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	11.05	-33.43	2	2	1	16	309.905	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	8.81	-37.41	2	2	1	20	309.905	6	↓ MOL2 SDF SMILES Flexibase

19993076

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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)	4.34	11.32	-117.76	3	2	2	21	310.913	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	8.92	-35.29	2	2	1	20	309.905	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	10.96	-34.77	2	2	1	16	309.905	6	↓ MOL2 SDF SMILES Flexibase

19995098

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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)	4.98	11.57	-120.67	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	10.2	-30.92	2	2	1	16	289.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.48	-35.48	2	2	1	20	289.487	6	↓ MOL2 SDF SMILES Flexibase

19995102

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)	4.98	11.6	-120.71	3	2	2	21	290.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.58	-35.45	2	2	1	20	289.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	10.32	-31.5	2	2	1	16	289.487	6	↓ MOL2 SDF SMILES Flexibase

20005046

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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)	4.18	8.94	-33.6	2	2	1	16	279.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.16	-36.17	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

20005049

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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)	4.18	8.98	-34.61	2	2	1	16	279.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.26	-36.23	2	2	1	20	279.423	5	↓ MOL2 SDF SMILES Flexibase

11999005

Analogs

11999008

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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)	3.49	-1.16	-91.28	4	5	2	60	380.573	11	↓ MOL2 SDF SMILES Flexibase

11999008

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11999005

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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)	3.49	-0.99	-91.16	4	5	2	60	380.573	11	↓ MOL2 SDF SMILES Flexibase

53884258

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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)	2.25	4.67	-32.42	3	3	1	45	264.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	2.65	-4.38	2	3	0	44	263.381	6	↓ MOL2 SDF SMILES Flexibase

53884260

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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)	2.25	4.57	-31.87	3	3	1	45	264.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	2.93	-3.94	2	3	0	44	263.381	6	↓ MOL2 SDF SMILES Flexibase

53884262

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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)	2.25	5.28	-34.97	3	3	1	45	278.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	3.79	-4.9	2	3	0	44	277.408	6	↓ MOL2 SDF SMILES Flexibase

53884264

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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)	2.25	5.09	-34.81	3	3	1	45	278.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	3.23	-4.35	2	3	0	44	277.408	6	↓ MOL2 SDF SMILES Flexibase

53884265

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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)	2.25	5.76	-30.85	3	3	1	45	278.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.39	-3.58	2	3	0	44	277.408	6	↓ MOL2 SDF SMILES Flexibase

53884267

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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)	2.25	5.46	-31.9	3	3	1	45	278.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	3.06	-4.04	2	3	0	44	277.408	6	↓ MOL2 SDF SMILES Flexibase

53884269

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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)	2.94	5.98	-34.85	3	3	1	45	292.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.11	-4.3	2	3	0	44	291.435	7	↓ MOL2 SDF SMILES Flexibase

53884271

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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)	2.94	6.07	-31.49	3	3	1	45	292.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	3.67	-3.97	2	3	0	44	291.435	7	↓ MOL2 SDF SMILES Flexibase

53884273

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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)	2.94	6.34	-32.06	3	3	1	45	292.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	3.93	-4.12	2	3	0	44	291.435	7	↓ MOL2 SDF SMILES Flexibase

53884275

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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)	2.94	5.59	-37.56	3	3	1	45	292.443	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	3.95	-3.94	2	3	0	44	291.435	7	↓ MOL2 SDF SMILES Flexibase

53885378

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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)	3.53	7.76	-38.48	2	2	1	25	268.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.73	-3.47	1	2	0	23	267.8	4	↓ MOL2 SDF SMILES Flexibase

53885380

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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)	3.53	7.63	-36.62	2	2	1	25	268.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	5.64	-3.12	1	2	0	23	267.8	4	↓ MOL2 SDF SMILES Flexibase

53885384

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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)	3.54	8.39	-38.46	2	2	1	25	282.835	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.33	-2.53	1	2	0	23	281.827	4	↓ MOL2 SDF SMILES Flexibase

53885386

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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)	3.54	8.16	-38.78	2	2	1	25	282.835	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.13	-3.37	1	2	0	23	281.827	4	↓ MOL2 SDF SMILES Flexibase

53885388

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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)	3.54	8.84	-35.03	2	2	1	25	282.835	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.31	-2.89	1	2	0	23	281.827	4	↓ MOL2 SDF SMILES Flexibase

53885390

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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)	3.54	8.61	-35.03	2	2	1	25	282.835	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	7.09	-2.91	1	2	0	23	281.827	4	↓ MOL2 SDF SMILES Flexibase

53923233

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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)	2.94	6.54	-38.37	2	3	1	34	264.389	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14736
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 = 14736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14736&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": "14736"        

    });
</script>

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