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ZINC Item

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40332953

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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)	0.84	6.07	-41.18	3	4	1	51	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.69	-9.23	2	4	0	50	279.771	2	↓ MOL2 SDF SMILES Flexibase

40332954

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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)	1.25	6.23	-39.95	3	4	1	51	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.85	-5.8	2	4	0	50	279.771	2	↓ MOL2 SDF SMILES Flexibase

40332955

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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)	0.84	6.08	-41.14	3	4	1	51	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.7	-9.57	2	4	0	50	279.771	2	↓ MOL2 SDF SMILES Flexibase

40332956

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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)	1.25	6.25	-38.27	3	4	1	51	280.779	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.06	-5.55	2	4	0	50	279.771	2	↓ MOL2 SDF SMILES Flexibase

40332957

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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	4.93	-41.48	3	5	1	60	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	2.75	-8.75	2	5	0	59	275.352	3	↓ MOL2 SDF SMILES Flexibase

40332958

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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)	1.00	6.23	-39.48	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.04	-7.74	2	4	0	50	259.353	2	↓ MOL2 SDF SMILES Flexibase

40332960

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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)	1.00	6.49	-38.59	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.1	-6.76	2	4	0	50	259.353	2	↓ MOL2 SDF SMILES Flexibase

40332961

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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)	1.00	6.25	-39.6	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.06	-7.04	2	4	0	50	259.353	2	↓ MOL2 SDF SMILES Flexibase

40332962

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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)	0.74	5.6	-42.47	3	4	1	51	264.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.42	-7.41	2	4	0	50	263.316	2	↓ MOL2 SDF SMILES Flexibase

40332965

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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)	0.33	5.61	-44.01	3	4	1	51	264.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	3.24	-11.5	2	4	0	50	263.316	2	↓ MOL2 SDF SMILES Flexibase

40332972

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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)	1.11	6.31	-39.66	3	4	1	51	278.351	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	4.13	-6.88	2	4	0	50	277.343	2	↓ MOL2 SDF SMILES Flexibase

40332974

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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	4.99	-38.63	3	5	1	60	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	2.62	-7.28	2	5	0	59	275.352	3	↓ MOL2 SDF SMILES Flexibase

40332977

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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	6.21	-41.98	3	4	1	51	325.23	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.03	-6.91	2	4	0	50	324.222	2	↓ MOL2 SDF SMILES Flexibase

40332978

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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)	0.77	5.57	-42.15	3	5	1	60	276.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.77	2.85	-11.13	2	5	0	59	275.352	3	↓ MOL2 SDF SMILES Flexibase

40332981

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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)	-0.35	3.62	-38.69	5	5	1	77	261.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	1.43	-7.44	4	5	0	76	260.341	2	↓ MOL2 SDF SMILES Flexibase

40332982

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.76	3.38	-41.08	5	5	1	77	261.349	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.76	1.01	-8.94	4	5	0	76	260.341	2	↓ MOL2 SDF SMILES Flexibase

40332985

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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)	1.86	6.55	-44.64	3	4	1	51	315.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.38	-7.59	2	4	0	50	314.216	2	↓ MOL2 SDF SMILES Flexibase

40332988

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	6.81	-40.38	3	5	1	54	289.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	4.63	-7.29	2	5	0	53	288.395	3	↓ MOL2 SDF SMILES Flexibase

40332991

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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)	0.27	6.74	-39.88	3	5	1	54	289.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	4.4	-8.08	2	5	0	53	288.395	3	↓ MOL2 SDF SMILES Flexibase

40332992

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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)	1.00	5.85	-41.26	3	5	1	60	290.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	3.67	-8.45	2	5	0	59	289.379	4	↓ MOL2 SDF SMILES Flexibase

40332999

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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)	0.83	5.69	-44.55	3	4	1	51	282.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.33	-9.75	2	4	0	50	281.306	2	↓ MOL2 SDF SMILES Flexibase

53662461

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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)	0.12	6.44	-90.72	4	4	2	52	275.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	4.26	-49.37	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase

54415319

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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)	0.53	6.43	-47.44	3	7	1	97	291.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.23	-8.68	2	7	0	95	290.323	3	↓ MOL2 SDF SMILES Flexibase

54416409

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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	8.37	-47.85	1	6	1	71	294.306	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.19	-11.21	0	6	0	69	293.298	3	↓ MOL2 SDF SMILES Flexibase

57993923

Analogs

25468079
25520761

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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)	0.88	7.9	-53.2	1	9	1	98	366.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	5.52	-15.54	0	9	0	97	365.386	6	↓ MOL2 SDF SMILES Flexibase

62819848

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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	8.18	-38.16	2	4	1	37	288.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6	-6.54	1	4	0	36	287.407	4	↓ MOL2 SDF SMILES Flexibase

62822832

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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)	0.74	5.77	-40.57	3	4	1	51	264.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.4	-6.11	2	4	0	50	263.316	2	↓ MOL2 SDF SMILES Flexibase

63007081

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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)	0.83	5.7	-41.51	3	4	1	51	282.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	3.51	-6.53	2	4	0	50	281.306	2	↓ MOL2 SDF SMILES Flexibase

63007082

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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)	1.20	6.51	-41.67	2	4	1	37	296.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.32	-6.48	1	4	0	36	295.333	3	↓ MOL2 SDF SMILES Flexibase

63007951

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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)	0.59	5.52	-41.81	4	5	1	63	297.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.3	-7.45	3	5	0	62	296.321	3	↓ MOL2 SDF SMILES Flexibase

63011178

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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)	1.51	7.82	-44.74	1	3	1	25	285.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.65	-6.16	0	3	0	24	284.281	2	↓ MOL2 SDF SMILES Flexibase

70197540

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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	8.91	-47.63	1	6	1	71	310.761	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	6.54	-9.1	0	6	0	69	309.753	3	↓ MOL2 SDF SMILES Flexibase

49388468

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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)	2.85	9.26	-40.97	1	3	1	25	391.66	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.89	-6.23	0	3	0	24	390.652	2	↓ MOL2 SDF SMILES Flexibase

49388472

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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)	2.85	9.25	-38.72	1	3	1	25	391.66	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.89	-5.54	0	3	0	24	390.652	2	↓ MOL2 SDF SMILES Flexibase

49388546

Analogs

37038994
37038995
37826978
37834746

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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)	-0.02	4.41	-51.24	3	5	1	68	274.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	2.23	-11.3	2	5	0	67	273.336	3	↓ MOL2 SDF SMILES Flexibase

49388550

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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)	3.46	9.67	-40.24	1	3	1	25	426.105	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.48	-5.14	0	3	0	24	425.097	2	↓ MOL2 SDF SMILES Flexibase

49388553

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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)	2.98	9.36	-38.5	1	3	1	25	436.111	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	6.99	-5.42	0	3	0	24	435.103	2	↓ MOL2 SDF SMILES Flexibase

49388564

Analogs

34936317
34936390

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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	8.35	-47.86	1	6	1	71	276.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	6.16	-8.78	0	6	0	69	275.308	3	↓ MOL2 SDF SMILES Flexibase

49403066

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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	5.46	-38.16	2	4	1	45	281.763	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.03	-46.72	0	4	-1	47	279.747	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	3.27	-8.75	1	4	0	44	280.755	2	↓ MOL2 SDF SMILES Flexibase

49403072

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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)	2.60	6.91	-45.17	2	4	1	45	340.241	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.97	-49.67	0	4	-1	47	338.225	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	4.15	-9.7	1	4	0	44	339.233	2	↓ MOL2 SDF SMILES Flexibase

49403081

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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)	2.98	9.24	-44.34	1	3	1	25	436.111	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.06	-7.04	0	3	0	24	435.103	2	↓ MOL2 SDF SMILES Flexibase

49403087

Analogs

37038980
37038981

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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)	-0.04	4.42	-52.19	3	5	1	68	274.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	2.23	-18.18	2	5	0	67	273.336	3	↓ MOL2 SDF SMILES Flexibase

49403103

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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)	2.44	5.84	-42.42	2	4	1	45	326.214	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.45	-47.76	0	4	-1	47	324.198	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	3.62	-8.56	1	4	0	44	325.206	2	↓ MOL2 SDF SMILES Flexibase

49403115

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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)	1.07	9.17	-49.02	1	6	1	71	276.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.81	-17.62	0	6	0	69	275.308	3	↓ MOL2 SDF SMILES Flexibase

49403137

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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)	2.24	6.88	-43.46	2	4	1	45	275.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	4.67	-10.36	1	4	0	44	274.364	2	↓ MOL2 SDF SMILES Flexibase

37826970

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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)	0.74	5.79	-38.75	3	4	1	51	264.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.6	-5.95	2	4	0	50	263.316	2	↓ MOL2 SDF SMILES Flexibase

37826978

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49388546

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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)	0.35	5.67	-100.87	4	4	2	52	261.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.08	-8.06	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	3.49	-56.36	3	4	1	51	260.361	3	↓ MOL2 SDF SMILES Flexibase

37826979

Analogs

22161998
36170455
20193074

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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	5.5	-40.92	3	4	1	51	246.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	3.31	-8.49	2	4	0	50	245.326	2	↓ MOL2 SDF SMILES Flexibase

37826980

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3620415

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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)	0.24	5.51	-40.81	3	4	1	51	246.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.32	-8.76	2	4	0	50	245.326	2	↓ MOL2 SDF SMILES Flexibase

37826994

Analogs

22170951
36170439
20194731

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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	6.27	-40.96	3	4	1	51	260.361	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.08	-8.42	2	4	0	50	259.353	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14884
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 = 14884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14884&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": "14884"        

    });
</script>

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