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ZINC Item

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52812581

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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	5.84	-24.45	3	3	1	43	192.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	5.37	-4.97	2	3	0	42	191.278	3	↓ MOL2 SDF SMILES Flexibase

52812586

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.99	-24.65	3	3	1	43	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.52	-5.44	2	3	0	42	177.251	2	↓ MOL2 SDF SMILES Flexibase

52812603

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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)	2.41	6.45	-24.08	3	3	1	43	206.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.98	-5.57	2	3	0	42	205.305	4	↓ MOL2 SDF SMILES Flexibase

52812842

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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)	2.33	7.22	-6.03	1	5	0	71	221.26	3	↓ MOL2 SDF SMILES Flexibase

52812843

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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)	2.33	7.22	-6.03	1	5	0	71	221.26	3	↓ MOL2 SDF SMILES Flexibase

52812920

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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	6.71	-6.06	1	5	0	71	207.233	3	↓ MOL2 SDF SMILES Flexibase

52812921

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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	6.58	-6.15	1	5	0	71	207.233	3	↓ MOL2 SDF SMILES Flexibase

52812922

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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	6.58	-6.18	1	5	0	71	207.233	3	↓ MOL2 SDF SMILES Flexibase

52812923

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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	6.71	-6.05	1	5	0	71	207.233	3	↓ MOL2 SDF SMILES Flexibase

52812979

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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)	0.91	3.46	-55.01	4	6	1	98	209.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.11	-5.88	3	6	0	97	208.221	3	↓ MOL2 SDF SMILES Flexibase

52812980

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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)	0.91	3.24	-52.09	4	6	1	98	209.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.93	-6.96	3	6	0	97	208.221	3	↓ MOL2 SDF SMILES Flexibase

52812981

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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)	0.91	3.24	-52.04	4	6	1	98	209.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	2.92	-7.44	3	6	0	97	208.221	3	↓ MOL2 SDF SMILES Flexibase

52812982

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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)	0.91	3.46	-55.16	4	6	1	98	209.229	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.16	-6.77	3	6	0	97	208.221	3	↓ MOL2 SDF SMILES Flexibase

52813066

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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)	2.97	7.23	-24.28	3	3	1	43	220.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.76	-5.49	2	3	0	42	219.332	5	↓ MOL2 SDF SMILES Flexibase

52813080

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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)	1.52	5.16	-25.26	3	4	1	53	222.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.22	-6.06	2	4	0	51	221.304	5	↓ MOL2 SDF SMILES Flexibase

52813192

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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	4.63	-6.66	1	6	0	82	237.259	5	↓ MOL2 SDF SMILES Flexibase

52813285

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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)	0.90	2.75	-25.91	4	4	1	64	208.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.82	-6.46	3	4	0	62	207.277	4	↓ MOL2 SDF SMILES Flexibase

52813294

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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)	0.99	6.33	-35.44	3	4	1	67	217.296	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	5.64	-7.94	2	4	0	66	216.288	4	↓ MOL2 SDF SMILES Flexibase

52813298

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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)	2.66	6.87	-23.74	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	6.77	-24.18	3	3	1	43	220.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	6.35	-5.1	2	3	0	42	219.332	4	↓ MOL2 SDF SMILES Flexibase

52813337

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.93	-7.12	2	3	0	42	245.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	6.07	-26.88	3	3	1	43	246.256	4	↓ MOL2 SDF SMILES Flexibase

52813439

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Popular Name: ethyl ethyl

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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	9.41	-11.19	0	7	0	88	279.296	7	↓ MOL2 SDF SMILES Flexibase

52813441

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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	4.75	-24.69	4	3	1	52	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.42	-4.79	3	3	0	51	191.278	2	↓ MOL2 SDF SMILES Flexibase

52813442

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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	4.75	-24.7	4	3	1	52	192.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.42	-4.79	3	3	0	51	191.278	2	↓ MOL2 SDF SMILES Flexibase

52813571

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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)	1.90	4.26	-24.79	4	3	1	52	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.91	-4.78	3	3	0	51	177.251	2	↓ MOL2 SDF SMILES Flexibase

52813572

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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)	1.90	4.1	-24.65	4	3	1	52	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.76	-4.84	3	3	0	51	177.251	2	↓ MOL2 SDF SMILES Flexibase

52813573

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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)	1.90	4.1	-24.62	4	3	1	52	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.76	-4.82	3	3	0	51	177.251	2	↓ MOL2 SDF SMILES Flexibase

52813574

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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)	1.90	4.26	-24.78	4	3	1	52	178.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	3.91	-4.79	3	3	0	51	177.251	2	↓ MOL2 SDF SMILES Flexibase

37066704

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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)	2.28	4.06	-4.19	3	4	0	60	221.304	4	↓ MOL2 SDF SMILES Flexibase

37066705

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	2.94	-4.86	3	4	0	60	221.304	5	↓ MOL2 SDF SMILES Flexibase

37066707

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	2.25	-5.07	3	4	0	60	207.277	5	↓ MOL2 SDF SMILES Flexibase

37066708

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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)	1.83	2.37	-4.89	3	4	0	60	207.277	4	↓ MOL2 SDF SMILES Flexibase

37066709

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	1.45	-5.17	3	4	0	60	193.25	4	↓ MOL2 SDF SMILES Flexibase

37066710

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	0.51	-5.3	3	4	0	60	179.223	3	↓ MOL2 SDF SMILES Flexibase

37079254

Analogs

42477984
43395595
12370280
34689287

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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	4.7	-45.22	3	3	1	44	192.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	5.18	-96.76	4	3	2	45	193.294	4	↓ MOL2 SDF SMILES Flexibase

37079255

Analogs

42477982

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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)	1.07	4.58	-45.85	3	3	1	44	192.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.18	-4.41	2	3	0	42	191.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5	-100.89	4	3	2	45	193.294	4	↓ MOL2 SDF SMILES Flexibase

37079257

Analogs

42477980
19230033
12370425
19504382

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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	4.6	-48.56	3	3	1	44	192.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.21	-4.72	2	3	0	42	191.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.64	-25.79	3	3	1	43	192.286	4	↓ MOL2 SDF SMILES Flexibase

37079467

Analogs

42450615

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	6.02	-3.88	2	4	0	51	249.358	5	↓ MOL2 SDF SMILES Flexibase

37079496

Analogs

42450613

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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)	2.84	5.6	-4.99	2	4	0	51	249.358	6	↓ MOL2 SDF SMILES Flexibase

37079498

Analogs

42450609

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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)	2.59	4.9	-5.15	2	4	0	51	235.331	6	↓ MOL2 SDF SMILES Flexibase

37079499

Analogs

42450607

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	5.02	-5.06	2	4	0	51	235.331	5	↓ MOL2 SDF SMILES Flexibase

37079500

Analogs

42450605

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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)	2.09	4.11	-5.33	2	4	0	51	221.304	5	↓ MOL2 SDF SMILES Flexibase

37079501

Analogs

42450603

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	3.17	-5.43	2	4	0	51	207.277	4	↓ MOL2 SDF SMILES Flexibase

37079517

Analogs

2555855
19850175

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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)	1.32	5.25	-25.73	3	3	1	43	178.259	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	4.53	-5.61	2	3	0	42	177.251	3	↓ MOL2 SDF SMILES Flexibase

37079521

Analogs

11568740
18217800

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	4.84	-24.47	3	3	1	43	178.259	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.45	-5.06	2	3	0	42	177.251	3	↓ MOL2 SDF SMILES Flexibase

37080039

Analogs

42766827
42766861
42766897
19479938
19514252

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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)	0.20	3.42	-6.9	3	5	0	75	220.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	3.84	-32.57	4	5	1	76	221.284	4	↓ MOL2 SDF SMILES Flexibase

37080040

Analogs

42766839
42766908
43399509
43399575
43400025

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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)	0.15	3.79	-7.24	3	5	0	75	220.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	4.63	-33.3	4	5	1	76	221.284	4	↓ MOL2 SDF SMILES Flexibase

37080056

Analogs

42766831
42767560
42767613

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	4.91	-90.35	5	4	2	69	206.293	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	4.93	-30.64	4	4	1	67	205.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	4.48	-35.73	4	4	1	68	205.285	4	↓ MOL2 SDF SMILES Flexibase

37080057

Analogs

42767557
42767610
19514252

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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	4.43	-32.98	4	4	1	68	205.285	4	↓ MOL2 SDF SMILES Flexibase

37080058

Analogs

42767563
43401056
43401058
43401072
43401074

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	4.48	-33.42	4	4	1	68	205.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	5.02	-7.31	3	4	0	66	204.277	4	↓ MOL2 SDF SMILES Flexibase

37080181

Analogs

42780580

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.59	6.96	-5.18	0	3	0	40	187.246	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22468
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 = 22468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22468&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": "22468"        

    });
</script>

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