ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637278

Analogs

36637705
12140782

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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)	6.05	15.7	-52.02	1	4	1	38	430.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	13.24	-11.17	0	4	0	36	429.589	7	↓ MOL2 SDF SMILES Flexibase

36637313

Analogs

36637762
36637774
10461118

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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)	6.03	15.26	-53.89	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.03	12.72	-12.52	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637323

Analogs

9603856
17287610

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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)	5.76	15.01	-53.54	1	4	1	38	434.56	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.76	12.51	-10.36	0	4	0	36	433.552	7	↓ MOL2 SDF SMILES Flexibase

36637343

Analogs

36637333

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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)	6.28	15.46	-52.9	1	4	1	38	451.015	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.28	12.95	-10.06	0	4	0	36	450.007	7	↓ MOL2 SDF SMILES Flexibase

36637363

Analogs

36637355

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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)	6.41	15.55	-52.87	1	4	1	38	495.466	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.41	13.05	-9.98	0	4	0	36	494.458	7	↓ MOL2 SDF SMILES Flexibase

36637390

Analogs

36637372

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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)	6.51	16.35	-52.28	1	4	1	38	444.624	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.51	14	-10.85	0	4	0	36	443.616	8	↓ MOL2 SDF SMILES Flexibase

36637416

Analogs

9603912
17287576

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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)	6.02	15.79	-60.86	1	4	1	38	430.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.02	13.46	-15.12	0	4	0	36	429.589	7	↓ MOL2 SDF SMILES Flexibase

36637451

Analogs

36638003
12140863
10065813

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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)	6.01	15.42	-63.91	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.01	12.86	-20.5	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637467

Analogs

36638028
9151870

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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)	5.74	15.01	-50.19	1	4	1	38	434.56	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.74	12.51	-13.84	0	4	0	36	433.552	7	↓ MOL2 SDF SMILES Flexibase

36637485

Analogs

36638082
36637476
17287593

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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)	6.25	15.46	-50.06	1	4	1	38	451.015	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.25	12.97	-12.47	0	4	0	36	450.007	7	↓ MOL2 SDF SMILES Flexibase

36637589

Analogs

36638196
36637577
12140896

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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)	6.42	16.33	-60.89	1	4	1	38	444.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	14.01	-15.17	0	4	0	36	443.616	7	↓ MOL2 SDF SMILES Flexibase

36637622

Analogs

36637606

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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)	6.42	16.58	-59.52	1	4	1	38	444.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	14.11	-14.79	0	4	0	36	443.616	7	↓ MOL2 SDF SMILES Flexibase

36637652

Analogs

36637637

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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)	6.42	16.35	-51.56	1	4	1	38	444.624	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	13.8	-12.64	0	4	0	36	443.616	7	↓ MOL2 SDF SMILES Flexibase

36637675

Analogs

36640442
36640468
36640470
10066235

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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)	6.03	14.97	-51.43	1	5	1	47	460.623	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.03	12.52	-14.02	0	5	0	46	459.615	8	↓ MOL2 SDF SMILES Flexibase

36637695

Analogs

36640554
12140832
17287565

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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)	5.85	15.08	-49.75	1	4	1	38	452.55	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.85	12.7	-8.76	0	4	0	36	451.542	7	↓ MOL2 SDF SMILES Flexibase

36637724

Analogs

12140782
36637705

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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)	6.80	17.01	-48.95	1	4	1	38	458.651	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.80	14.64	-10.66	0	4	0	36	457.643	9	↓ MOL2 SDF SMILES Flexibase

36637751

Analogs

10461079
10066407

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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)	6.41	15.7	-49.74	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.41	13.61	-11.66	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36637774

Analogs

36637313
10461118

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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)	6.78	16.57	-50.99	1	5	1	47	488.677	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	14.2	-10.97	0	5	0	46	487.669	11	↓ MOL2 SDF SMILES Flexibase

36637803

Analogs

9603856
17287610

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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)	6.51	16.43	-50.23	1	4	1	38	462.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.51	14.39	-9.28	0	4	0	36	461.606	9	↓ MOL2 SDF SMILES Flexibase

36637841

Analogs

36637333

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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)	7.03	16.93	-48.3	1	4	1	38	479.069	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.03	14.84	-9.09	0	4	0	36	478.061	9	↓ MOL2 SDF SMILES Flexibase

36637877

Analogs

36637355

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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)	7.16	17.03	-48.26	1	4	1	38	523.52	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.16	14.93	-8.91	0	4	0	36	522.512	9	↓ MOL2 SDF SMILES Flexibase

36637926

Analogs

36637372

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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)	7.26	17.8	-47.9	1	4	1	38	472.678	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.26	15.69	-10.53	0	4	0	36	471.67	10	↓ MOL2 SDF SMILES Flexibase

36637961

Analogs

9603912
17287576

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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)	6.77	16.57	-35.52	1	4	1	38	458.651	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.77	14.91	-14.74	0	4	0	36	457.643	9	↓ MOL2 SDF SMILES Flexibase

36637990

Analogs

10065796
12140816

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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)	6.38	15.9	-61.17	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.38	13.48	-19.09	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36638044

Analogs

9151870
36638028

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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)	6.49	16.41	-47.2	1	4	1	38	462.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.49	14.22	-12.5	0	4	0	36	461.606	9	↓ MOL2 SDF SMILES Flexibase

36638082

Analogs

36637485
17287593

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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)	7.00	16.87	-46.94	1	4	1	38	479.069	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.00	14.52	-11.92	0	4	0	36	478.061	9	↓ MOL2 SDF SMILES Flexibase

36638133

Analogs

36638157
36637503
36637518
36637522
36637542

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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)	6.00	15.56	-51.72	1	6	1	56	504.676	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	13.53	-12.03	0	6	0	55	503.668	11	↓ MOL2 SDF SMILES Flexibase

36638172

Analogs

10066109
9604075

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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)	6.41	15.91	-59.39	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.41	13.8	-16.75	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36640341

Analogs

36637606

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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)	7.17	17.98	-56.65	1	4	1	38	472.678	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.17	15.56	-14.41	0	4	0	36	471.67	9	↓ MOL2 SDF SMILES Flexibase

36640408

Analogs

36637637

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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)	7.17	17.72	-47.25	1	4	1	38	472.678	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.17	15.62	-11.59	0	4	0	36	471.67	9	↓ MOL2 SDF SMILES Flexibase

36640468

Analogs

36637675
10066235

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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)	6.78	16.3	-48.31	1	5	1	47	488.677	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	13.93	-13.44	0	5	0	46	487.669	10	↓ MOL2 SDF SMILES Flexibase

36640510

Analogs

10066308
10066280

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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)	6.39	14.9	-50.94	1	6	1	56	504.676	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.39	12.87	-16.01	0	6	0	55	503.668	11	↓ MOL2 SDF SMILES Flexibase

36640554

Analogs

36637695
12140832

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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)	6.60	16.5	-46.65	1	4	1	38	480.604	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.60	14.13	-8.33	0	4	0	36	479.596	9	↓ MOL2 SDF SMILES Flexibase

36643224

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)	5.92	15.15	-55.68	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643268

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17315709

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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)	6.30	16.07	-55.14	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase

36643314

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36643299

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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)	6.55	16.38	-53.9	1	4	1	38	465.042	8	↓ MOL2 SDF SMILES Flexibase

36643345

Analogs

36706043
12140949
9151889

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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)	6.68	16.47	-53.84	1	4	1	38	509.493	8	↓ MOL2 SDF SMILES Flexibase

36643378

Analogs

22664374

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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)	6.78	17.29	-53.21	1	4	1	38	458.651	9	↓ MOL2 SDF SMILES Flexibase

36643457

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17315796

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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)	6.28	16.26	-65.31	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase

36643514

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36643484

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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)	6.52	16.32	-51.64	1	4	1	38	465.042	8	↓ MOL2 SDF SMILES Flexibase

36643585

Analogs

10068315

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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)	5.51	15.07	-56.23	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase

36643625

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36643610
10068384

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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)	5.92	15.29	-65.84	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643654

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36643637

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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)	6.69	17.29	-61.1	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase

36643696

Analogs

36643676

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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)	6.69	17.39	-60.65	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase

36643736

Analogs

36643715

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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)	6.69	17.17	-53.08	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase

36643764

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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)	6.30	15.81	-53.29	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase

36643782

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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)	5.91	14.41	-56.36	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase

36643799

Analogs

36643788

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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)	6.12	15.99	-51.03	1	4	1	38	466.577	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102907
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 = 102907 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102907&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": "102907"        

    });
</script>

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