ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36637269

Analogs

36637370
36637702
36637896

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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)	5.88	14.65	-50.99	1	4	1	38	416.57	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	12.12	-11.36	0	4	0	36	415.562	6	↓ MOL2 SDF SMILES Flexibase

36637303

Analogs

36637759
5115135
5121830

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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)	5.86	14.11	-53.55	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	11.75	-10.62	0	5	0	46	445.588	8	↓ MOL2 SDF SMILES Flexibase

36637317

Analogs

5115201
5121849

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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)	5.60	14.06	-52.61	1	4	1	38	420.533	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.60	11.47	-9.44	0	4	0	36	419.525	6	↓ MOL2 SDF SMILES Flexibase

36637332

Analogs

36637348
5115291
5121881

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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)	6.11	14.51	-51.97	1	4	1	38	436.988	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.11	12.03	-8.25	0	4	0	36	435.98	6	↓ MOL2 SDF SMILES Flexibase

36637353

Analogs

36637364
10066575
5115340

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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)	6.24	14.6	-51.97	1	4	1	38	481.439	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.24	12.12	-8.13	0	4	0	36	480.431	6	↓ MOL2 SDF SMILES Flexibase

36637370

Analogs

36637395
5115351
10066606

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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)	6.35	15.31	-51.43	1	4	1	38	430.597	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	12.89	-11.01	0	4	0	36	429.589	7	↓ MOL2 SDF SMILES Flexibase

36637408

Analogs

36637605
5121916
5115421

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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)	5.86	14.88	-58.72	1	4	1	38	416.57	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	12.31	-15.04	0	4	0	36	415.562	6	↓ MOL2 SDF SMILES Flexibase

36637441

Analogs

36638000
5115586
5121985

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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)	5.84	14.38	-62.64	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	11.91	-18.39	0	5	0	46	445.588	8	↓ MOL2 SDF SMILES Flexibase

36637458

Analogs

5115645
5122006

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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)	5.57	13.99	-49.45	1	4	1	38	420.533	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	11.47	-12.93	0	4	0	36	419.525	6	↓ MOL2 SDF SMILES Flexibase

36637475

Analogs

5121412
5122040

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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)	6.09	14.52	-49.44	1	4	1	38	436.988	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	12.03	-10.42	0	4	0	36	435.98	6	↓ MOL2 SDF SMILES Flexibase

36637576

Analogs

36638185
5121543
5122109

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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)	6.26	15.28	-59.89	1	4	1	38	430.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	12.96	-14.24	0	4	0	36	429.589	6	↓ MOL2 SDF SMILES Flexibase

36637605

Analogs

36637942
36638225
36637408

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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)	6.26	15.39	-59.46	1	4	1	38	430.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	12.96	-14.71	0	4	0	36	429.589	6	↓ MOL2 SDF SMILES Flexibase

36637636

Analogs

5121624
5122152

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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)	6.26	15.3	-50.66	1	4	1	38	430.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	12.77	-11.64	0	4	0	36	429.589	6	↓ MOL2 SDF SMILES Flexibase

36637666

Analogs

36640436
5121669
5122172

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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)	5.86	13.94	-50.4	1	5	1	47	446.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.86	11.48	-13.28	0	5	0	46	445.588	7	↓ MOL2 SDF SMILES Flexibase

36637686

Analogs

36640520
5121728
5122203

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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)	5.69	14.13	-49.31	1	4	1	38	438.523	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.69	11.66	-8.1	0	4	0	36	437.515	6	↓ MOL2 SDF SMILES Flexibase

36637702

Analogs

36637269

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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)	6.63	16.03	-46.42	1	4	1	38	444.624	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.63	13.92	-10.73	0	4	0	36	443.616	8	↓ MOL2 SDF SMILES Flexibase

36637741

Analogs

10461013

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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)	6.24	14.58	-50.08	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.24	12.56	-11.17	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36637759

Analogs

36637303
5115135

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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)	6.62	15.51	-50.04	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.62	13.16	-10.18	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36637784

Analogs

5115201
5121849

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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)	6.35	15.37	-49.4	1	4	1	38	448.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.35	13.01	-8.17	0	4	0	36	447.579	8	↓ MOL2 SDF SMILES Flexibase

36637818

Analogs

5115291
5121881

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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)	6.86	15.89	-47.06	1	4	1	38	465.042	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.86	13.46	-7.87	0	4	0	36	464.034	8	↓ MOL2 SDF SMILES Flexibase

36637855

Analogs

10066575
5115340

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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)	6.99	15.92	-48.66	1	4	1	38	509.493	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.99	13.55	-7.7	0	4	0	36	508.485	8	↓ MOL2 SDF SMILES Flexibase

36637896

Analogs

5115351
10066606

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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)	7.10	16.23	-44.28	1	4	1	38	458.651	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.10	14.23	-10.68	0	4	0	36	457.643	9	↓ MOL2 SDF SMILES Flexibase

36637942

Analogs

5121916
5115421

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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)	6.61	16.29	-53.69	1	4	1	38	444.624	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	13.83	-14.44	0	4	0	36	443.616	8	↓ MOL2 SDF SMILES Flexibase

36637980

Analogs

10065766
5115504

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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)	6.22	14.86	-57.76	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	12.76	-18.35	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36638000

Analogs

36637441
5115586

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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)	6.59	15.75	-59.86	1	5	1	47	474.65	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.59	13.32	-18.05	0	5	0	46	473.642	10	↓ MOL2 SDF SMILES Flexibase

36638026

Analogs

5115645
5122006

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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)	6.32	15.36	-46.42	1	4	1	38	448.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.32	13.04	-12.38	0	4	0	36	447.579	8	↓ MOL2 SDF SMILES Flexibase

36638060

Analogs

5121412
5122040

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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)	6.84	15.81	-46.21	1	4	1	38	465.042	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.84	13.63	-10.38	0	4	0	36	464.034	8	↓ MOL2 SDF SMILES Flexibase

36638116

Analogs

36638117
36638120
36638124
36638127
36638155

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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)	5.83	14.58	-49.34	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.83	12.15	-10.78	0	6	0	55	489.641	10	↓ MOL2 SDF SMILES Flexibase

36638162

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)	6.24	14.85	-57.9	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.24	12.38	-15.91	0	5	0	46	459.615	9	↓ MOL2 SDF SMILES Flexibase

36638185

Analogs

36637576
5121543

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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)	7.01	16.82	-55.86	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.01	14.36	-13.86	0	4	0	36	457.643	8	↓ MOL2 SDF SMILES Flexibase

36638225

Analogs

36637605

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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)	7.01	16.94	-53.47	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.01	14.83	-13.86	0	4	0	36	457.643	8	↓ MOL2 SDF SMILES Flexibase

36640371

Analogs

5121624
5122152

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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)	7.01	16.61	-47.62	1	4	1	38	458.651	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.01	14.24	-10.11	0	4	0	36	457.643	8	↓ MOL2 SDF SMILES Flexibase

36640436

Analogs

36637666
5121669

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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)	6.62	15.23	-47.29	1	5	1	47	474.65	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.62	13.22	-13.78	0	5	0	46	473.642	9	↓ MOL2 SDF SMILES Flexibase

36640495

Analogs

10066273
5121704

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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)	6.23	13.92	-48.45	1	6	1	56	490.649	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	11.49	-14.34	0	6	0	55	489.641	10	↓ MOL2 SDF SMILES Flexibase

36640520

Analogs

36637686
5121728

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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)	6.44	15.52	-44.54	1	4	1	38	466.577	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.44	13.42	-8.66	0	4	0	36	465.569	8	↓ MOL2 SDF SMILES Flexibase

36643151

Analogs

36643168
4359511
5122222

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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)	6.15	15.46	-52.26	1	4	1	38	430.597	7	↓ MOL2 SDF SMILES Flexibase

36643185

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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	14.09	-54.67	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase

36643257

Analogs

5122243

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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)	6.13	15.06	-54.17	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643277

Analogs

4359563

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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)	5.87	14.88	-53.47	1	4	1	38	434.56	7	↓ MOL2 SDF SMILES Flexibase

36643296

Analogs

36643315
36706013
4359639
4359644

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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	15.32	-52.95	1	4	1	38	451.015	7	↓ MOL2 SDF SMILES Flexibase

36643325

Analogs

36643326
36643327
9151889
10067728

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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)	6.51	15.41	-52.73	1	4	1	38	495.466	7	↓ MOL2 SDF SMILES Flexibase

36643354

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5122300
4359664

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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)	6.62	16.25	-52.14	1	4	1	38	444.624	8	↓ MOL2 SDF SMILES Flexibase

36643396

Analogs

36643416
36705045
5122332
5122338

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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)	6.13	15.7	-59.73	1	4	1	38	430.597	7	↓ MOL2 SDF SMILES Flexibase

36643447

Analogs

5122380

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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)	6.11	15.2	-64.04	1	5	1	47	460.623	9	↓ MOL2 SDF SMILES Flexibase

36643463

Analogs

4359750

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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)	5.84	14.88	-51.22	1	4	1	38	434.56	7	↓ MOL2 SDF SMILES Flexibase

36643480

Analogs

5122422

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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)	6.36	15.29	-50.72	1	4	1	38	451.015	7	↓ MOL2 SDF SMILES Flexibase

36643564

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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)	5.35	14.02	-55.15	1	6	1	56	476.622	9	↓ MOL2 SDF SMILES Flexibase

36643610

Analogs

36643625
5122486
10068373

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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	14.24	-64.69	1	5	1	47	446.596	8	↓ MOL2 SDF SMILES Flexibase

36643634

Analogs

5122522

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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)	6.53	16.25	-59.87	1	4	1	38	444.624	7	↓ MOL2 SDF SMILES Flexibase

36643673

Analogs

36643676
36706090
5122555
5122566

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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)	6.53	16.33	-59.35	1	4	1	38	444.624	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102892
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 = 102892 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102892&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": "102892"        

    });
</script>

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