ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37106345

Analogs

43992438
43992440
43992442
43992444
43992602

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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)	3.58	10.9	-37.52	2	3	1	34	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	12.03	-101.36	3	3	2	36	277.456	5	↓ MOL2 SDF SMILES Flexibase

37106346

Analogs

43992438
43992440
43992442
43992444
43992602

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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)	3.58	10.79	-45.07	2	3	1	34	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	11.53	-100.27	3	3	2	36	277.456	5	↓ MOL2 SDF SMILES Flexibase

37106347

Analogs

43992438
43992440
43992442
43992444
43992602

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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)	3.58	10.79	-45.04	2	3	1	34	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	11.53	-100.32	3	3	2	36	277.456	5	↓ MOL2 SDF SMILES Flexibase

37106348

Analogs

43992438
43992440
43992442
43992444
43992602

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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)	3.58	10.85	-37.37	2	3	1	34	276.448	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	11.96	-100.7	3	3	2	36	277.456	5	↓ MOL2 SDF SMILES Flexibase

37106515

Analogs

19090131
19090134

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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)	2.34	9.27	-37.3	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	10.41	-101.27	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106516

Analogs

19090131
19090134

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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)	2.34	9.17	-46.33	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	9.91	-100.95	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106517

Analogs

19090131
19090134

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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)	2.34	8.97	-46.52	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	9.71	-101.46	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106518

Analogs

19090131
19090134

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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)	2.34	9.02	-38.11	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	10.13	-101.65	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106535

Analogs

43992568
43992570
43992572
43992574
43992856

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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)	3.02	10.14	-37.47	2	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	11.28	-101.13	3	3	2	36	263.429	4	↓ MOL2 SDF SMILES Flexibase

37106536

Analogs

43992568
43992570
43992572
43992574
43992856

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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)	3.02	10.04	-44.95	2	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.77	-99.76	3	3	2	36	263.429	4	↓ MOL2 SDF SMILES Flexibase

37106537

Analogs

43992568
43992570
43992572
43992574
43992856

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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)	3.02	10.04	-44.87	2	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.78	-99.82	3	3	2	36	263.429	4	↓ MOL2 SDF SMILES Flexibase

37106538

Analogs

43992568
43992570
43992572
43992574
43992856

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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)	3.02	10.09	-37.14	2	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	11.2	-100.16	3	3	2	36	263.429	4	↓ MOL2 SDF SMILES Flexibase

37106545

Analogs

43992568
43992570
43992572
43992574
43992856

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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)	3.67	11.09	-36.9	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.23	-102.22	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106548

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)	3.67	10.55	-47.16	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	11.29	-102.21	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106550

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)	3.67	10.79	-45.8	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	11.52	-102.28	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106551

Analogs

43992438
43992440
43992442
43992444
43992602

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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)	3.67	10.84	-37.89	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	11.95	-102.72	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106568

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)	2.81	9.36	-36.02	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	10.52	-99.43	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106571

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)	2.81	9.41	-36.22	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	10.57	-99.36	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106573

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)	2.81	9.55	-35.62	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	10.69	-99.31	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106576

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)	2.81	9.36	-36.17	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	10.5	-99.75	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106578

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	11.1	-33.36	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	12.28	-95.98	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106580

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	10.97	-34.3	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	12.16	-98.11	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106581

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	10.72	-33.54	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	12.05	-98.6	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106583

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	11.11	-32.89	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	12.22	-96.05	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106585

Analogs

43992825
43992827
43992829
43992831
43993064

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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)	2.57	9.52	-37.23	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	10.66	-100.85	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106587

Analogs

43992825
43992827
43992829
43992831
43993064

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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)	2.57	9.3	-36.86	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	10.44	-100.7	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106589

Analogs

19090131
19090134

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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)	2.57	9.25	-36.91	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	10.39	-100.7	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106591

Analogs

43993735
43993737
43993739
43993740
43993899

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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)	2.57	9.48	-37.26	2	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	10.62	-100.82	3	3	2	36	249.402	3	↓ MOL2 SDF SMILES Flexibase

37106593

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)	3.05	9.69	-34.33	2	3	1	34	262.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	10.85	-98.91	3	3	2	36	263.429	3	↓ MOL2 SDF SMILES Flexibase

37106596

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)	3.05	9.76	-35.16	2	3	1	34	262.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	10.91	-98.74	3	3	2	36	263.429	3	↓ MOL2 SDF SMILES Flexibase

37106598

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)	3.05	10.02	-34.93	2	3	1	34	262.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	11.17	-98.66	3	3	2	36	263.429	3	↓ MOL2 SDF SMILES Flexibase

37106600

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.16	-20.92	2	3	0	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	12.31	-22.86	3	3	0	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106602

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.42	-35.41	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	12.56	-99.95	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106604

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.14	-36.51	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	12.26	-102.57	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106606

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	10.92	-36.19	2	3	1	34	290.475	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	12.05	-102.38	3	3	2	36	291.483	4	↓ MOL2 SDF SMILES Flexibase

37106921

Analogs

43992319
43992322
43992325
43992328
43992489

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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)	2.57	8.88	-36.67	2	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.39	-101.2	3	3	2	36	235.375	3	↓ MOL2 SDF SMILES Flexibase

37106922

Analogs

43992319
43992322
43992325
43992328
43992489

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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)	2.57	8.57	-45.67	2	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.08	-97.17	3	3	2	36	235.375	3	↓ MOL2 SDF SMILES Flexibase

37106923

Analogs

43992319
43992322
43992325
43992328
43992489

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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)	2.57	8.57	-45.65	2	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.08	-97.19	3	3	2	36	235.375	3	↓ MOL2 SDF SMILES Flexibase

37106924

Analogs

43992319
43992322
43992325
43992328
43992489

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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)	2.57	8.6	-37.44	2	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.11	-99.72	3	3	2	36	235.375	3	↓ MOL2 SDF SMILES Flexibase

37106933

Analogs

43992825
43992827
43992829
43992831
43993064

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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)	3.23	10.4	-37.97	2	3	1	34	276.448	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	11.53	-103.1	3	3	2	36	277.456	3	↓ MOL2 SDF SMILES Flexibase

37106934

Analogs

43992825
43992827
43992829
43992831
43993064

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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)	3.23	10.36	-37.81	2	3	1	34	276.448	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	11.5	-103.23	3	3	2	36	277.456	3	↓ MOL2 SDF SMILES Flexibase

37106935

Analogs

43992825
43992827
43992829
43992831
43993064

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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)	3.23	10.32	-37.87	2	3	1	34	276.448	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	11.46	-103.29	3	3	2	36	277.456	3	↓ MOL2 SDF SMILES Flexibase

37106936

Analogs

43993735
43993737
43993739
43993740
43993899

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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)	3.23	10.36	-38.02	2	3	1	34	276.448	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	11.49	-103.04	3	3	2	36	277.456	3	↓ MOL2 SDF SMILES Flexibase

37314063

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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)	2.03	8.21	-37.31	2	4	1	44	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.23	-4.9	1	4	0	39	263.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	9.34	-98.45	3	4	2	45	265.401	4	↓ MOL2 SDF SMILES Flexibase

37314064

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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)	2.03	8.33	-33.13	2	4	1	44	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.18	-4.54	1	4	0	39	263.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	9.46	-97.46	3	4	2	45	265.401	4	↓ MOL2 SDF SMILES Flexibase

37314065

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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)	2.03	8.01	-34.78	2	4	1	44	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.22	-4.9	1	4	0	39	263.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	9.15	-98.24	3	4	2	45	265.401	4	↓ MOL2 SDF SMILES Flexibase

37314066

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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)	2.03	8.13	-36.6	2	4	1	44	264.393	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.36	-5.15	1	4	0	39	263.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	9.27	-98.67	3	4	2	45	265.401	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150177
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 = 150177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150177&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": "150177"        

    });
</script>

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