ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41536455

Analogs

41536459
41536544
41536548
41536552
41536556

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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	9.47	-65.37	1	6	0	78	380.444	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	8.72	-42.66	2	6	1	75	381.452	6	↓ MOL2 SDF SMILES Flexibase

41536459

Analogs

41536544
41536548
41536552
41536556
41536560

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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	9.84	-69.3	1	6	0	78	380.444	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	9.09	-47.11	2	6	1	75	381.452	6	↓ MOL2 SDF SMILES Flexibase

41536463

Analogs

41536467
41536097
41536101
19808029

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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)	2.69	9.79	-65.24	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.91	-41.1	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536467

Analogs

41536097
41536101
41536463

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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)	2.69	10.08	-67.07	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	9.32	-46.3	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536472

Analogs

41536477
41536107
41536111

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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)	2.71	9.54	-67.08	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.79	-44.83	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536477

Analogs

41536107
41536111
41536472

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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)	2.71	9.9	-72.54	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.15	-50.93	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536482

Analogs

41536486
41536116
41536120

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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)	2.74	10.03	-68.01	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.28	-49.69	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536486

Analogs

41536116
41536120
41536482

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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)	2.74	9.57	-64.44	1	6	0	78	398.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	8.82	-45.63	2	6	1	75	399.442	6	↓ MOL2 SDF SMILES Flexibase

41536490

Analogs

41536494
41536126
41536131

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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	9.98	-65.91	1	6	0	78	414.889	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.23	-44.06	2	6	1	75	415.897	6	↓ MOL2 SDF SMILES Flexibase

41536494

Analogs

41536126
41536131
41536490

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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	10.35	-71.02	1	6	0	78	414.889	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	9.6	-49.84	2	6	1	75	415.897	6	↓ MOL2 SDF SMILES Flexibase

41536498

Analogs

41536503
41536135
41536140

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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)	3.25	10.49	-67.39	1	6	0	78	414.889	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.74	-48.79	2	6	1	75	415.897	6	↓ MOL2 SDF SMILES Flexibase

41536503

Analogs

41536135
41536140
41536498

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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)	3.25	10.04	-63.97	1	6	0	78	414.889	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.28	-44.91	2	6	1	75	415.897	6	↓ MOL2 SDF SMILES Flexibase

41536507

Analogs

41536512
41536145
41536150
13571259

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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)	3.86	10.93	-65.32	1	6	0	78	449.334	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	10.18	-49.43	2	6	1	75	450.342	6	↓ MOL2 SDF SMILES Flexibase

41536512

Analogs

41536145
41536150
41536507

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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)	3.86	10.47	-62.55	1	6	0	78	449.334	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	9.72	-46.35	2	6	1	75	450.342	6	↓ MOL2 SDF SMILES Flexibase

41536518

Analogs

41536522
41536154
41536159

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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)	2.51	10.18	-64.78	1	9	0	124	425.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	9.42	-50.79	2	9	1	121	426.449	7	↓ MOL2 SDF SMILES Flexibase

41536522

Analogs

40115796
40115798
41536154
41536159

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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)	2.51	10.52	-66.24	1	9	0	124	425.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	9.78	-52.68	2	9	1	121	426.449	7	↓ MOL2 SDF SMILES Flexibase

41536527

Analogs

41536531
41536165
41536170

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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)	3.36	10.08	-65.7	1	6	0	78	459.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.33	-44.04	2	6	1	75	460.348	6	↓ MOL2 SDF SMILES Flexibase

41536531

Analogs

41536165
41536170
41536527

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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)	3.36	10.44	-70.9	1	6	0	78	459.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.69	-49.87	2	6	1	75	460.348	6	↓ MOL2 SDF SMILES Flexibase

41536536

Analogs

41536540
19883172

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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)	2.53	10.69	-70.01	1	9	0	124	425.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.93	-56.48	2	9	1	121	426.449	7	↓ MOL2 SDF SMILES Flexibase

41536540

Analogs

19883172

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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)	2.53	10.21	-65.9	1	9	0	124	425.441	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.46	-52.17	2	9	1	121	426.449	7	↓ MOL2 SDF SMILES Flexibase

41536544

Analogs

41536548
41536552
41536556
41536560
41536565

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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	-65.31	1	6	0	78	394.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	9.38	-42.62	2	6	1	75	395.479	6	↓ MOL2 SDF SMILES Flexibase

41536548

Analogs

41536552
41536556
41536560
41536565
41536455

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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	10.51	-69.39	1	6	0	78	394.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	9.76	-47.02	2	6	1	75	395.479	6	↓ MOL2 SDF SMILES Flexibase

41536552

Analogs

41536556
41536560
41536565
41536194
41536198

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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)	4.09	11.39	-65.32	1	6	0	78	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	10.65	-43.01	2	6	1	75	423.533	7	↓ MOL2 SDF SMILES Flexibase

41536556

Analogs

41536560
41536565
41536455
41536459
41536544

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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)	4.09	11.77	-69.32	1	6	0	78	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	11.01	-47.14	2	6	1	75	423.533	7	↓ MOL2 SDF SMILES Flexibase

41536560

Analogs

41536565
41536455
41536459
41536544

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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)	4.28	11.79	-65.5	1	6	0	78	436.552	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	11.04	-43.21	2	6	1	75	437.56	7	↓ MOL2 SDF SMILES Flexibase

41536565

Analogs

41536455
41536459
41536544

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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)	4.28	12.16	-69.4	1	6	0	78	436.552	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	11.41	-47.13	2	6	1	75	437.56	7	↓ MOL2 SDF SMILES Flexibase

41536569

Analogs

41536573
41536215
41536220

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Popular Name: methyl methyl

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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)	2.74	10.11	-67.22	1	8	0	104	438.48	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.35	-48.43	2	8	1	101	439.488	8	↓ MOL2 SDF SMILES Flexibase

41536573

Analogs

40068215
40068218
41536215
41536220

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Popular Name: methyl methyl

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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)	2.74	10.48	-73.15	1	8	0	104	438.48	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.72	-54.62	2	8	1	101	439.488	8	↓ MOL2 SDF SMILES Flexibase

41536602

Analogs

41536606
6305057
40046543
40046544
40046571

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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)	2.58	9.37	-71.62	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.48	-44.47	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536606

Analogs

5926296
5926304
6305057

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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)	2.58	9.48	-72.31	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.59	-46.26	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536611

Analogs

41536615
41536267
41536271
13570637

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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)	2.61	8.79	-65	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	8.04	-43.57	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536615

Analogs

41536267
41536271
41536611

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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)	2.61	9.14	-68.03	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	8.38	-47.03	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536619

Analogs

41536623
41536635
41536639
33517306
19999638

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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)	2.98	9.71	-64.72	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.95	-43.41	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536623

Analogs

41536635
41536639
41536619
33517306
19999638

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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)	2.98	10.07	-67.77	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.32	-46.79	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536627

Analogs

41536631
41536286
41536290

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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)	3.35	10.35	-65.06	1	7	0	87	438.524	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.6	-44.24	2	7	1	84	439.532	8	↓ MOL2 SDF SMILES Flexibase

41536631

Analogs

41536286
41536290
41536627

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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)	3.35	10.76	-67.77	1	7	0	87	438.524	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	10.08	-49.54	2	7	1	84	439.532	8	↓ MOL2 SDF SMILES Flexibase

41536635

Analogs

41536639
41536294
41536298
41536619

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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)	3.25	10.29	-64.62	1	7	0	87	436.508	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.53	-43.58	2	7	1	84	437.516	9	↓ MOL2 SDF SMILES Flexibase

41536639

Analogs

41536294
41536298
41536619

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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)	3.25	10.66	-67.73	1	7	0	87	436.508	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.88	-46.88	2	7	1	84	437.516	9	↓ MOL2 SDF SMILES Flexibase

41536643

Analogs

41536647
20264205

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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)	3.48	10.51	-64.45	1	7	0	87	438.524	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	9.75	-43.29	2	7	1	84	439.532	9	↓ MOL2 SDF SMILES Flexibase

41536647

Analogs

41536643
20264205

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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)	3.48	10.85	-67.53	1	7	0	87	438.524	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.11	-46.67	2	7	1	84	439.532	9	↓ MOL2 SDF SMILES Flexibase

41536651

Analogs

41536655
41536659
41536663
19925694

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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)	2.63	8.78	-65.81	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.03	-44.14	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536655

Analogs

41536659
41536663
19925694

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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)	2.63	9.14	-71.04	1	7	0	87	410.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.38	-49.63	2	7	1	84	411.478	7	↓ MOL2 SDF SMILES Flexibase

41536659

Analogs

41536663
41536319
41536325
41536651

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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)	3.01	9.71	-65.59	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	8.94	-44.02	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536663

Analogs

41536319
41536325
41536651

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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)	3.01	10.08	-70.89	1	7	0	87	424.497	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	9.32	-49.57	2	7	1	84	425.505	8	↓ MOL2 SDF SMILES Flexibase

41536667

Analogs

41536671
41536330
41536335
20219457

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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)	3.37	10.36	-65.67	1	7	0	87	438.524	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.61	-44.8	2	7	1	84	439.532	8	↓ MOL2 SDF SMILES Flexibase

41536671

Analogs

41536330
41536335
41536667

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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)	3.37	10.83	-69.05	1	7	0	87	438.524	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.08	-48.46	2	7	1	84	439.532	8	↓ MOL2 SDF SMILES Flexibase

41536675

Analogs

41536678
16247230
16247232

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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)	3.51	10.5	-65.4	1	7	0	87	438.524	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.75	-43.9	2	7	1	84	439.532	9	↓ MOL2 SDF SMILES Flexibase

41536678

Analogs

33772505
33772506
41536675

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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)	3.51	10.86	-70.63	1	7	0	87	438.524	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	10.11	-49.36	2	7	1	84	439.532	9	↓ MOL2 SDF SMILES Flexibase

41536682

Analogs

41536686
33766333
33766334
41536349

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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)	3.27	10.3	-65.78	1	7	0	87	436.508	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.54	-44.36	2	7	1	84	437.516	9	↓ MOL2 SDF SMILES Flexibase

41536686

Analogs

41536349
41536354
41536682

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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)	3.27	10.66	-70.76	1	7	0	87	436.508	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.89	-49.64	2	7	1	84	437.516	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545682
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 = 545682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545682&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": "545682"        

    });
</script>

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