ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562339

Analogs

6293433

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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)	3.83	9.61	-55.57	0	4	-1	60	397.248	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	0.29	-17.13	1	4	0	57	398.256	4	↓ MOL2 SDF SMILES Flexibase

5562342

Analogs

6562624
6562625
4312537

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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)	3.70	9.52	-55.75	0	4	-1	60	352.797	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	0.9	-17.28	1	4	0	57	353.805	4	↓ MOL2 SDF SMILES Flexibase

5562345

Analogs

6293433

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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)	3.83	9.35	-56.18	0	4	-1	60	397.248	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	0.54	-17.71	1	4	0	57	398.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	-0.14	-9.05	0	4	0	54	398.256	5	↓ MOL2 SDF SMILES Flexibase

5562349

Analogs

6562624
6562625
4312537

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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)	3.70	9.25	-56.43	0	4	-1	60	352.797	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	1.15	-17.9	1	4	0	57	353.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	0.47	-9.15	0	4	0	54	353.805	5	↓ MOL2 SDF SMILES Flexibase

5562659

Analogs

9043393
9043397
41541879
41541882

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	7.04	-62.51	1	9	-1	135	408.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	-1.46	-24.02	2	9	0	132	409.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-1.44	-20.96	1	9	0	129	409.398	7	↓ MOL2 SDF SMILES Flexibase

5562661

Analogs

9043393
9043397
41541879
41541882

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	7.56	-62.47	1	9	-1	135	408.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	-0.69	-24.32	2	9	0	132	409.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	-1.21	-23.49	1	9	0	129	409.398	7	↓ MOL2 SDF SMILES Flexibase

5563563

Analogs

5917627
5917679
13161743
40116896
40116898

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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)	4.53	10.95	-61.17	0	4	-1	60	360.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	2.35	-17.71	1	4	0	57	361.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	1.83	-9.08	0	4	0	54	361.441	6	↓ MOL2 SDF SMILES Flexibase

5563575

Analogs

5917627
5917679
13161743

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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)	4.53	10.72	-61.48	0	4	-1	60	360.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	1.83	-18.03	1	4	0	57	361.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	1.57	-10.03	0	4	0	54	361.441	6	↓ MOL2 SDF SMILES Flexibase

6728099

Analogs

40046926
40046928
40047134
40047137
40047422

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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)	3.07	8.17	-63.7	0	6	-1	79	394.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	-0.5	-21.5	0	6	0	72	395.455	9	↓ MOL2 SDF SMILES Flexibase

6728102

Analogs

40046926
40046928
40047134
40047137
40047422

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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)	3.07	8.59	-61.31	0	6	-1	79	394.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	-0.51	-28.04	1	6	0	76	395.455	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	-0.28	-19.58	0	6	0	72	395.455	9	↓ MOL2 SDF SMILES Flexibase

6728376

Analogs

40047629
40047630
40047632
40047634
40047691

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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)	2.43	4.59	-61.33	1	6	-1	90	386.811	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	-3	-28.68	2	6	0	87	387.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	-2.84	-20.24	1	6	0	83	387.819	6	↓ MOL2 SDF SMILES Flexibase

6728378

Analogs

40047629
40047630
40047632
40047634
40047691

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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)	2.43	5.16	-61.07	1	6	-1	90	386.811	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	-2.6	-29.38	2	6	0	87	387.819	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	-2.39	-18.41	1	6	0	83	387.819	6	↓ MOL2 SDF SMILES Flexibase

6728380

Analogs

33690283
33690285
40076596
40076597
40076600

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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)	2.86	5.54	-60.84	1	6	-1	90	400.838	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	-2.67	-26.43	2	6	0	87	401.846	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	-2.45	-16.59	1	6	0	83	401.846	7	↓ MOL2 SDF SMILES Flexibase

6728381

Analogs

33690283
33690285
40076600
40076601
40076692

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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)	2.86	5.97	-61.12	1	6	-1	90	400.838	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	-2.83	-30.68	2	6	0	87	401.846	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	-2.62	-21.61	1	6	0	83	401.846	7	↓ MOL2 SDF SMILES Flexibase

6728383

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)	1.76	5.12	-62.65	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	-2.5	-31.34	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	-2.24	-26.5	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728386

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)	1.76	5.16	-61.63	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	-1.98	-29.26	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	-1.77	-21.35	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728388

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)	1.76	5.26	-64.02	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	-2.32	-28.85	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	-2.09	-21.63	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728392

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)	1.76	4.77	-62.64	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	-2.05	-29.96	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	-1.82	-21	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728393

Analogs

40076072
40076073
40102682
40102683

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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)	2.15	4.8	-66.06	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	-2.53	-28.35	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	-2.37	-23.82	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728395

Analogs

40076072
40076073
40102682
40102683

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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)	2.15	4.81	-69.34	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	-1.84	-23.16	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728397

Analogs

40100490
40100491
40102682
40102683

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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)	2.15	4.75	-66.44	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	-2.23	-32.62	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	-2.02	-21.48	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728399

Analogs

40076072
40076073
40102682
40102683

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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)	2.15	3.88	-72.71	1	7	-1	99	396.419	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	-2.05	-29.8	2	7	0	96	397.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	-1.85	-19.03	1	7	0	93	397.427	7	↓ MOL2 SDF SMILES Flexibase

6728404

Analogs

8557150

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	3.06	-61.81	2	7	-1	110	382.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-4.46	-29.17	3	7	0	107	383.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	-4.23	-23.45	2	7	0	104	383.4	6	↓ MOL2 SDF SMILES Flexibase

6728406

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)	1.45	3.08	-66.08	2	7	-1	110	382.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-3.94	-29.42	3	7	0	107	383.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	-3.72	-20.56	2	7	0	104	383.4	6	↓ MOL2 SDF SMILES Flexibase

6728408

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)	1.45	3.14	-60.09	2	7	-1	110	382.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-4.27	-32.42	3	7	0	107	383.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	-4.04	-23.76	2	7	0	104	383.4	6	↓ MOL2 SDF SMILES Flexibase

6728409

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)	1.45	2.7	-63.88	2	7	-1	110	382.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-4	-30.19	3	7	0	107	383.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	-3.77	-20.51	2	7	0	104	383.4	6	↓ MOL2 SDF SMILES Flexibase

6728411

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)	3.99	9.77	-57.64	0	6	-1	79	408.474	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	1.23	-25.4	1	6	0	76	409.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	1.53	-17.82	0	6	0	72	409.482	7	↓ MOL2 SDF SMILES Flexibase

6728413

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)	3.99	9.74	-57.39	0	6	-1	79	408.474	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	8.24	-25.19	1	6	0	76	409.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.28	-16.43	0	6	0	73	409.482	7	↓ MOL2 SDF SMILES Flexibase

6728414

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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)	3.99	9.74	-64.07	0	6	-1	79	408.474	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	1.17	-27.76	1	6	0	76	409.482	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	1.47	-19.04	0	6	0	72	409.482	7	↓ MOL2 SDF SMILES Flexibase

6728415

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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)	3.99	9.72	-63.96	0	6	-1	79	408.474	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	1.47	-17.16	0	6	0	72	409.482	7	↓ MOL2 SDF SMILES Flexibase

6728424

Analogs

40076792
40076793
40076860
40076861

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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	12.24	-55.61	0	4	-1	60	410.921	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	1.05	-25.77	1	4	0	57	411.929	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	1.27	-16.75	0	4	0	54	411.929	6	↓ MOL2 SDF SMILES Flexibase

6728426

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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	11.75	-56.01	0	4	-1	60	410.921	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.14	1.14	-25.04	1	4	0	57	411.929	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	1.43	-18	0	4	0	54	411.929	6	↓ MOL2 SDF SMILES Flexibase

6728428

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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)	4.61	10.65	-55.09	0	5	-1	70	412.893	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	0.68	-26.93	1	5	0	66	413.901	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	0.88	-16.71	0	5	0	63	413.901	7	↓ MOL2 SDF SMILES Flexibase

6728430

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)	4.61	10.61	-56.34	0	5	-1	70	412.893	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	0.38	-25.87	1	5	0	66	413.901	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	0.59	-17.56	0	5	0	63	413.901	7	↓ MOL2 SDF SMILES Flexibase

8837707

Analogs

13582835
40019427
40019428
40048783
40048784

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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)	3.05	11.43	-75.73	1	9	0	120	453.495	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	2.1	-53.71	1	9	1	113	454.503	9	↓ MOL2 SDF SMILES Flexibase

8981144

Analogs

9240663
9240667
17196552
40019571
40019572

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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)	4.55	12.76	-73.95	1	6	0	74	450.579	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	13.09	-44.68	1	6	1	68	451.587	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	12.78	-43.36	2	6	1	71	451.587	11	↓ MOL2 SDF SMILES Flexibase

20119881

Analogs

41542085
41542088
19885191

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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)	3.49	10.96	-64.72	1	5	0	65	414.452	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.76	-53.06	0	5	-1	64	413.444	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.14	-49.16	2	5	1	62	415.46	8	↓ MOL2 SDF SMILES Flexibase

20119883

Analogs

19885191

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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)	3.49	10.71	-64.11	1	5	0	65	414.452	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	8.39	-53.21	0	5	-1	64	413.444	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.9	-49.53	2	5	1	62	415.46	8	↓ MOL2 SDF SMILES Flexibase

20119889

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)	4.04	11.74	-68.67	1	6	0	74	436.552	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	9.54	-59.74	0	6	-1	73	435.544	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	10.91	-47.42	2	6	1	71	437.56	10	↓ MOL2 SDF SMILES Flexibase

20119891

Analogs

39847495
39847496
39847561
39847562

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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)	4.04	11.83	-74.07	1	6	0	74	436.552	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	9.54	-58.81	0	6	-1	73	435.544	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	11.02	-53.14	2	6	1	71	437.56	10	↓ MOL2 SDF SMILES Flexibase

20119900

Analogs

34941555
34941556
34941668
34941669
16730931

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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)	2.11	8.42	-78.82	1	8	0	93	440.496	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.89	-59.32	0	8	-1	91	439.488	9	↓ MOL2 SDF SMILES Flexibase

20119902

Analogs

34941555
34941556
34941668
34941669
16730931

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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)	2.11	8.56	-77.71	1	8	0	93	440.496	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.04	-58.74	0	8	-1	91	439.488	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.74	-59.48	2	8	1	90	441.504	9	↓ MOL2 SDF SMILES Flexibase

20119908

Analogs

19885559

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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)	3.49	11.4	-76.27	1	6	0	74	422.525	10	↓ MOL2 SDF SMILES Flexibase

20119910

Analogs

19885559

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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)	3.49	10.74	-72.19	1	6	0	74	422.525	10	↓ MOL2 SDF SMILES Flexibase

20119924

Analogs

39847499
39847500
39847567
39847568
39848317

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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)	3.43	10.34	-68.8	1	7	0	83	452.551	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.03	-59.94	0	7	-1	82	451.543	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	9.51	-45.78	2	7	1	81	453.559	10	↓ MOL2 SDF SMILES Flexibase

20119926

Analogs

39847499
39847500
39847567
39847568
40076412

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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)	3.43	10.92	-66.85	1	7	0	83	452.551	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.71	-61.87	0	7	-1	82	451.543	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.43	10.09	-44.86	2	7	1	81	453.559	10	↓ MOL2 SDF SMILES Flexibase

20129854

Analogs

8837110

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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)	4.27	12.14	-67.54	1	6	0	74	456.97	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	9.83	-55.19	0	6	-1	73	455.962	9	↓ MOL2 SDF SMILES Flexibase

20129856

Analogs

8837110

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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)	4.27	11.96	-66.2	1	6	0	74	456.97	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	9.68	-55.54	0	6	-1	73	455.962	9	↓ MOL2 SDF SMILES Flexibase

20129899

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)	3.92	11.9	-104.41	0	9	-2	146	515.316	10	↓ MOL2 SDF SMILES Flexibase

20129902

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)	3.92	11.5	-104.6	0	9	-2	146	515.316	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1750
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 = 1750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1750&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": "1750"        

    });
</script>

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