ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562603

Analogs

1152826

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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)	2.89	3.81	-12.04	1	6	0	81	385.239	3	↓ MOL2 SDF SMILES Flexibase

5562607

Analogs

5061414

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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)	1.94	2.98	-14.11	1	7	0	90	336.369	4	↓ MOL2 SDF SMILES Flexibase

5562614

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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)	3.57	4.37	-7.83	1	5	0	72	345.207	2	↓ MOL2 SDF SMILES Flexibase

5562620

Analogs

5050723

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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)	2.36	3.06	-12.21	1	5	0	72	276.317	2	↓ MOL2 SDF SMILES Flexibase

5563092

Analogs

5773728

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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)	4.74	11.67	-7.19	2	5	0	71	419.55	6	↓ MOL2 SDF SMILES Flexibase

6878881

Analogs

16934245
39866602
39866614
39866691

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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)	4.23	0.83	-58.02	0	8	-1	102	427.458	6	↓ MOL2 SDF SMILES Flexibase

6878882

Analogs

39866588
6600538

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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)	4.40	1.49	-59.68	0	7	-1	92	421.454	6	↓ MOL2 SDF SMILES Flexibase

6878883

Analogs

6600553

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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	-0.13	-107.94	0	9	-2	133	440.433	7	↓ MOL2 SDF SMILES Flexibase

6878997

Analogs

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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)	4.72	9.06	-12.41	1	6	0	81	386.404	6	↓ MOL2 SDF SMILES Flexibase

6879018

Analogs

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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)	2.75	8.25	-14.92	2	6	0	96	362.794	4	↓ MOL2 SDF SMILES Flexibase

44430373

Analogs

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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)	7.09	15.02	-15.94	0	7	0	83	575.868	8	↓ MOL2 SDF SMILES Flexibase

33445985

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.89	15.69	-59.56	0	7	-1	93	487.557	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.89	16.02	-68.44	1	7	0	95	488.565	7	↓ MOL2 SDF SMILES Flexibase

50664440

Analogs

13750768

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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)	7.04	13.09	-16.55	2	6	0	87	446.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	12.81	-27.01	3	6	1	88	447.565	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	13.21	-27.84	3	6	1	88	447.565	5	↓ MOL2 SDF SMILES Flexibase

35625259

Analogs

12032325

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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)	4.42	9.23	-11	0	5	0	60	376.894	4	↓ MOL2 SDF SMILES Flexibase

20130749

Analogs

5768533

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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)	4.07	8.11	-10	2	4	0	66	379.268	4	↓ MOL2 SDF SMILES Flexibase

11535875

Analogs

39859039

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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)	1.64	-3.22	-9.37	0	4	0	47	231.28	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	-3.12	-47.43	1	4	1	49	232.288	1	↓ MOL2 SDF SMILES Flexibase

19727318

Analogs

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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)	3.58	7.52	-14.38	0	8	0	92	416.455	7	↓ MOL2 SDF SMILES Flexibase

19865389

Analogs

13576719
1808911

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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)	6.85	13.72	-10.31	0	5	0	53	444.556	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.85	12.44	-9.14	0	5	0	53	444.556	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.85	14.03	-29.86	1	5	1	54	445.564	7	↓ MOL2 SDF SMILES Flexibase

36127407

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)	4.26	5.95	-19.67	2	8	0	121	389.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	7.63	-90.6	0	8	-2	122	387.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.12	-59.56	1	8	-1	120	388.356	5	↓ MOL2 SDF SMILES Flexibase

36127436

Analogs

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Popular Name: ethyl ethyl

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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	12.84	-11.95	0	6	0	70	466.584	8	↓ MOL2 SDF SMILES Flexibase

36127437

Analogs

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Popular Name: ethyl ethyl

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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	12.86	-11.8	0	6	0	70	466.584	8	↓ MOL2 SDF SMILES Flexibase

36127445

Analogs

5376296
5376299
5376328
5376920
12446991

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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)	5.63	9.69	-8.43	1	3	0	45	326.396	2	↓ MOL2 SDF SMILES Flexibase

36129960

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	7.66	-14.81	2	7	0	111	369.402	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	6.5	-90.42	0	7	-2	117	367.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.68	7.17	-90.55	0	7	-2	117	367.386	4	↓ MOL2 SDF SMILES Flexibase

20236222

Analogs

1218200
16936509

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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)	5.34	9.64	-50.79	1	5	-1	85	402.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	8.15	-99.65	0	5	-2	88	401.241	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	7.46	-92.53	0	5	-2	88	401.241	3	↓ MOL2 SDF SMILES Flexibase

36144767

Analogs

36144768
13895777

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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)	6.31	12.82	-17.88	1	7	0	100	487.562	3	↓ MOL2 SDF SMILES Flexibase

36144768

Analogs

36144767

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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)	6.31	12.75	-17.51	1	7	0	100	487.562	3	↓ MOL2 SDF SMILES Flexibase

12017098

Analogs

33957385
39864686
39864687
39864688
39864689

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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)	3.66	8.64	-10.51	0	5	0	60	317.395	4	↓ MOL2 SDF SMILES Flexibase

12032266

Analogs

16911800
39863718
39863719
39863720
39863822

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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)	7.50	12.63	-9.17	1	4	0	54	455.366	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.96	10.62	-49.41	0	4	-1	58	454.358	5	↓ MOL2 SDF SMILES Flexibase

12032269

Analogs

39865526
39865724
39865981
39866054
39866155

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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)	3.62	8.79	-12.33	0	7	0	82	397.485	3	↓ MOL2 SDF SMILES Flexibase

12032325

Analogs

16689562
16910053
35625259
39866100
39866101

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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)	4.42	0.02	-9.54	0	5	0	60	376.894	4	↓ MOL2 SDF SMILES Flexibase

12032385

Analogs

18165236

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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)	4.01	-4.55	-34.17	2	8	-1	134	356.339	3	↓ MOL2 SDF SMILES Flexibase

12032386

Analogs

16770018
5578358

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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)	4.20	4.94	-10.54	2	5	0	75	326.377	3	↓ MOL2 SDF SMILES Flexibase

12032388

Analogs

12032389
6870629
5551655
6870633

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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)	5.03	8.39	-10.35	1	4	0	54	324.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	8.25	-45.71	0	4	-1	53	323.397	5	↓ MOL2 SDF SMILES Flexibase

12032389

Analogs

12032388
5551655
6870633
6870629

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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)	5.08	7.69	-12.11	1	5	0	64	354.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	7.56	-47.32	0	5	-1	63	353.423	6	↓ MOL2 SDF SMILES Flexibase

12032390

Analogs

12032391
6870618
5551207

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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)	4.67	7.6	-13.27	1	6	0	73	384.457	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	7.47	-46.1	0	6	-1	72	383.449	7	↓ MOL2 SDF SMILES Flexibase

12032391

Analogs

12032390
6870618
5551207

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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)	4.37	5.55	-13.4	2	6	0	84	370.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	3.78	-51.97	1	6	-1	87	369.422	5	↓ MOL2 SDF SMILES Flexibase

12032392

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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)	4.74	6.46	-13.13	2	6	0	84	384.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.20	4.7	-51.78	1	6	-1	87	383.449	6	↓ MOL2 SDF SMILES Flexibase

12032393

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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)	4.99	8.38	-17.5	1	7	0	100	369.402	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	8.96	-42.86	0	7	-1	99	368.394	6	↓ MOL2 SDF SMILES Flexibase

12032394

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)	4.90	-2.53	-36.11	1	8	-1	123	384.393	5	↓ MOL2 SDF SMILES Flexibase

12032472

Analogs

16976170

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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)	5.07	0.66	-13.28	1	6	0	73	398.484	5	↓ MOL2 SDF SMILES Flexibase

12032475

Analogs

12032531
16661554
6922359

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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)	4.81	-1.75	-11.02	2	5	0	75	354.431	3	↓ MOL2 SDF SMILES Flexibase

12032477

Analogs

13660924

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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)	4.78	7.25	-10.48	2	5	0	75	354.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	5.72	-44.01	1	5	-1	78	353.423	4	↓ MOL2 SDF SMILES Flexibase

12032479

Analogs

39864259
39864360
39864458

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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)	7.21	-0.5	-8.65	1	3	0	45	389.307	3	↓ MOL2 SDF SMILES Flexibase

12032480

Analogs

26779815

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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)	6.82	1.9	-7.87	1	3	0	45	388.414	4	↓ MOL2 SDF SMILES Flexibase

12032484

Analogs

17123817
39864225
5376774
5376776

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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)	5.80	8.74	-8.08	1	3	0	45	355.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	7.29	-36.51	0	3	-1	48	354.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.26	6.5	-40.71	0	3	-1	48	354.263	2	↓ MOL2 SDF SMILES Flexibase

12032485

Analogs

39863747
39864225
39864326
39864424
5177027

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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)	5.17	7.9	-8.16	1	3	0	45	320.826	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	6.5	-40.34	0	3	-1	48	319.818	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	6.06	-43.36	0	3	-1	48	319.818	2	↓ MOL2 SDF SMILES Flexibase

12032486

Analogs

18144397
5376772

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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)	5.41	0.55	-7.78	1	3	0	45	354.378	3	↓ MOL2 SDF SMILES Flexibase

12032487

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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)	5.30	-2.2	-8.54	1	3	0	45	365.277	2	↓ MOL2 SDF SMILES Flexibase

12032489

Analogs

18055425
5376756
5376758
5376759
5376767

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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)	4.94	-1.19	-7.41	1	3	0	45	300.408	2	↓ MOL2 SDF SMILES Flexibase

12032490

Analogs

5177027

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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)	5.20	-1.77	-6.84	1	3	0	45	320.826	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1758
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 = 1758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1758&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": "1758"        

    });
</script>

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