ZINC 12

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)	0.66	0.12	-5.01	2	2	0	40	238.024	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	0.73	-45.03	1	2	-1	43	237.016	0	↓ MOL2 SDF SMILES Flexibase

33364615

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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)	1.54	4.54	-6.54	0	3	0	42	177.203	0	↓ MOL2 SDF SMILES Flexibase

72228948

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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	9.48	-46.06	1	3	-1	60	267.389	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.20	7.5	-7.8	2	3	0	58	268.397	13	↓ MOL2 SDF SMILES Flexibase

72228946

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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)	-0.15	2.04	-135.06	1	4	-2	83	280.017	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	2.06	-113	1	4	-2	83	280.017	1	↓ MOL2 SDF SMILES Flexibase

39349332

Analogs

5758998
4794961

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Popular Name: LS-58366 LS-58366

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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)	1.36	1.84	-10.52	2	3	0	58	212.289	7	↓ MOL2 SDF SMILES Flexibase

34534095

Analogs

16889902

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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)	0.10	0.41	-10.27	1	4	0	59	174.196	6	↓ MOL2 SDF SMILES Flexibase

72228942

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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)	3.54	6.73	-10.58	1	5	0	59	353.418	4	↓ MOL2 SDF SMILES Flexibase

72228940

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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	10.12	-55.47	1	7	-1	97	398.435	10	↓ MOL2 SDF SMILES Flexibase

34332601

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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)	1.78	2.8	-7.77	1	5	0	59	265.309	4	↓ MOL2 SDF SMILES Flexibase

72228937

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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)	0.55	0.76	-40.59	2	2	1	26	114.168	0	↓ MOL2 SDF SMILES Flexibase

72228936

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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)	0.24	3.92	-38.54	3	2	1	31	187.332	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	3.6	-7.61	2	2	0	29	186.324	3	↓ MOL2 SDF SMILES Flexibase

72228934

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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)	0.92	6.33	-38.93	3	2	1	31	235.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	6.03	-8.25	2	2	0	29	234.368	4	↓ MOL2 SDF SMILES Flexibase

72228932

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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)	0.21	3.52	-41.39	3	2	1	31	205.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	3.27	-4.82	2	2	0	29	204.364	3	↓ MOL2 SDF SMILES Flexibase

72228930

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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)	4.06	4.65	-4.7	1	5	0	65	343.161	7	↓ MOL2 SDF SMILES Flexibase

39177615

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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)	4.06	4.65	-4.71	1	5	0	65	343.161	7	↓ MOL2 SDF SMILES Flexibase

38869858

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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)	0.89	5.63	-6.56	2	2	0	29	252.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	5.92	-42.03	3	2	1	31	253.416	4	↓ MOL2 SDF SMILES Flexibase

72228925

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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)	5.60	9.25	-15.04	1	11	0	141	465.532	11	↓ MOL2 SDF SMILES Flexibase

72228923

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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)	3.16	8.61	-12.46	0	9	0	106	377.426	5	↓ MOL2 SDF SMILES Flexibase

34301329

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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)	-0.84	-4.14	-11.07	2	4	0	59	117.104	1	↓ MOL2 SDF SMILES Flexibase

33992078

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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)	-0.84	-4.13	-11.03	2	4	0	59	117.104	1	↓ MOL2 SDF SMILES Flexibase

38276489

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16698234

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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)	1.09	2.85	-15.33	0	5	0	56	201.222	4	↓ MOL2 SDF SMILES Flexibase

38339070

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39343584
39343585

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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)	DL
Ref Reference (pH 7)	0.50	-1.06	-31.31	2	2	0	31	126.203	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	0.59	-37.01	3	2	1	29	127.211	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	1.86	-107.71	4	2	2	33	128.219	↓ MOL2 SDF SMILES Flexibase

38338210

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39343584
39343585

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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)	DL
Ref Reference (pH 7)	0.50	-1.15	-38.42	2	2	0	31	126.203	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	0.67	-34.07	3	2	1	29	127.211	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	2	-108.74	4	2	2	33	128.219	↓ MOL2 SDF SMILES Flexibase

2383876

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22049869
22049872

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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)	3.41	9.96	-7.89	0	5	0	56	311.337	4	↓ MOL2 SDF SMILES Flexibase

2383878

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22049869
22049872

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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)	3.41	9.97	-7.89	0	5	0	56	311.337	4	↓ MOL2 SDF SMILES Flexibase

4208806

Analogs

4208807
4262145
4389106
2382673

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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)	5.13	0.59	-55.41	1	5	-1	78	400.454	7	↓ MOL2 SDF SMILES Flexibase

4208807

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4262145
4389106
2382673

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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)	5.13	0.58	-55.4	1	5	-1	78	400.454	7	↓ MOL2 SDF SMILES Flexibase

25782630

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38202331

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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)	3.39	9.89	-108.31	2	8	-2	139	479.425	9	↓ MOL2 SDF SMILES Flexibase

621945

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621942

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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)	4.84	1	-52.81	1	5	-1	78	404.417	7	↓ MOL2 SDF SMILES Flexibase

628941

Analogs

4899628
4899629
4899630
4899631
628939

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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)	2.23	0.53	-65.95	0	5	-1	69	350.394	4	↓ MOL2 SDF SMILES Flexibase

628939

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628941
4899628
4899629
4899630
4899631

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Popular Name: Fmoc-Pip-OH Fmoc-Pip-OH

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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)	2.23	0.53	-65.82	0	5	-1	69	350.394	4	↓ MOL2 SDF SMILES Flexibase

2560015

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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)	3.69	-1.93	-52.93	2	8	-1	116	425.461	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	7.14	-29.76	1	1	1	4	168.304	2	↓ MOL2 SDF SMILES Flexibase

1798

Analogs

391812
4365454
5422400
6711368
13208808

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Popular Name: nicotine nicotine

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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)	1.09	5.79	-34.08	1	2	1	17	163.244	1	↓ MOL2 SDF SMILES Flexibase

2561082

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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)	0.23	-1.23	-42.81	3	4	0	84	269.3	5	↓ MOL2 SDF SMILES Flexibase

2560974

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6256300
6256302
6256780
6256782
6547666

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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)	-2.40	-2.84	-39.3	3	4	0	80	166.18	3	↓ MOL2 SDF SMILES Flexibase

2560906

Analogs

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Popular Name: FMOC-D-BPA-OH FMOC-D-BPA-OH

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.13	0.87	-58.51	1	6	-1	95	490.535	9	↓ MOL2 SDF SMILES Flexibase

15721803

Analogs

79036476

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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)	5.73	10.66	-51.42	1	8	-1	128	427.44	8	↓ MOL2 SDF SMILES Flexibase

2560865

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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)	3.97	0.95	-55.42	1	6	-1	95	368.409	8	↓ MOL2 SDF SMILES Flexibase

2560864

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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)	3.32	-0.41	-49.75	1	5	-1	78	343.197	6	↓ MOL2 SDF SMILES Flexibase

2560851

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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)	3.41	-0.53	-54.28	1	5	-1	78	320.39	6	↓ MOL2 SDF SMILES Flexibase

1607276

Analogs

4096026

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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)	-2.02	-5.26	-39.16	5	5	0	110	132.119	3	↓ MOL2 SDF SMILES Flexibase

2555638

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4207265
4207267
4207269
4899686
4899687

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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)	0.68	3.8	-36.52	2	3	0	57	169.224	1	↓ MOL2 SDF SMILES Flexibase

4899688

Analogs

34544227
4207265

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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)	0.68	3.84	-33.98	2	3	0	57	169.224	1	↓ MOL2 SDF SMILES Flexibase

4899687

Analogs

4899688
34544227
4207265

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	0.68	3.97	-38.77	2	3	0	57	169.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.31	-6.81	1	2	0	29	261.062	0	↓ MOL2 SDF SMILES Flexibase

4899686

Analogs

4899687
4899688
34544227
4207265

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	0.68	3.78	-35.92	2	3	0	57	169.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	7.58	-27.81	1	2	1	16	329.186	1	↓ MOL2 SDF SMILES Flexibase

1584097

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)	-2.60	-1	-38.25	3	3	0	67	113.116	2	↓ MOL2 SDF SMILES Flexibase

2560808

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)	-1.74	-5.17	-63.27	5	5	0	110	146.146	4	↓ MOL2 SDF SMILES Flexibase

2560804

Analogs

2583005
2583013
34585619
44197615
2382671

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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)	4.73	0.28	-55.83	1	6	-1	87	416.453	8	↓ MOL2 SDF SMILES Flexibase

57569

Analogs

2383865
34219618
36467354
39941174
39941175

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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)	0.06	5.49	-61.85	0	5	-1	70	228.268	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = chiralbb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'chiralbb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=chiralbb&filter.purchasability=purchasable

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', {
        "catalog.name": "chiralbb"        

    });
</script>

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