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)	0.26	-1.89	-50.04	2	5	-1	93	154.101	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	1.08	-78.67	2	5	-1	93	154.101	1	↓ MOL2 SDF SMILES Flexibase

13543254

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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)	0.89	1.56	-45.79	1	3	-1	56	160.152	0	↓ MOL2 SDF SMILES Flexibase

145536

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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)	1.97	4.99	-46.52	1	3	-1	56	160.152	1	↓ MOL2 SDF SMILES Flexibase

155996

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12410372
39258110

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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)	1.41	2.49	-50.04	1	3	-1	60	163.152	2	↓ MOL2 SDF SMILES Flexibase

142380

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21803838

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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)	2.04	1.01	-48.72	0	3	-1	45	174.179	1	↓ MOL2 SDF SMILES Flexibase

34633488

Analogs

2005305
13509110

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Popular Name: LMSR LMSR

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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)	-2.42	4.74	-137.95	6	13	-2	208	457.447	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.42	5.55	-132.1	7	13	-1	210	458.455	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.42	4.87	-141.93	7	13	-1	210	458.455	9	↓ MOL2 SDF SMILES Flexibase

13513942

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4228235
4228237

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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)	-2.00	0.98	-145.01	7	13	-2	217	443.42	9	↓ MOL2 SDF SMILES Flexibase

13513943

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4228235
4228237

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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)	-2.00	0.98	-145.17	7	13	-2	217	443.42	9	↓ MOL2 SDF SMILES Flexibase

120126

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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)	0.10	-1.46	-36.58	1	7	-1	96	195.158	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.39	-1.31	-8.94	0	7	0	87	194.15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.36	0.37	-10.78	2	7	0	93	196.166	↓ MOL2 SDF SMILES Flexibase

22061780

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22061777
13415989

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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)	4.47	11.26	-62.61	0	3	-1	57	313.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.47	10.16	-14.64	1	3	0	54	314.425	5	↓ MOL2 SDF SMILES Flexibase

30731379

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Toronto Research Chemicals
- H953340

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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)	4.56	8.49	-53.25	1	3	-1	60	315.433	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.56	7.41	-9.72	2	3	0	58	316.441	6	↓ MOL2 SDF SMILES Flexibase

4098984

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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)	3.97	-3.36	-51.87	3	8	-1	136	475.558	8	↓ MOL2 SDF SMILES Flexibase

4095618

Analogs

4264908
4264911
4264913
4264915
4293089

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MolMall (formerly Molecular Diversity Preservation International)
- 18292

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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)	3.15	-2.45	-58.26	2	5	-1	97	405.555	4	↓ MOL2 SDF SMILES Flexibase

156346

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6091356

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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)	1.38	2.87	-47.31	1	3	-1	60	165.168	3	↓ MOL2 SDF SMILES Flexibase

14504288

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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)	2.15	4.44	-47.65	1	3	-1	60	193.222	5	↓ MOL2 SDF SMILES Flexibase

82164067

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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)	1.69	3.27	-47.74	2	4	-1	81	209.221	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	1.29	-10.33	3	4	0	78	210.229	5	↓ MOL2 SDF SMILES Flexibase

77286342

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Toronto Research Chemicals
- D103525

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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	-0.57	-101.57	3	13	-2	216	508.413	6	↓ MOL2 SDF SMILES Flexibase

70455474

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Toronto Research Chemicals
- D103510

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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)	0.65	0.32	-50.75	4	10	-1	170	429.357	4	↓ MOL2 SDF SMILES Flexibase

13544730

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Toronto Research Chemicals
- D103520

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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	1.77	-52.94	1	7	-1	117	333.297	3	↓ MOL2 SDF SMILES Flexibase

213065

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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)	0.88	2.07	-47.22	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

395673

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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)	0.86	2.07	-48.56	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

388555

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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)	0.39	0.9	-47.91	2	4	-1	81	167.14	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.83	-93.96	9	9	2	152	474.491	5	↓ MOL2 SDF SMILES Flexibase

388044

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32149018

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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)	0.91	0.8	-48.42	2	4	-1	81	181.167	3	↓ MOL2 SDF SMILES Flexibase

154564

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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)	1.88	5.72	-46.16	0	2	-1	40	149.169	3	↓ MOL2 SDF SMILES Flexibase

8383206

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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)	1.40	2.87	-46.42	1	3	-1	60	165.168	3	↓ MOL2 SDF SMILES Flexibase

388556

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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)	1.32	0.08	-48.08	2	4	-1	81	181.167	3	↓ MOL2 SDF SMILES Flexibase

3129396

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Ambinter
- Amb5768799

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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)	1.85	3.14	-47.38	1	4	-1	70	195.194	4	↓ MOL2 SDF SMILES Flexibase

4097180

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4115594
4215479
14684844
22056400
4097179

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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)	2.52	-2.74	-43.67	3	4	1	57	311.405	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	-2.64	-93.59	4	4	2	59	312.413	3	↓ MOL2 SDF SMILES Flexibase

4097179

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4097180
4115594
4215479
14684844
22056400

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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)	2.52	-2.72	-42.7	3	4	1	57	311.405	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	-2.62	-92.91	4	4	2	59	312.413	3	↓ MOL2 SDF SMILES Flexibase

2083329

Analogs

3881785
4023974
4028737
4028847
4028848

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Popular Name: Matrine Matrine

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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)	1.98	7.63	-40.21	1	3	1	25	249.378	0	↓ MOL2 SDF SMILES Flexibase

3881784

Analogs

4074060
5282945
5282959
5282960
8712

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Popular Name: Sophocarpine Sophocarpine

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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)	1.73	7.44	-45.96	1	3	1	25	247.362	0	↓ MOL2 SDF SMILES Flexibase

5999104

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32009328
32009329
32108978
32108979

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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	-2.73	-45.84	2	5	-1	89	211.193	4	↓ MOL2 SDF SMILES Flexibase

2516278

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32009328
32009329
32108978
32108979

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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	-2.73	-45.98	2	5	-1	89	211.193	4	↓ MOL2 SDF SMILES Flexibase

46159126

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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)	5.62	11.72	-60	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.76	-14.05	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.8	-14.1	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

13542534

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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)	5.62	11.56	-61.01	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.6	-12.63	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.59	-13.15	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

38140512

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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)	5.62	11.67	-60.91	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.7	-12.43	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

38166909

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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)	5.62	11.21	-64.29	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.26	-15.93	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

19203131

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Popular Name: Enoxolone Enoxolone

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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)	5.62	11.48	-62.34	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.62	11.49	-61.44	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.52	-14.08	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

38166908

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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)	5.62	11.56	-62.42	1	4	-1	77	469.686	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	9.59	-14.46	2	4	0	75	470.694	1	↓ MOL2 SDF SMILES Flexibase

38557855

Analogs

6232716
6232720
6232752
6232755
13372351

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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)	5.44	13.99	-63.11	0	4	-1	74	467.67	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.44	12.04	-17.63	1	4	0	71	468.678	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.44	12.06	-17.8	1	4	0	71	468.678	1	↓ MOL2 SDF SMILES Flexibase

38557860

Analogs

6232716
6232720
6232752
6232755
13372351

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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)	5.44	13.92	-62.28	0	4	-1	74	467.67	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.44	12.04	-14.33	1	4	0	71	468.678	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.44	11.84	-13.62	1	4	0	71	468.678	1	↓ MOL2 SDF SMILES Flexibase

39560163

Analogs

13109235
13109236

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None

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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	5.37	-51.49	2	4	-1	81	331.432	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	3.35	-10.8	3	4	0	78	332.44	2	↓ MOL2 SDF SMILES Flexibase

39560162

Analogs

13109235
13109236

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None

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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	5.9	-49.88	2	4	-1	81	331.432	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	3.85	-9.65	3	4	0	78	332.44	2	↓ MOL2 SDF SMILES Flexibase

13109239

Analogs

13302421
13302422
39560162
39560163
39560164

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And 1 More

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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)	4.31	8.59	-53.78	1	3	-1	60	315.433	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	6.69	-9.26	2	3	0	58	316.441	2	↓ MOL2 SDF SMILES Flexibase

1644136

Analogs

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Toronto Research Chemicals
- F308920

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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)	-1.19	-5.83	-99.11	0	7	-2	115	272.234	5	↓ MOL2 SDF SMILES Flexibase

3977762

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Popular Name: emodic acid emodic acid

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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)	2.47	1.63	-50.38	3	7	-1	135	299.214	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	2.41	-89.09	2	7	-2	138	298.206	1	↓ MOL2 SDF SMILES Flexibase

73032

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And 33 More

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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)	1.51	5.75	-45.52	0	5	-1	68	239.247	6	↓ MOL2 SDF SMILES Flexibase

2527947

Analogs

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Popular Name: quinol sulfate quinol sulfate

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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)	-1.43	-7.99	-44.83	1	5	-1	86	189.168	2	↓ MOL2 SDF SMILES Flexibase

69555341

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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)	-0.44	7.47	-51.52	1	4	-1	69	266.342	7	↓ MOL2 SDF SMILES Flexibase

69555338

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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)	-0.44	7.47	-51.79	1	4	-1	69	266.342	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = himnp
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 'himnp' 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

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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