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)	0.33	0.66	-33.16	1	6	-1	82	216.652	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	0.81	-9.81	2	6	0	84	217.66	4	↓ MOL2 SDF SMILES Flexibase

78914740

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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)	1.53	5.69	-43.07	0	6	-1	73	272.332	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	5.84	-16.43	1	6	0	75	273.34	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	5.69	-11.18	1	6	0	75	273.34	5	↓ MOL2 SDF SMILES Flexibase

87391620

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Enamine BB Make on Demand
- BBV-42925612

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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)	1.92	3.32	-40.42	0	5	-1	66	222.297	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	3.46	-12.83	1	5	0	67	223.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	3.31	-7.47	1	5	0	67	223.305	3	↓ MOL2 SDF SMILES Flexibase

19729473

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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	2.99	-40.82	3	5	0	80	231.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.73	-39.44	2	5	-1	79	230.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.13	-62.27	4	5	1	82	232.311	3	↓ MOL2 SDF SMILES Flexibase

19729474

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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	3.13	-40.67	3	5	0	80	231.303	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.8	-36.34	2	5	-1	79	230.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.25	-54.93	4	5	1	82	232.311	3	↓ MOL2 SDF SMILES Flexibase

44929427

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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)	1.65	3.58	-36.44	1	6	-1	82	258.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	3.73	-10.67	2	6	0	84	259.313	4	↓ MOL2 SDF SMILES Flexibase

14806906

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42191859

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And 3 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)	3.07	5.17	-40.41	0	4	-1	53	201.253	2	↓ MOL2 SDF SMILES Flexibase

20272714

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Molport BB
- MolPort-008-421-773

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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)	1.52	2.31	-55.09	1	6	-1	86	218.24	2	↓ MOL2 SDF SMILES Flexibase

19203502

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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)	3.06	4.89	-40.67	0	5	-1	62	231.279	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	4.92	-8.35	1	5	0	64	232.287	3	↓ MOL2 SDF SMILES Flexibase

83501969

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And 3 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)	2.23	3.11	-49.35	1	7	-1	91	260.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	3.2	-14.38	2	7	0	93	261.285	4	↓ MOL2 SDF SMILES Flexibase

39091278

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And 4 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)	-0.05	-0.43	-34.42	1	7	-1	91	198.206	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	-0.29	-9.43	2	7	0	93	199.214	4	↓ MOL2 SDF SMILES Flexibase

34219002

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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)	0.79	3.58	-41.3	0	7	-1	82	252.298	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.79	-11.72	1	7	0	84	253.306	3	↓ MOL2 SDF SMILES Flexibase

34219001

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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)	0.79	3.56	-41.28	0	7	-1	82	252.298	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.77	-11.7	1	7	0	84	253.306	3	↓ MOL2 SDF SMILES Flexibase

79069514

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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)	0.52	2.74	-40.79	0	7	-1	82	238.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	2.74	-10.47	1	7	0	84	239.279	3	↓ MOL2 SDF SMILES Flexibase

79069510

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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)	0.52	2.77	-38.92	0	7	-1	82	238.271	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	2.75	-9.28	1	7	0	84	239.279	3	↓ MOL2 SDF SMILES Flexibase

91301732

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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)	0.25	2.07	-36.09	0	7	-1	82	224.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.25	2.07	-9.14	1	7	0	84	225.252	3	↓ MOL2 SDF SMILES Flexibase

70243126

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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)	1.75	3.31	-40.53	1	6	-1	82	244.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	3.45	-11.53	2	6	0	84	245.286	3	↓ MOL2 SDF SMILES Flexibase

49255245

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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	3	-36.99	0	4	-1	53	153.209	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.51	3	-4.61	1	4	0	54	154.217	3	↓ MOL2 SDF SMILES Flexibase

20495842

Analogs

37013770
37013771
37044781
37044782
37044793

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Otava (Virtual)
- 4520722

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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)	2.49	4.39	-55.29	1	6	-1	82	258.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	4.52	-14.07	2	6	0	84	259.313	4	↓ MOL2 SDF SMILES Flexibase

74803957

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Otava (Virtual)
- 4520593

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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	4.47	-45	1	6	-1	82	258.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	4.56	-13.25	2	6	0	84	259.313	4	↓ MOL2 SDF SMILES Flexibase

44929303

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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)	0.21	0.84	-34.83	1	6	-1	82	196.234	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	0.98	-9.75	2	6	0	84	197.242	4	↓ MOL2 SDF SMILES Flexibase

34155547

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Enamine BB Make on Demand
- BBV-38079612

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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)	1.24	2	-37.62	0	4	-1	53	139.182	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	2.42	-8.28	1	4	0	54	140.19	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	2.01	-4.75	1	4	0	54	140.19	2	↓ MOL2 SDF SMILES Flexibase

83781236

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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)	2.34	4.88	-37.99	0	4	-1	53	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.1	-6.91	1	4	0	54	208.309	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.88	-4.27	1	4	0	54	208.309	2	↓ MOL2 SDF SMILES Flexibase

41052017

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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	-0.67	-41.02	3	5	0	80	155.205	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.45	-0.34	-51.74	4	5	1	82	156.213	2	↓ MOL2 SDF SMILES Flexibase

41052016

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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	-0.68	-41	3	5	0	80	155.205	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.45	-0.16	-57.73	4	5	1	82	156.213	2	↓ MOL2 SDF SMILES Flexibase

20495797

Analogs

37044785
37044796
37102028
37102087
37102147

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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)	2.22	3.75	-56.48	1	6	-1	82	244.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	3.88	-14.45	2	6	0	84	245.286	3	↓ MOL2 SDF SMILES Flexibase

74803905

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Otava (Virtual)
- 4520539

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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)	2.25	3.81	-45.16	1	6	-1	82	244.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	3.9	-14.01	2	6	0	84	245.286	3	↓ MOL2 SDF SMILES Flexibase

44927075

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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)	0.27	0.18	-35.66	1	6	-1	82	182.207	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	0.33	-10.13	2	6	0	84	183.215	3	↓ MOL2 SDF SMILES Flexibase

20074831

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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)	1.06	1.53	-38.11	0	4	-1	53	125.155	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	1.55	-7.08	1	4	0	54	126.163	1	↓ MOL2 SDF SMILES Flexibase

15774447

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Florida Heterocyclic Compounds
- 19921

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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)	1.18	2.35	-49.3	0	7	-1	83	228.239	2	↓ MOL2 SDF SMILES Flexibase

15774449

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26517036

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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	4.19	-39.58	0	4	-1	53	187.226	2	↓ MOL2 SDF SMILES Flexibase

42191875

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6658049

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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)	0.82	2.12	-40.81	2	5	-1	79	202.241	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	2.21	-9.73	3	5	0	80	203.249	2	↓ MOL2 SDF SMILES Flexibase

86070823

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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)	0.12	-0.17	-39.78	0	5	-1	62	141.154	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	-0.07	-6.25	1	5	0	64	142.162	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	-0.17	-6.39	1	5	0	64	142.162	2	↓ MOL2 SDF SMILES Flexibase

63110935

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And 2 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)	1.36	2.49	-34.68	1	7	-1	91	260.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	2.49	-7.03	2	7	0	93	261.285	5	↓ MOL2 SDF SMILES Flexibase

70996068

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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)	-0.54	-0.86	-57.83	2	6	0	73	196.258	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	-2.21	-38.73	1	6	-1	68	195.25	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	-0.87	-41.02	3	6	1	74	197.266	2	↓ MOL2 SDF SMILES Flexibase

40397103

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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)	-0.45	-1.8	-40.5	3	5	0	80	127.151	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.45	-2.04	-34.56	2	5	-1	79	126.143	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.45	-1.81	-41.62	4	5	1	82	128.159	1	↓ MOL2 SDF SMILES Flexibase

37013765

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6730733

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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)	1.49	3.07	-53.39	1	6	-1	82	250.669	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	3.15	-17.67	2	6	0	84	251.677	3	↓ MOL2 SDF SMILES Flexibase

37013764

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6730733

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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)	1.49	3.07	-53.26	1	6	-1	82	250.669	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	3.15	-17.62	2	6	0	84	251.677	3	↓ MOL2 SDF SMILES Flexibase

44929198

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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)	0.28	2.41	-38.06	1	7	-1	91	246.25	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	2.55	-14.5	2	7	0	93	247.258	5	↓ MOL2 SDF SMILES Flexibase

44929197

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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)	0.28	2.41	-38.08	1	7	-1	91	246.25	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.28	2.55	-14.63	2	7	0	93	247.258	5	↓ MOL2 SDF SMILES Flexibase

44928186

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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)	0.93	2.93	-36.97	1	7	-1	91	280.695	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	3.07	-13.3	2	7	0	93	281.703	5	↓ MOL2 SDF SMILES Flexibase

44928185

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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)	0.93	2.93	-37.81	1	7	-1	91	280.695	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	3.07	-15.48	2	7	0	93	281.703	5	↓ MOL2 SDF SMILES Flexibase

44931105

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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)	-0.80	-0.57	-34.7	1	6	-1	82	188.598	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.80	-0.42	-10.78	2	6	0	84	189.606	3	↓ MOL2 SDF SMILES Flexibase

44931104

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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)	-0.80	-0.57	-34.7	1	6	-1	82	188.598	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.80	-0.42	-11.69	2	6	0	84	189.606	3	↓ MOL2 SDF SMILES Flexibase

5373112

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5368511

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Florida Heterocyclic Compounds
- 19022

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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)	0.73	1.64	-45.13	0	7	-1	83	214.212	2	↓ MOL2 SDF SMILES Flexibase

5368511

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5373112

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Florida Heterocyclic Compounds
- 19022

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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)	0.73	1.64	-45.15	0	7	-1	83	214.212	2	↓ MOL2 SDF SMILES Flexibase

44923525

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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)	0.87	3.25	-36.68	2	5	0	69	203.249	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.08	-39.03	1	5	-1	65	202.241	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	3.25	-40.7	3	5	1	71	204.257	4	↓ MOL2 SDF SMILES Flexibase

44923523

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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)	0.87	3.25	-36.69	2	5	0	69	203.249	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	1.97	-37.11	1	5	-1	65	202.241	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.87	3.25	-40.72	3	5	1	71	204.257	4	↓ MOL2 SDF SMILES Flexibase

44887798

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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)	0.76	1.91	-43.57	2	7	0	88	247.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.74	-42.54	1	7	-1	83	246.25	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	1.91	-48.51	3	7	1	90	248.266	4	↓ MOL2 SDF SMILES Flexibase

44887796

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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)	0.76	1.91	-43.38	2	7	0	88	247.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.64	-39.16	1	7	-1	83	246.25	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	1.91	-48.73	3	7	1	90	248.266	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = yuchen1
filter.purchasability = purchasable

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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 'yuchen1' 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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        "catalog.name": "yuchen1"        

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