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)	0.27	1.88	-40.96	2	6	0	79	190.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	1.41	-38.08	1	6	-1	78	189.202	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	1.88	-31.52	3	6	1	81	191.218	3	↓ MOL2 SDF SMILES Flexibase

44931294

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Enamine BB Make on Demand
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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	1.88	-40.94	2	6	0	79	190.21	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	1.41	-38.06	1	6	-1	78	189.202	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	1.88	-31.56	3	6	1	81	191.218	3	↓ MOL2 SDF SMILES Flexibase

51692254

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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)	2.02	3.52	-38.3	1	5	-1	65	256.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.51	-7.71	2	5	0	66	257.219	4	↓ MOL2 SDF SMILES Flexibase

51692252

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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)	2.02	3.52	-38.35	1	5	-1	65	256.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.02	3.52	-7.69	2	5	0	66	257.219	4	↓ MOL2 SDF SMILES Flexibase

44931413

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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)	0.04	-0.14	-42.18	1	7	-1	99	266.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	0.11	-17.72	2	7	0	101	267.314	4	↓ MOL2 SDF SMILES Flexibase

44931412

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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)	0.04	-0.14	-41.03	1	7	-1	99	266.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	0.11	-17.51	2	7	0	101	267.314	4	↓ MOL2 SDF SMILES Flexibase

54186907

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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)	2.07	3.31	-33.12	1	5	-1	65	256.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	3.31	-6.14	2	5	0	66	257.219	4	↓ MOL2 SDF SMILES Flexibase

54186906

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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)	2.07	3.32	-33.13	1	5	-1	65	256.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	3.32	-6.15	2	5	0	66	257.219	4	↓ MOL2 SDF SMILES Flexibase

44930438

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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)	-1.24	-2.72	-43.64	1	9	-1	117	256.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.24	-2.73	-13.95	2	9	0	118	257.279	4	↓ MOL2 SDF SMILES Flexibase

44930437

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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)	-1.24	-2.59	-40.46	1	9	-1	117	256.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.24	-2.6	-13.38	2	9	0	118	257.279	4	↓ MOL2 SDF SMILES Flexibase

44930336

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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)	0.33	-1.38	-42.45	1	7	-1	99	258.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	-1.39	-11.73	2	7	0	101	259.316	4	↓ MOL2 SDF SMILES Flexibase

44930335

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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)	0.33	-1.3	-38.11	1	7	-1	99	258.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.33	-1.31	-10.88	2	7	0	101	259.316	4	↓ MOL2 SDF SMILES Flexibase

44930546

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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)	-0.69	-2.18	-41.59	1	8	-1	112	253.267	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.69	-2.19	-12.9	2	8	0	114	254.275	4	↓ MOL2 SDF SMILES Flexibase

44930545

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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)	-0.69	-2.11	-38.93	1	8	-1	112	253.267	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.69	-2.12	-12.48	2	8	0	114	254.275	4	↓ MOL2 SDF SMILES Flexibase

44930350

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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)	0.50	-0.7	-44.89	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	-0.46	-14.38	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930349

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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)	0.50	-0.31	-44.09	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.50	-0.07	-16.59	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930118

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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)	1.01	0.3	-39.52	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	0.54	-15	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930117

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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)	1.01	0.21	-42.9	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	0.45	-15.43	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930330

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44883045
44883048
44883057

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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)	0.38	-0.4	-42.08	1	7	-1	99	252.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	-0.16	-15.19	2	7	0	101	253.287	4	↓ MOL2 SDF SMILES Flexibase

44930329

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44883045
44883048
44883057

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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)	0.38	-0.32	-38.21	1	7	-1	99	252.279	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	-0.08	-14.65	2	7	0	101	253.287	4	↓ MOL2 SDF SMILES Flexibase

44930342

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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)	0.52	-0.33	-41.11	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	-0.09	-16.75	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930341

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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)	0.52	-0.25	-38.1	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	-0.01	-16.63	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930102

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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)	1.04	0.12	-40.7	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	0.36	-16.1	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930101

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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)	1.04	0.2	-37.5	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	0.44	-15.87	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930590

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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)	0.64	-0.63	-41.09	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	-0.39	-12.86	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930589

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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)	0.64	-0.24	-40.34	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	-0	-15.27	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930097

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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)	0.44	-1.1	-41.76	1	8	-1	108	282.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	-0.86	-15.56	2	8	0	110	283.313	5	↓ MOL2 SDF SMILES Flexibase

44930096

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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)	0.44	-1.01	-38.42	1	8	-1	108	282.305	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	-0.77	-14.98	2	8	0	110	283.313	5	↓ MOL2 SDF SMILES Flexibase

44930352

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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)	0.55	-0.33	-39.66	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	-0.09	-15.14	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930351

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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)	0.55	-0.25	-36.26	1	7	-1	99	270.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.55	-0.01	-14.61	2	7	0	101	271.277	4	↓ MOL2 SDF SMILES Flexibase

44930354

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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)	1.06	0.12	-39.45	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	0.36	-14.68	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930353

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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)	1.06	0.2	-36.12	1	7	-1	99	286.724	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	0.44	-14.23	2	7	0	101	287.732	4	↓ MOL2 SDF SMILES Flexibase

44930550

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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)	0.64	-0.27	-39.22	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	-0.04	-17.24	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930549

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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)	0.64	-0.19	-36.85	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	0.05	-17.21	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930242

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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)	-0.38	-2.11	-38.98	1	8	-1	112	271.257	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.38	-2.12	-11.06	2	8	0	114	272.265	4	↓ MOL2 SDF SMILES Flexibase

44930241

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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)	-0.38	-2.05	-36.23	1	8	-1	112	271.257	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.38	-2.07	-10.45	2	8	0	114	272.265	4	↓ MOL2 SDF SMILES Flexibase

44930552

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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)	0.64	-0.63	-42.13	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	-0.39	-14.48	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930551

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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)	0.64	-0.24	-41.86	1	7	-1	99	288.259	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	0	-15.18	2	7	0	101	289.267	4	↓ MOL2 SDF SMILES Flexibase

44930542

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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)	-1.31	-4.03	-42.43	2	9	-1	128	242.244	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.31	-4.05	-14.51	3	9	0	129	243.252	4	↓ MOL2 SDF SMILES Flexibase

44930541

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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)	-1.31	-3.91	-40.05	2	9	-1	128	242.244	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.31	-3.92	-14.13	3	9	0	129	243.252	4	↓ MOL2 SDF SMILES Flexibase

44930388

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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	-0.22	-42.12	1	8	-1	102	273.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	0.02	-16.11	2	8	0	104	274.35	4	↓ MOL2 SDF SMILES Flexibase

44930387

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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)	0.27	-0.28	-36.34	1	8	-1	102	273.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	-0.04	-14.27	2	8	0	104	274.35	4	↓ MOL2 SDF SMILES Flexibase

44930384

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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)	-0.24	-1.16	-37.25	1	8	-1	102	259.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	-1.32	-104.23	0	8	-2	104	258.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	-0.91	-12.82	2	8	0	104	260.323	4	↓ MOL2 SDF SMILES Flexibase

44930383

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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	-1.21	-37.25	1	8	-1	102	259.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	-1.31	-104.19	0	8	-2	104	258.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.24	-0.97	-13.26	2	8	0	104	260.323	4	↓ MOL2 SDF SMILES Flexibase

44930372

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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)	-0.74	-1.94	-41.86	1	8	-1	102	245.288	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	-1.7	-15.48	2	8	0	104	246.296	4	↓ MOL2 SDF SMILES Flexibase

44930371

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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)	-0.74	-2.02	-37.05	1	8	-1	102	245.288	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.74	-1.78	-14.14	2	8	0	104	246.296	4	↓ MOL2 SDF SMILES Flexibase

44930214

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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)	-0.47	-1.8	-36.01	1	8	-1	102	247.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	-1.58	-13.45	2	8	0	104	248.312	5	↓ MOL2 SDF SMILES Flexibase

44930213

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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)	-0.47	-1.89	-36.22	1	8	-1	102	247.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.47	-1.65	-13.52	2	8	0	104	248.312	5	↓ MOL2 SDF SMILES Flexibase

44930380

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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)	-1.15	-3.05	-41.53	1	8	-1	102	219.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	-3.31	-100.34	0	8	-2	104	218.242	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.15	-2.8	-15.52	2	8	0	104	220.258	4	↓ MOL2 SDF SMILES Flexibase

44930379

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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)	-1.15	-3.15	-36.33	1	8	-1	102	219.25	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.15	-3.3	-100.34	0	8	-2	104	218.242	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.15	-2.9	-14.2	2	8	0	104	220.258	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = yuchen2
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 'yuchen2' 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=yuchen2&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": "yuchen2"        

    });
</script>