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66070468

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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)	4.00	6.8	-15.54	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	7.41	-38.82	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070469

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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)	4.00	6.72	-15.59	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	7.33	-37.49	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070470

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43461311
43461312

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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)	3.60	8.8	-14.33	1	5	0	51	354.45	8	↓ MOL2 SDF SMILES Flexibase

66070471

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43461311
43461312

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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)	3.60	8.72	-14.4	1	5	0	51	354.45	8	↓ MOL2 SDF SMILES Flexibase

66070478

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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)	3.77	6.94	-14.01	2	5	0	60	340.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	7.56	-36.6	3	5	1	64	341.431	7	↓ MOL2 SDF SMILES Flexibase

66070479

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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)	3.77	6.87	-14.05	2	5	0	60	340.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	7.47	-35.57	3	5	1	64	341.431	7	↓ MOL2 SDF SMILES Flexibase

66070480

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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)	3.35	6.27	-14.17	2	5	0	60	326.396	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.88	-36.58	3	5	1	64	327.404	7	↓ MOL2 SDF SMILES Flexibase

66070481

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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)	3.35	6.19	-14.16	2	5	0	60	326.396	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.8	-35.61	3	5	1	64	327.404	7	↓ MOL2 SDF SMILES Flexibase

66070482

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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)	3.98	6.91	-11.89	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	7.53	-34.55	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070483

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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)	3.98	6.83	-11.79	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	7.44	-33.72	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070484

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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)	4.03	6.8	-13.75	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.41	-38.7	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070485

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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)	4.03	6.72	-13.74	2	5	0	60	360.841	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.33	-37.44	3	5	1	64	361.849	7	↓ MOL2 SDF SMILES Flexibase

66070486

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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)	4.17	7.5	-14.23	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.11	-36.55	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070487

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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)	4.17	7.42	-14.35	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.03	-35.53	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070488

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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)	4.17	7.83	-14.23	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.45	-36.89	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070489

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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)	4.17	7.76	-14.28	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.36	-35.6	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070490

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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)	3.78	6.49	-14.84	2	6	0	69	370.449	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	7.11	-38.45	3	6	1	73	371.457	9	↓ MOL2 SDF SMILES Flexibase

66070491

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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)	3.78	6.42	-14.81	2	6	0	69	370.449	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	7.02	-37.4	3	6	1	73	371.457	9	↓ MOL2 SDF SMILES Flexibase

66070496

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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)	3.51	6.35	-14.31	2	5	0	60	344.386	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	6.96	-39.52	3	5	1	64	345.394	7	↓ MOL2 SDF SMILES Flexibase

66070497

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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)	3.51	6.27	-14.37	2	5	0	60	344.386	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	6.87	-38.3	3	5	1	64	345.394	7	↓ MOL2 SDF SMILES Flexibase

66070502

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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	5.56	-14.93	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	6.17	-38.55	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070503

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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	5.48	-14.95	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	6.09	-37.53	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070504

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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)	3.61	8.53	-13.46	2	5	0	60	368.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.18	-36.62	3	5	1	64	369.485	7	↓ MOL2 SDF SMILES Flexibase

66070505

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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)	3.61	8.45	-13.47	2	5	0	60	368.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.1	-35.54	3	5	1	64	369.485	7	↓ MOL2 SDF SMILES Flexibase

66070506

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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)	2.12	3.5	-15.94	4	7	0	103	369.421	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	4.12	-34	5	7	1	107	370.429	8	↓ MOL2 SDF SMILES Flexibase

66070507

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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)	2.12	3.42	-15.88	4	7	0	103	369.421	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	4.04	-33.61	5	7	1	107	370.429	8	↓ MOL2 SDF SMILES Flexibase

66070512

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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)	4.17	7.61	-14.18	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.23	-36.6	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070513

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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)	4.17	7.53	-14.21	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.14	-35.58	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070514

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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)	4.17	7.79	-14.23	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.41	-36.98	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070515

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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)	4.17	7.72	-14.14	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.17	8.32	-35.87	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070522

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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)	3.80	6.94	-14.17	2	5	0	60	340.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	7.56	-36.53	3	5	1	64	341.431	7	↓ MOL2 SDF SMILES Flexibase

66070523

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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)	3.80	6.87	-14.24	2	5	0	60	340.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	7.47	-35.56	3	5	1	64	341.431	7	↓ MOL2 SDF SMILES Flexibase

66070542

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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)	3.38	5.57	-14.26	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	6.18	-37.65	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070543

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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)	3.38	5.49	-14.3	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	6.09	-36.67	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070568

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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)	4.15	7.68	-14.21	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	8.3	-37.06	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070569

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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)	4.15	7.61	-14.22	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	8.21	-36.01	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070572

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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)	3.23	7.96	-14.87	1	5	0	51	340.423	7	↓ MOL2 SDF SMILES Flexibase

66070573

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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)	3.23	7.89	-14.72	1	5	0	51	340.423	7	↓ MOL2 SDF SMILES Flexibase

66070578

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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)	3.36	5.71	-13.57	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.33	-35.12	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070579

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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)	3.36	5.63	-13.52	2	6	0	69	356.422	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.24	-34.23	3	6	1	73	357.43	8	↓ MOL2 SDF SMILES Flexibase

66070580

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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)	3.73	6.63	-13.24	2	6	0	69	370.449	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	7.25	-34.6	3	6	1	73	371.457	9	↓ MOL2 SDF SMILES Flexibase

66070581

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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)	3.73	6.56	-13.12	2	6	0	69	370.449	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	7.16	-33.91	3	6	1	73	371.457	9	↓ MOL2 SDF SMILES Flexibase

66070590

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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)	3.46	6.38	-12.37	2	5	0	60	344.386	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7	-35.07	3	5	1	64	345.394	7	↓ MOL2 SDF SMILES Flexibase

66070591

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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)	3.46	6.3	-12.3	2	5	0	60	344.386	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	6.91	-34.23	3	5	1	64	345.394	7	↓ MOL2 SDF SMILES Flexibase

66070592

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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)	3.21	8.13	-14.04	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.75	-36.91	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070593

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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)	3.21	8.05	-13.96	2	5	0	60	354.45	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	8.66	-35.69	3	5	1	64	355.458	7	↓ MOL2 SDF SMILES Flexibase

66070604

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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)	3.68	8.77	-13.66	2	5	0	60	368.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.37	-36.78	3	5	1	64	369.485	8	↓ MOL2 SDF SMILES Flexibase

66070605

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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)	3.68	8.69	-13.65	2	5	0	60	368.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	9.29	-35.51	3	5	1	64	369.485	8	↓ MOL2 SDF SMILES Flexibase

66070652

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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)	4.34	8.4	-13.32	2	5	0	60	368.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	9.02	-36.68	3	5	1	64	369.485	8	↓ MOL2 SDF SMILES Flexibase

66070653

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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)	4.34	8.32	-13.33	2	5	0	60	368.477	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	8.94	-35.42	3	5	1	64	369.485	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 467891
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 467891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=467891&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "467891"        

    });
</script>

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