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)	-0.50	0.93	-33.65	6	6	1	103	277.348	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.50	-1.17	-9.97	5	6	0	101	276.34	7	↓ MOL2 SDF SMILES Flexibase

35366793

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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)	-0.67	1.27	-35.35	6	6	1	103	291.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.67	-0.28	-15.1	5	6	0	101	290.367	7	↓ MOL2 SDF SMILES Flexibase

35366794

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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)	-0.67	1.37	-30.94	6	6	1	103	291.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.67	-0.3	-15.59	5	6	0	101	290.367	7	↓ MOL2 SDF SMILES Flexibase

35366872

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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)	-0.12	1.17	-33.08	6	6	1	103	277.348	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	-1.02	-8.96	5	6	0	101	276.34	7	↓ MOL2 SDF SMILES Flexibase

35366929

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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)	-0.29	2.11	-33.99	6	6	1	103	291.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.01	-12.91	5	6	0	101	290.367	7	↓ MOL2 SDF SMILES Flexibase

35366930

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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)	-0.29	1.57	-30.5	6	6	1	103	291.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	-0.39	-13.74	5	6	0	101	290.367	7	↓ MOL2 SDF SMILES Flexibase

52926286

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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)	1.52	6.54	-14.01	1	6	0	78	277.324	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.9	-59.26	2	6	1	83	278.332	7	↓ MOL2 SDF SMILES Flexibase

52926323

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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	5.71	-14.91	1	6	0	78	263.297	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	7.06	-59.72	2	6	1	83	264.305	6	↓ MOL2 SDF SMILES Flexibase

52926377

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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)	1.23	4.68	-12.41	2	6	0	87	263.297	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	5.93	-55.18	3	6	1	92	264.305	6	↓ MOL2 SDF SMILES Flexibase

52926378

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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)	1.23	4.77	-15.3	2	6	0	87	263.297	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	5.93	-55.13	3	6	1	92	264.305	6	↓ MOL2 SDF SMILES Flexibase

36127708

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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)	0.85	4.57	-120.23	5	4	2	61	249.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	4.2	-36.98	4	4	1	60	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	2.67	-49.96	4	4	1	60	248.35	6	↓ MOL2 SDF SMILES Flexibase

36127709

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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)	0.90	4.53	-94.66	5	4	2	61	249.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	4.13	-42.03	4	4	1	60	248.35	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	2.29	-47.54	4	4	1	60	248.35	6	↓ MOL2 SDF SMILES Flexibase

36127711

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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)	0.99	4.59	-97.03	5	4	2	61	267.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.34	-52.02	4	4	1	60	266.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.19	-40.12	4	4	1	60	266.34	6	↓ MOL2 SDF SMILES Flexibase

36127712

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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)	0.99	4.62	-107.03	5	4	2	61	267.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.14	-55.89	4	4	1	60	266.34	6	↓ MOL2 SDF SMILES Flexibase

53897068

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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)	1.56	4.7	-12.57	1	4	0	56	261.3	5	↓ MOL2 SDF SMILES Flexibase

53906519

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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)	1.56	4.49	-11.66	1	4	0	56	261.3	5	↓ MOL2 SDF SMILES Flexibase

58003823

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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)	2.48	6.83	-9.35	1	3	0	32	300.324	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	8.09	-52.69	2	3	1	37	301.332	7	↓ MOL2 SDF SMILES Flexibase

63001772

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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)	0.76	2.79	-12.01	2	4	0	53	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.88	-43.36	3	4	1	57	249.334	6	↓ MOL2 SDF SMILES Flexibase

63001773

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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)	0.76	2.7	-11.64	2	4	0	53	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.87	-43.22	3	4	1	57	249.334	6	↓ MOL2 SDF SMILES Flexibase

63001961

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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)	1.14	3.6	-11.08	2	4	0	53	262.353	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.62	-42.61	3	4	1	57	263.361	7	↓ MOL2 SDF SMILES Flexibase

63001962

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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)	1.14	3.51	-10.79	2	4	0	53	262.353	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	4.61	-42.46	3	4	1	57	263.361	7	↓ MOL2 SDF SMILES Flexibase

63002777

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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)	0.85	1.74	-10.34	3	4	0	61	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.74	-38.82	4	4	1	66	249.334	6	↓ MOL2 SDF SMILES Flexibase

63002778

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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)	0.85	1.84	-11.09	3	4	0	61	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.62	-36.47	4	4	1	66	249.334	6	↓ MOL2 SDF SMILES Flexibase

63002779

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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)	0.85	1.69	-8.94	3	4	0	61	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.64	-36.43	4	4	1	66	249.334	6	↓ MOL2 SDF SMILES Flexibase

63002780

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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)	0.85	1.73	-11.05	3	4	0	61	248.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.72	-38.81	4	4	1	66	249.334	6	↓ MOL2 SDF SMILES Flexibase

63003050

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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)	1.02	1.12	-11.25	3	4	0	61	234.299	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	2.22	-43.09	4	4	1	66	235.307	6	↓ MOL2 SDF SMILES Flexibase

63003051

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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)	1.02	1.02	-10.85	3	4	0	61	234.299	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	2.22	-43.12	4	4	1	66	235.307	6	↓ MOL2 SDF SMILES Flexibase

55015870

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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)	0.97	3.27	-53.32	4	4	1	60	262.377	7	↓ MOL2 SDF SMILES Flexibase

55015872

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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)	0.97	2.84	-58.86	4	4	1	60	262.377	7	↓ MOL2 SDF SMILES Flexibase

55016862

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.21	4.45	-10.16	2	4	0	65	243.31	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.68	-48.2	3	4	1	69	244.318	6	↓ MOL2 SDF SMILES Flexibase

55016865

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.21	4.43	-9.32	2	4	0	65	243.31	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.68	-48.04	3	4	1	69	244.318	6	↓ MOL2 SDF SMILES Flexibase

55020619

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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)	1.36	4.97	-12.29	1	4	0	56	257.337	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.24	-39.57	2	4	1	57	258.345	6	↓ MOL2 SDF SMILES Flexibase

55020621

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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)	1.36	5.12	-12.15	1	4	0	56	257.337	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.21	-39.39	2	4	1	57	258.345	6	↓ MOL2 SDF SMILES Flexibase

55025385

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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)	1.08	3.76	-12.17	3	4	0	58	291.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.8	-44.73	4	4	1	60	292.428	7	↓ MOL2 SDF SMILES Flexibase

55025386

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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)	1.08	4.43	-15.5	3	4	0	58	291.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.8	-40.58	4	4	1	60	292.428	7	↓ MOL2 SDF SMILES Flexibase

69664526

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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)	2.57	7.1	-9.51	0	3	0	24	300.324	6	↓ MOL2 SDF SMILES Flexibase

69664528

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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)	2.57	7.12	-9.41	0	3	0	24	300.324	6	↓ MOL2 SDF SMILES Flexibase

65958420

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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)	2.04	5.69	-9.91	1	3	0	32	260.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.77	-43.86	2	3	1	34	261.32	6	↓ MOL2 SDF SMILES Flexibase

67457344

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7792009

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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)	1.84	8.46	-37.02	1	4	1	34	277.388	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.19	-10.46	0	4	0	33	276.38	7	↓ MOL2 SDF SMILES Flexibase

67457631

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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)	2.13	8.83	-37.16	1	3	1	25	261.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.13	-9.06	0	3	0	24	260.381	6	↓ MOL2 SDF SMILES Flexibase

70198508

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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)	2.58	4.47	-9.04	2	3	0	41	272.27	6	↓ MOL2 SDF SMILES Flexibase

70198509

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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)	2.58	4.45	-9.02	2	3	0	41	272.27	6	↓ MOL2 SDF SMILES Flexibase

49292295

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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)	0.99	6.93	-101.52	4	4	2	52	277.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	6.63	-42.13	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.79	-45.94	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase

49292330

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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)	1.35	7.72	-111.63	4	4	2	52	291.439	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	7.4	-33.32	3	4	1	51	290.431	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	7.25	-37.26	3	4	1	51	290.431	8	↓ MOL2 SDF SMILES Flexibase

49292332

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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)	0.97	6.98	-121.43	4	4	2	52	277.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.18	-48.98	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	6.68	-40.83	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase

49292334

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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)	1.02	7.02	-94.54	4	4	2	52	277.412	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	6.61	-41.32	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	4.68	-47.65	3	4	1	51	276.404	7	↓ MOL2 SDF SMILES Flexibase

49302920

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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	6.76	-40.12	3	4	1	51	262.377	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15610
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 = 15610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15610&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": "15610"        

    });
</script>

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