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ZINC Item

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11813292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-6-isopropyl-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (4aR,8aS)-6-isopropyl-1-[(4-meth…

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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)	2.71	1.3	-48.38	1	4	1	34	317.453	4	↓ MOL2 SDF SMILES Flexibase

11813595

Analogs

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Popular Name: (4aR,8aS)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8 (4aR,8aS)-6-[(6-chloro-1,3-benzo…

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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)	4.75	2.62	-48.36	1	5	1	43	481.922	5	↓ MOL2 SDF SMILES Flexibase

11814131

Analogs

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Popular Name: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro (4aR,8aS)-1-[2-(2-fluorophenyl)e…

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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)	4.91	2.33	-60.6	1	4	1	34	423.552	7	↓ MOL2 SDF SMILES Flexibase

11814645

Analogs

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Popular Name: (4aR,8aS)-1-(2-diethylaminoethyl)-6-(4-methyl1,2,5-oxadiazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H (4aR,8aS)-1-(2-diethylaminoethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.32	1.89	-40.84	1	8	1	84	364.47	6	↓ MOL2 SDF SMILES Flexibase

11814786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3 (4aR,8aS)-6-[(4-fluorophenyl)met…

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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)	4.44	4.16	-57.72	1	3	1	25	421.458	5	↓ MOL2 SDF SMILES Flexibase

11814971

Analogs

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Popular Name: (4aR,8aS)-1-(3-hydroxypropyl)-6-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6- (4aR,8aS)-1-(3-hydroxypropyl)-6-…

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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)	2.40	-1.22	-53.09	2	5	1	54	359.49	7	↓ MOL2 SDF SMILES Flexibase

11815174

Analogs

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Popular Name: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(furan-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-napht (4aR,8aS)-1-[2-(3,4-dimethoxyphe…

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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)	1.54	1.4	-19.1	0	7	0	72	412.486	6	↓ MOL2 SDF SMILES Flexibase

11815502

Analogs

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Popular Name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[2-(2-phenylthiazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-napht (4aR,8aS)-1-(3-ethoxypropyl)-6-[…

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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)	3.43	-1.57	-21.46	0	6	0	63	441.597	8	↓ MOL2 SDF SMILES Flexibase

11838481

Analogs

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Popular Name: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(2-hydroxy-1-naphthyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthy (4aR,8aS)-1-(3-ethoxypropyl)-6-[…

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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)	3.72	-1.2	-48.74	2	5	1	54	397.539	7	↓ MOL2 SDF SMILES Flexibase

11838893

Analogs

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Popular Name: (4aR,8aS)-6-[(1,3-diphenylpyrazol-4-yl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-na (4aR,8aS)-6-[(1,3-diphenylpyrazo…

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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)	2.95	-1.08	-62.88	2	6	1	63	445.587	7	↓ MOL2 SDF SMILES Flexibase

11839512

Analogs

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Popular Name: (4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-6-[(5-methyl-2-thienyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H- (4aR,8aS)-1-[(3,4-dimethoxypheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	0.68	-59.15	1	5	1	43	415.579	6	↓ MOL2 SDF SMILES Flexibase

11839870

Analogs

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Popular Name: (4aR,8aS)-6-(4-morpholinobenzoyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1 (4aR,8aS)-6-(4-morpholinobenzoyl…

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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)	3.39	-0.99	-14.71	0	6	0	53	501.549	5	↓ MOL2 SDF SMILES Flexibase

11840624

Analogs

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Popular Name: (4aR,8aS)-6-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a (4aR,8aS)-6-[(E)-3-(3-fluorophen…

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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)	4.69	3.57	-14.63	0	4	0	41	460.471	5	↓ MOL2 SDF SMILES Flexibase

11973594

Analogs

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Popular Name: 3-[(4aR,8aS)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine 3-[(4aR,8aS)-2-oxo-1-[[4-(triflu…

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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)	2.32	1.91	-23.97	0	7	0	75	484.478	4	↓ MOL2 SDF SMILES Flexibase

11977334

Analogs

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Popular Name: (4aR,8aS)-6-[(5-methyl-2-furyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H (4aR,8aS)-6-[(5-methyl-2-furyl)m…

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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	2.48	-55.63	1	7	1	66	429.537	7	↓ MOL2 SDF SMILES Flexibase

11979819

Analogs

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Popular Name: (4aR,8aS)-6-[2-(2-phenylthiazol-4-yl)acetyl]-1-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naph (4aR,8aS)-6-[2-(2-phenylthiazol-…

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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)	2.96	-1.58	-24.46	0	6	0	66	446.576	5	↓ MOL2 SDF SMILES Flexibase

11980663

Analogs

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Popular Name: (4aR,8aS)-6-(3,4-dimethoxybenzoyl)-1-(2-methoxyethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2- (4aR,8aS)-6-(3,4-dimethoxybenzoy…

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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)	0.78	0.18	-17.71	0	7	0	68	376.453	6	↓ MOL2 SDF SMILES Flexibase

11982853

Analogs

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Popular Name: (4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[(E)-2-methyl-3-phenyl-prop-2-enyl]-4,4a,5,7,8,8a-hexahydro- (4aR,8aS)-1-[(4-methoxyphenyl)me…

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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)	4.94	1.89	-54.52	1	4	1	34	405.562	6	↓ MOL2 SDF SMILES Flexibase

11995747

Analogs

14993797

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Popular Name: (4aR,8aS)-1-(3-dimethylaminopropyl)-6-(2-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin- (4aR,8aS)-1-(3-dimethylaminoprop…

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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)	1.11	0.73	-90.88	2	5	2	42	332.492	6	↓ MOL2 SDF SMILES Flexibase

11996180

Analogs

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Popular Name: (4aR,8aS)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1 (4aR,8aS)-6-[(6-chloro-1,3-benzo…

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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)	2.64	-0.39	-53.32	1	6	1	56	414.913	4	↓ MOL2 SDF SMILES Flexibase

11997342

Analogs

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Popular Name: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(3-phenylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin (4aR,8aS)-1-[2-(2-fluorophenyl)e…

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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)	4.83	2.14	-58.17	1	3	1	25	395.542	7	↓ MOL2 SDF SMILES Flexibase

11997859

Analogs

39638839
39638840
39686894
39686895
39686896

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Popular Name: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naph (4aR,8aS)-6-[(4-ethoxyphenyl)met…

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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	2.19	-48.23	1	4	1	34	411.541	7	↓ MOL2 SDF SMILES Flexibase

11998671

Analogs

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Popular Name: (4aR,8aS)-6-[(2-methoxy-1-naphthyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4,4a,5,7,8,8a-hexahydr (4aR,8aS)-6-[(2-methoxy-1-naphth…

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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)	3.18	0.35	-54.26	1	6	1	54	450.603	7	↓ MOL2 SDF SMILES Flexibase

11999303

Analogs

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Popular Name: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[3-(3-methylpyrazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6 (4aR,8aS)-1-(2-cyclohexylethyl)-…

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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)	3.22	0.08	-13.58	0	6	0	58	400.567	6	↓ MOL2 SDF SMILES Flexibase

12001016

Analogs

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Popular Name: (4aR,8aS)-1-(2-cyclohexylethyl)-6-(pyridine-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin- (4aR,8aS)-1-(2-cyclohexylethyl)-…

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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)	3.19	-0.13	-12.6	0	5	0	54	369.509	4	↓ MOL2 SDF SMILES Flexibase

12001610

Analogs

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Popular Name: (4aR,8aS)-1-(2,2-diphenylethyl)-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-o (4aR,8aS)-1-(2,2-diphenylethyl)-…

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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)	4.07	1.24	-13.54	0	5	0	54	428.532	5	↓ MOL2 SDF SMILES Flexibase

12023263

Analogs

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Popular Name: (4aR,8aS)-6-[(1-thiazol-2-ylpyrrol-2-yl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a- (4aR,8aS)-6-[(1-thiazol-2-ylpyrr…

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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)	4.23	3.37	-45.48	1	5	1	43	475.56	6	↓ MOL2 SDF SMILES Flexibase

12023430

Analogs

34971320

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Popular Name: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[(1-methylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1, (4aR,8aS)-1-[2-(4-methoxyphenyl)…

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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	1.77	-50.63	1	5	1	39	382.528	6	↓ MOL2 SDF SMILES Flexibase

12025832

Analogs

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Popular Name: (4aR,8aS)-6-[[3-(o-tolyl)phenyl]methyl]-1-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyri (4aR,8aS)-6-[[3-(o-tolyl)phenyl]…

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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)	4.32	0.99	-61.11	1	4	1	38	426.584	5	↓ MOL2 SDF SMILES Flexibase

12026651

Analogs

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Popular Name: (4aR,8aS)-6-(3-furylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphth (4aR,8aS)-6-(3-furylmethyl)-1-[(…

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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)	1.96	2.78	-56.41	1	7	1	66	415.51	7	↓ MOL2 SDF SMILES Flexibase

12026797

Analogs

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Popular Name: (4aR,8aS)-6-(2-methoxybenzoyl)-1-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (4aR,8aS)-6-(2-methoxybenzoyl)-1…

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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)	1.87	-0.51	-19.45	0	6	0	63	379.46	4	↓ MOL2 SDF SMILES Flexibase

12026814

Analogs

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Popular Name: (4aR,8aS)-1-(3-dimethylaminopropyl)-6-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin- (4aR,8aS)-1-(3-dimethylaminoprop…

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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)	1.05	0.6	-101.26	2	5	2	42	332.492	6	↓ MOL2 SDF SMILES Flexibase

12026963

Analogs

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Popular Name: (4aR,8aS)-6-[2-(3-methylpyrazol-1-yl)acetyl]-1-(3-pyridylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naph (4aR,8aS)-6-[2-(3-methylpyrazol-…

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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)	0.37	-0.56	-26.74	0	7	0	71	367.453	4	↓ MOL2 SDF SMILES Flexibase

12027546

Analogs

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Popular Name: (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1 (4aR,8aS)-1-(3-imidazol-1-ylprop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.44	-0.17	-31.21	0	8	0	79	449.555	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	0.11	-57.3	1	8	1	80	450.563	6	↓ MOL2 SDF SMILES Flexibase

12027678

Analogs

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Popular Name: (4aR,8aS)-1-(3-pyridylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphth (4aR,8aS)-1-(3-pyridylmethyl)-6-…

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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)	0.61	-3.7	-14.23	0	7	0	79	357.439	3	↓ MOL2 SDF SMILES Flexibase

12029493

Analogs

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Popular Name: (4aR,8aS)-1-(1,3-benzodioxol-5-ylmethyl)-6-[[5-(4-chlorophenyl)-2-furyl]methyl]-4,4a,5,7,8,8a-hexahy (4aR,8aS)-1-(1,3-benzodioxol-5-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.13	0.87	-54.82	1	6	1	56	479.984	5	↓ MOL2 SDF SMILES Flexibase

12031624

Analogs

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Popular Name: (4aR,8aS)-6-[[3-(4-chlorophenoxy)phenyl]methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-n (4aR,8aS)-6-[[3-(4-chlorophenoxy…

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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	-1.52	-61.11	2	5	1	54	429.968	7	↓ MOL2 SDF SMILES Flexibase

12034359

Analogs

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Popular Name: (4aR,8aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahy (4aR,8aS)-6-[(2,4-dimethoxypheny…

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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)	4.30	3.74	-47.93	1	5	1	43	463.52	7	↓ MOL2 SDF SMILES Flexibase

12034532

Analogs

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Popular Name: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(9-methylcarbazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1 (4aR,8aS)-1-[2-(4-methoxyphenyl)…

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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)	4.58	0.82	-20.59	0	6	0	55	495.623	5	↓ MOL2 SDF SMILES Flexibase

12036040

Analogs

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Popular Name: (4aR,8aS)-6-[(2,5-dimethylphenyl)methyl]-1-(3-ethoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyri (4aR,8aS)-6-[(2,5-dimethylphenyl…

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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)	3.44	1.23	-48.21	1	4	1	34	359.534	7	↓ MOL2 SDF SMILES Flexibase

12036866

Analogs

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Popular Name: (4aR,8aS)-6-(benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridi (4aR,8aS)-6-(benzothiophen-2-ylm…

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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)	3.18	-0.36	-50.33	1	4	1	34	359.515	5	↓ MOL2 SDF SMILES Flexibase

12037212

Analogs

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Popular Name: (4aR,8aS)-6-(9H-fluoren-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-napht (4aR,8aS)-6-(9H-fluoren-2-ylmeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	1.23	-57.49	1	4	1	34	453.606	5	↓ MOL2 SDF SMILES Flexibase

12037514

Analogs

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Popular Name: (4aR,8aS)-6-[(2,6-difluorophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahyd (4aR,8aS)-6-[(2,6-difluorophenyl…

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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)	4.51	4.64	-46.97	1	3	1	25	439.448	5	↓ MOL2 SDF SMILES Flexibase

12038337

Analogs

14966135
36757095
60090589
60090590
60090592

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-isobutyl-6-isopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (4aR,8aS)-1-isobutyl-6-isopropyl…

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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)	2.38	1.5	-43.76	1	3	1	25	253.41	3	↓ MOL2 SDF SMILES Flexibase

12038667

Analogs

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Popular Name: (4aR,8aS)-6-(4-methoxybenzoyl)-1-[2-(2-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyri (4aR,8aS)-6-(4-methoxybenzoyl)-1…

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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)	3.02	0.33	-14.84	0	6	0	59	422.525	6	↓ MOL2 SDF SMILES Flexibase

12040266

Analogs

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Popular Name: (4aR,8aS)-1-(cyclohexylmethyl)-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-on (4aR,8aS)-1-(cyclohexylmethyl)-6…

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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)	3.17	0.48	-13.27	0	5	0	54	344.455	3	↓ MOL2 SDF SMILES Flexibase

12040443

Analogs

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Popular Name: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-(2-methylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyri (4aR,8aS)-1-[2-(2-fluorophenyl)e…

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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)	2.95	1.3	-11.79	0	4	0	41	346.446	4	↓ MOL2 SDF SMILES Flexibase

12040603

Analogs

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Popular Name: (4aR,8aS)-6-(2-adamantyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-napht (4aR,8aS)-6-(2-adamantyl)-1-[[3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.63	3.2	-53.07	1	3	1	25	447.565	4	↓ MOL2 SDF SMILES Flexibase

12041230

Analogs

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Popular Name: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(3-methyl-2-thienyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthy (4aR,8aS)-1-(cyclohexylmethyl)-6…

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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)	4.55	0.38	-52.72	1	3	1	25	361.575	4	↓ MOL2 SDF SMILES Flexibase

12042275

Analogs

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Popular Name: (4aR,8aS)-6-[(E)-2-methyl-3-phenyl-prop-2-enyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a- (4aR,8aS)-6-[(E)-2-methyl-3-phen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	3.95	-50.93	1	3	1	25	443.533	6	↓ MOL2 SDF SMILES Flexibase

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