ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

192

Analogs

2010690

Draw Identity 99% 90% 80% 70%

Popular Name: Ciclindole Ciclindole

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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)	2.83	0.67	-38.94	2	2	1	20	215.32	1	↓ MOL2 SDF SMILES Flexibase

312

Analogs

2007119

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Popular Name: USAN) USAN)

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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)	2.09	2.16	-42.56	2	2	1	20	251.3	1	↓ MOL2 SDF SMILES Flexibase

574

Analogs

2008674

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Popular Name: USAN) USAN)

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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)	4.01	1.88	-52.7	0	5	-1	71	348.378	3	↓ MOL2 SDF SMILES Flexibase

46671188

Analogs

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Popular Name: [4-(benzenesulfonyl)piperazin-1-yl]-[(6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl]methanone [4-(benzenesulfonyl)piperazin-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)	3.28	9.25	-13.8	1	6	0	73	437.565	3	↓ MOL2 SDF SMILES Flexibase

46671190

Analogs

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Popular Name: [4-(benzenesulfonyl)piperazin-1-yl]-[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl]methanone [4-(benzenesulfonyl)piperazin-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)	3.28	9.25	-13.85	1	6	0	73	437.565	3	↓ MOL2 SDF SMILES Flexibase

46672388

Analogs

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Popular Name: (6R)-N-[(2-hydroxy-5-nitro-phenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (6R)-N-[(2-hydroxy-5-nitro-pheny…

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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	7.72	-14.2	3	7	0	111	379.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.48	-37.06	2	7	-1	114	378.408	4	↓ MOL2 SDF SMILES Flexibase

46672390

Analogs

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Popular Name: (6S)-N-[(2-hydroxy-5-nitro-phenyl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (6S)-N-[(2-hydroxy-5-nitro-pheny…

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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	7.72	-14.22	3	7	0	111	379.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.48	-37.07	2	7	-1	114	378.408	4	↓ MOL2 SDF SMILES Flexibase

71523834

Analogs

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Popular Name: 4-sulfamoyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide 4-sulfamoyl-N-(6,7,8,9-tetrahydr…

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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)	2.60	4.04	-15.81	4	6	0	105	383.473	4	↓ MOL2 SDF SMILES Flexibase

71575993

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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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)	2.24	5.97	-57.92	3	6	1	83	390.529	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	3.55	-19.57	2	6	0	82	389.521	5	↓ MOL2 SDF SMILES Flexibase

71575997

Analogs

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Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide 2-[[(3S)-1,1-dioxothiolan-3-yl]-…

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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)	2.24	6.01	-60.05	3	6	1	83	390.529	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	3.81	-20.05	2	6	0	82	389.521	5	↓ MOL2 SDF SMILES Flexibase

53299117

Analogs

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Popular Name: 7-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole 7-(trifluoromethyl)-2,3,4,9-tetr…

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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)	4.21	7.96	-4.42	1	1	0	16	239.24	1	↓ MOL2 SDF SMILES Flexibase

53309308

Analogs

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Popular Name: N-allyl-2-[4-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(6,7,8,9-tetrahydro…

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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)	2.42	6.35	-16.71	2	6	0	68	380.492	5	↓ MOL2 SDF SMILES Flexibase

11534427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)ethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carb N-[2-(1,7-diazabicyclo[4.3.0]non…

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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)	3.91	-1.83	-21.22	2	5	0	62	358.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.79	-38.42	3	5	1	63	359.453	4	↓ MOL2 SDF SMILES Flexibase

11804993

Analogs

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Popular Name: (1S)-6-amino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1S)-6-amino-2,3,4,9-tetrahydro-…

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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)	1.42	4.57	-48.87	3	4	-1	82	229.259	1	↓ MOL2 SDF SMILES Flexibase

11804994

Analogs

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Popular Name: (1R)-6-amino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1R)-6-amino-2,3,4,9-tetrahydro-…

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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)	1.42	4.57	-48.88	3	4	-1	82	229.259	1	↓ MOL2 SDF SMILES Flexibase

11804995

Analogs

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Popular Name: (1S)-6-dimethylamino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1S)-6-dimethylamino-2,3,4,9-tet…

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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)	2.45	-0.35	-49.07	1	4	-1	59	257.313	2	↓ MOL2 SDF SMILES Flexibase

11804996

Analogs

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Popular Name: (1R)-6-dimethylamino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1R)-6-dimethylamino-2,3,4,9-tet…

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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)	2.45	-0.44	-49.08	1	4	-1	59	257.313	2	↓ MOL2 SDF SMILES Flexibase

11804997

Analogs

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Popular Name: (1S)-6-diethylamino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1S)-6-diethylamino-2,3,4,9-tetr…

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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)	3.20	0.19	-49.01	1	4	-1	59	285.367	4	↓ MOL2 SDF SMILES Flexibase

11804998

Analogs

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Popular Name: (1R)-6-diethylamino-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1R)-6-diethylamino-2,3,4,9-tetr…

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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)	3.20	0.21	-48.9	1	4	-1	59	285.367	4	↓ MOL2 SDF SMILES Flexibase

11804999

Analogs

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Popular Name: (1R)-6-(1-piperidyl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1R)-6-(1-piperidyl)-2,3,4,9-tet…

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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)	3.36	-2.4	-47.4	1	4	-1	59	297.378	2	↓ MOL2 SDF SMILES Flexibase

11805000

Analogs

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Popular Name: (1S)-6-(1-piperidyl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1S)-6-(1-piperidyl)-2,3,4,9-tet…

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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)	3.36	-2.43	-47.65	1	4	-1	59	297.378	2	↓ MOL2 SDF SMILES Flexibase

11805001

Analogs

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Popular Name: (1S)-6-(4-methylpiperazin-1-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1S)-6-(4-methylpiperazin-1-yl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	-2.19	-74.91	2	5	0	64	313.401	2	↓ MOL2 SDF SMILES Flexibase

11805002

Analogs

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Popular Name: (1R)-6-(4-methylpiperazin-1-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic (1R)-6-(4-methylpiperazin-1-yl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	-2.15	-74.66	2	5	0	64	313.401	2	↓ MOL2 SDF SMILES Flexibase

11814180

Analogs

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Popular Name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine N-(2,1,3-benzoxadiazol-5-ylmethy…

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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)	4.21	-0.71	-59.29	3	5	1	71	333.415	4	↓ MOL2 SDF SMILES Flexibase

11995182

Analogs

11995185
11995195
11995196

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Popular Name: (1R)-N-[[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2,3,4,9-tetrahydro-1H-carb (1R)-N-[[(5R)-3-[(4-fluorophenyl…

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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)	4.21	-1.03	-16.76	2	5	0	66	405.473	5	↓ MOL2 SDF SMILES Flexibase

11995185

Analogs

11995195
11995196
11995182

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2,3,4,9-tetrahydro-1H-carb (1R)-N-[[(5S)-3-[(4-fluorophenyl…

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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)	4.21	-1.08	-17.42	2	5	0	66	405.473	5	↓ MOL2 SDF SMILES Flexibase

11995195

Analogs

11995196
11995182
11995185

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2,3,4,9-tetrahydro-1H-carb (1S)-N-[[(5R)-3-[(4-fluorophenyl…

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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)	4.21	-1.09	-17.12	2	5	0	66	405.473	5	↓ MOL2 SDF SMILES Flexibase

11995196

Analogs

11995182
11995185

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]methyl]-2,3,4,9-tetrahydro-1H-carb (1S)-N-[[(5S)-3-[(4-fluorophenyl…

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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)	4.21	-1.11	-17.28	2	5	0	66	405.473	5	↓ MOL2 SDF SMILES Flexibase

11995732

Analogs

11995733

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Popular Name: (1R)-N-[2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3,4,9-tetrahydro-1H-carbazole (1R)-N-[2-[(2R)-2-methyl-3,5-dih…

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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)	3.89	-2.16	-52.6	3	5	1	59	404.534	4	↓ MOL2 SDF SMILES Flexibase

11995733

Analogs

11995732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3,4,9-tetrahydro-1H-carbazole (1R)-N-[2-[(2S)-2-methyl-3,5-dih…

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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)	3.89	-1.81	-51.26	3	5	1	59	404.534	4	↓ MOL2 SDF SMILES Flexibase

11998514

Analogs

11998517
11998520
11998523

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Popular Name: [(1S)-1-[4-(2-pyridyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-[(1R)-2,3,4,9-tetrahydro-1H- [(1S)-1-[4-(2-pyridyl)piperazine…

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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	-3.38	-48.28	2	7	1	74	498.651	3	↓ MOL2 SDF SMILES Flexibase

11998517

Analogs

11998520
11998523
11998514

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Popular Name: [(1S)-1-[4-(2-pyridyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-[(1S)-2,3,4,9-tetrahydro-1H- [(1S)-1-[4-(2-pyridyl)piperazine…

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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	-3.37	-49.8	2	7	1	74	498.651	3	↓ MOL2 SDF SMILES Flexibase

11998520

Analogs

11998523
11998514
11998517

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[4-(2-pyridyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-[(1R)-2,3,4,9-tetrahydro-1H- [(1R)-1-[4-(2-pyridyl)piperazine…

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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	-3.35	-48.23	2	7	1	74	498.651	3	↓ MOL2 SDF SMILES Flexibase

11998523

Analogs

11998514
11998517

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[4-(2-pyridyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]-[(1S)-2,3,4,9-tetrahydro-1H- [(1R)-1-[4-(2-pyridyl)piperazine…

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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	-3.33	-44.49	2	7	1	74	498.651	3	↓ MOL2 SDF SMILES Flexibase

20358287

Analogs

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Popular Name: CHEMBRDG-BB5874535 CHEMBRDG-BB5874535

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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)	3.62	8.35	-40.7	3	3	1	32	286.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.31	-48.14	3	3	1	36	286.443	5	↓ MOL2 SDF SMILES Flexibase

20358288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CHEMBRDG-BB5874535 CHEMBRDG-BB5874535

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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)	3.62	8.5	-41.46	3	3	1	32	286.443	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.28	-47.95	3	3	1	36	286.443	5	↓ MOL2 SDF SMILES Flexibase

12007227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-oxopyrrolidin-1-yl)phenyl]carbamoylmethyl [2-(2-oxopyrrolidin-1-yl)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)	3.60	0.15	-17.21	2	7	0	92	431.492	6	↓ MOL2 SDF SMILES Flexibase

12007230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-oxopyrrolidin-1-yl)phenyl]carbamoylmethyl [3-(2-oxopyrrolidin-1-yl)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)	3.62	-0.4	-18.54	2	7	0	92	431.492	6	↓ MOL2 SDF SMILES Flexibase

12007249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(cyclopropylcarbamoyl)phenyl]carbamoylmethyl [3-(cyclopropylcarbamoyl)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)	3.82	-1.97	-23.53	3	7	0	100	431.492	7	↓ MOL2 SDF SMILES Flexibase

12007282

Analogs

12007286

Draw Identity 99% 90% 80% 70%

Popular Name: [8-(methylcarbamoyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl]carbonylmethyl [8-(methylcarbamoyl)-7-oxa-10-az…

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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)	3.49	-1.23	-19.6	2	8	0	101	447.491	5	↓ MOL2 SDF SMILES Flexibase

12007286

Analogs

12007282

Draw Identity 99% 90% 80% 70%

Popular Name: [8-(methylcarbamoyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl]carbonylmethyl [8-(methylcarbamoyl)-7-oxa-10-az…

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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)	3.49	-1.23	-19.63	2	8	0	101	447.491	5	↓ MOL2 SDF SMILES Flexibase

12007323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylpyrazol-3-yl)carbamoylmethyl (2,5-dimethylpyrazol-3-yl)carbam…

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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)	3.08	0.31	-16.02	2	7	0	89	366.421	5	↓ MOL2 SDF SMILES Flexibase

12007325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]carbonylmethyl [4-(4-acetyl-2-fluoro-phenyl)pip…

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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)	4.41	-0.14	-15.85	1	7	0	83	477.536	6	↓ MOL2 SDF SMILES Flexibase

12008021

Analogs

12008025

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(cyclopropylcarbamoyl)phenyl]carbamoylmethyl [3-(cyclopropylcarbamoyl)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)	4.05	-1.6	-23.33	3	7	0	100	445.519	7	↓ MOL2 SDF SMILES Flexibase

12008025

Analogs

12008021

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(cyclopropylcarbamoyl)phenyl]carbamoylmethyl [3-(cyclopropylcarbamoyl)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)	4.05	-1.63	-23.22	3	7	0	100	445.519	7	↓ MOL2 SDF SMILES Flexibase

12008121

Analogs

12008124

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]carbonylmethyl [4-(4-acetyl-2-fluoro-phenyl)pip…

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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)	4.64	0.12	-15.92	1	7	0	83	491.563	6	↓ MOL2 SDF SMILES Flexibase

12008124

Analogs

12008121

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]carbonylmethyl [4-(4-acetyl-2-fluoro-phenyl)pip…

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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)	4.64	0.2	-15.84	1	7	0	83	491.563	6	↓ MOL2 SDF SMILES Flexibase

20888997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(2-iodophenyl)amino]-2-oxo-ethyl] [2-[(2-iodophenyl)amino]-2-oxo-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)	5.32	11.69	-13.03	2	5	0	71	474.298	5	↓ MOL2 SDF SMILES Flexibase

20889001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-oxo-2-[(3,4,5-trimethoxyphenyl)amino]ethyl] [2-oxo-2-[(3,4,5-trimethoxypheny…

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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)	3.92	9.61	-20.69	2	8	0	99	438.48	8	↓ MOL2 SDF SMILES Flexibase

20891985

Analogs

20891989
3538214
3538215

Draw Identity 99% 90% 80% 70%

Popular Name: acetonyl acetonyl

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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)	3.26	9.82	-13.21	1	4	0	59	285.343	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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