Molecule Details

MAK-UNK-f983951f-6 View Submission
CC(Cl)C(=O)N1CCOCC1
Molecular Properties
SMILES:
CC(Cl)C(=O)N1CCOCC1
MW: 177.06
Fraction sp3: 0.86
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 29.54
cLogP: 0.47
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-05754
Enamine SCR: Z56921778
Mcule: MCULE-1010835566
MolPort: MolPort-004-411-948

secondary_halide_sulfate

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.447

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.421

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.407

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.367

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.333

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.310

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CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.300

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N=C(N=C(N)N)N1CCOCC1

KEI-TRE-fa9ada3e-9
0.295

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.284

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.283

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O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.278

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.271

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.271

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.263

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.262

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.256

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.255

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.254

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.250

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.250

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CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.250

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.244

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)N2CCOCC2)c2cccnc2)cc1

ALP-POS-0c0a3b93-1
0.244

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.244

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.242

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COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.242

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCOCC2)c2cccnc2)cc1

ALP-POS-84f19ead-2
0.241

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.240

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CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.238

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.238

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.238

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O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.238

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.237

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.236

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CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.235

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.234

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NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.234

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.234

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CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.234

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CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.234

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.233

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.232

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.232

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.231

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.231

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.227

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.225

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.225

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.225

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.225

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.225

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.224

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O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)C(c1ccccc1)c1ccc2ccccc2c1

ARI-TAT-5792557e-4
0.224

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.222

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CC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-1
0.222

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O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl

JUL-TUD-06b2044f-151
0.222

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.222

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.221

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.221

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O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.221

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.220

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-1
0.220

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CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-4
0.220

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.220

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.219

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CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-5
0.219

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C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.219

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CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.218

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.217

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.216

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.216

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.216

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.216

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.216

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.215

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.215

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.215

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CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.215

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.214

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.214

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1

DAN-MCD-3ec20f87-1
0.213

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Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1

PAT-GYR-de8eec61-5
0.213

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.213

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.212

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.212

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.212

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.212

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CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.211

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CCC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-9
0.211

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.211

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O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.211

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O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.211

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.210

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.210

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.210

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.209

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CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.209

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.209

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CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.208

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Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.208

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 22:52:10 +0000