Molecule Details

DAR-DIA-2964957d-5 View Submission
O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O
Molecular Properties
SMILES:
O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O
MW: 324.04
Fraction sp3: 0.0
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 76.88
cLogP: 2.41
Covalent Warhead: ✗
Covalent Fragment: ✗

diketo group

1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues

O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.592

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O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.532

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.386

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.386

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.386

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.386

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O=c1c(Nc2cccc(Cl)c2)c(Nc2n[nH]c3ccccc23)c1=O

DAR-DIA-2964957d-3
0.365

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Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-2
0.349

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O=c1c(Nc2cccc(Cl)c2)c(Nc2cncc3ccccc23)c1=O

DAR-DIA-2964957d-1
0.349

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.341

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O=c1c(Oc2cccc(Cl)c2)c(On2nnc3ccccc32)c1=O

DAR-DIA-2964957d-4
0.333

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Cc1ccncc1N(C)c1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-8
0.326

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.311

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.310

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.310

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.310

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.300

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O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.297

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.296

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COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.295

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.294

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.293

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.293

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.290

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O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1

BAR-COM-0f94fc3d-24
0.283

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.278

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Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.277

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.276

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.276

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O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-667e571f-1
0.274

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.270

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.267

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.267

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O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.265

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.265

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Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.265

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.265

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.265

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.257

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cn1

ALP-POS-75715966-5
0.257

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O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21

DAR-DIA-53551c05-9
0.255

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-6
0.252

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12
0.252

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1

ALP-POS-75715966-1
0.250

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1

NAU-LAT-56d5284e-8
0.248

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.247

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.247

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O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21

DAR-DIA-53551c05-8
0.247

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CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.245

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.245

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-3
0.243

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O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.243

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O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.243

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.241

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.238

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.238

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.237

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O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-2
0.237

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O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21

VLA-UNK-dc1d9354-1
0.237

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O=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-2
0.236

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.236

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.235

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O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Cn3nnc4ccccc43)c2)N1

DAR-DIA-667e571f-7
0.235

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CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.235

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O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.235

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O=S1(=O)CC(Nc2cccc(Cl)c2)C=N1

MAK-UNK-942dcb71-5
0.235

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O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1

MAK-UNK-752736de-3
0.235

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COc1cc(Cl)cc(N(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

MAT-POS-06036648-2
0.234

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O=S1(=O)C=NC(Nc2cccc(Cl)c2)C1

MAK-UNK-942dcb71-6
0.232

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NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b72a1bbc-46
0.232

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.231

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[N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1

OLG-UNK-911c2067-1
0.231

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.231

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.230

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.230

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CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.229

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O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.229

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.229

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.229

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.229

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.229

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O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.228

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-40
0.227

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O=C1CC(c2cccc(Cl)c2)C(=O)C1n1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-5
0.227

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.226

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.226

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.226

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-3
0.225

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.223

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.223

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.223

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.222

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CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.222

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-d0525fbf-58
0.222

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O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.221

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CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.221

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.221

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.221

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.221

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.221

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sat, 10 Oct 2020 13:51:59 +0000